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 2026.02.01 23:31:54
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 = 2
MAGMOM = 0.054 0.06 0.006 0.131 0.186 0.011 0.002 0.049 0.004 0 2*0.001 -0.001 0.003 0.001 6*0 -0.003 0.746
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.77 0.32 0.75
NPAR = 4
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom 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 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 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 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
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
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 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
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 1.30 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 = 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
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
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 5 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (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 0.058 0.108 0.176-
2 0.372 0.175 0.173-
3 0.857 0.482 0.308- 19 1.30
4 0.011 0.199 0.492-
5 0.700 0.387 0.439-
6 0.214 0.431 0.869-
7 0.618 0.885 0.148- 15 0.78
8 0.042 0.905 0.814-
9 0.827 0.493 0.653- 22 0.41
10 0.981 0.975 0.157-
11 0.465 0.808 0.309-
12 0.301 0.520 0.515-
13 0.319 0.854 0.654- 23 0.95
14 0.296 0.858 0.988-
15 0.682 0.850 0.147- 7 0.78
16 0.410 0.762 0.331-
17 0.804 0.773 0.330-
18 0.211 0.239 0.633-
19 0.957 0.550 0.308- 3 1.30
20 0.409 0.840 0.161-
21 0.824 0.578 0.770-
22 0.824 0.466 0.683- 9 0.41
23 0.315 0.871 0.560- 13 0.95
LATTYP: Found a simple tetragonal cell.
ALAT = 10.0000000000
C/A-ratio = 1.1000000000
Lattice vectors:
A1 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.0000000000)
A3 = ( 11.0000000000, 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 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
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 overall 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 : 1100.0000
direct lattice vectors reciprocal lattice vectors
11.000000000 0.000000000 0.000000000 0.090909091 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
11.000000000 10.000000000 10.000000000 0.090909091 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.058401450 0.108144350 0.176045840
0.372301350 0.174849360 0.172749720
0.857025910 0.481504420 0.307596740
0.011280950 0.199419870 0.492293200
0.700473060 0.387220060 0.438646450
0.214445340 0.430600460 0.869083910
0.618353840 0.885202720 0.148349530
0.042066600 0.904762600 0.814320640
0.827104520 0.493290540 0.652742260
0.981491080 0.974910870 0.156848720
0.465174820 0.808473940 0.309481650
0.300522430 0.519743230 0.514928930
0.318684020 0.853686940 0.653523960
0.295969430 0.857626840 0.987906090
0.681768030 0.849572060 0.146538310
0.409514730 0.761680960 0.331240960
0.804233030 0.772619150 0.330352790
0.211280710 0.239056440 0.632841930
0.957291090 0.550331080 0.307651190
0.409147520 0.840058010 0.160703000
0.824140090 0.578339150 0.770468800
0.824266430 0.465606220 0.683402160
0.314955590 0.870611760 0.559965590
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
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
----------------------------------------------------------------------------------------
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)
0.045454545 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
0.045454545 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
0.500000 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
0.045455 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.045455 0.050000 0.000000 1.000000
0.045455 0.000000 0.050000 1.000000
0.000000 0.050000 0.050000 1.000000
0.045455 0.050000 0.050000 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 = 23
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 135000
max r-space proj IRMAX = 2352 max aug-charges IRDMAX= 4302
dimension x,y,z NGX = 54 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 108 NGYF= 100 NGZF= 100
support grid NGXF= 108 NGYF= 100 NGZF= 100
ions per type = 1 2 4 15 1
NGX,Y,Z is equivalent to a cutoff of 8.16, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.32, 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 = 2 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. 17.94 16.31 16.31*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 -0.00050
ROPT = -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= -0.277E-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 = 16.00 28.09 12.01 1.00 14.00
Ionic Valenz
ZVAL = 6.00 4.00 4.00 1.00 5.00
Atomic Wigner-Seitz radii
RWIGS = 0.73 1.11 0.77 0.32 0.75
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 50.0000 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. = 47.83 322.75
Fermi-wavevector in a.u.,A,eV,Ry = 0.584253 1.104077 4.644363 0.341351
Thomas-Fermi vector in A = 1.629875
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
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 15
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 : 1100.00
direct lattice vectors reciprocal lattice vectors
11.000000000 0.000000000 0.000000000 0.090909091 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
11.000000000 10.000000000 10.000000000 0.090909091 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.04545455 0.00000000 0.00000000 0.125
0.00000000 0.05000000 0.00000000 0.125
0.00000000 0.00000000 0.05000000 0.125
0.04545455 0.05000000 0.00000000 0.125
0.04545455 0.00000000 0.05000000 0.125
0.00000000 0.05000000 0.05000000 0.125
0.04545455 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
0.50000000 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)
0.05840145 0.10814435 0.17604584
0.37230135 0.17484936 0.17274972
0.85702591 0.48150442 0.30759674
0.01128095 0.19941987 0.49229320
0.70047306 0.38722006 0.43864645
0.21444534 0.43060046 0.86908391
0.61835384 0.88520272 0.14834953
0.04206660 0.90476260 0.81432064
0.82710452 0.49329054 0.65274226
0.98149108 0.97491087 0.15684872
0.46517482 0.80847394 0.30948165
0.30052243 0.51974323 0.51492893
0.31868402 0.85368694 0.65352396
0.29596943 0.85762684 0.98790609
0.68176803 0.84957206 0.14653831
0.40951473 0.76168096 0.33124096
0.80423303 0.77261915 0.33035279
0.21128071 0.23905644 0.63284193
0.95729109 0.55033108 0.30765119
0.40914752 0.84005801 0.16070300
0.82414009 0.57833915 0.77046880
0.82426643 0.46560622 0.68340216
0.31495559 0.87061176 0.55996559
position of ions in cartesian coordinates (Angst):
0.64241595 1.08144350 1.76045840
4.09531485 1.74849360 1.72749720
9.42728501 4.81504420 3.07596740
0.12409045 1.99419870 4.92293200
7.70520366 3.87220060 4.38646450
2.35889874 4.30600460 8.69083910
6.80189224 8.85202720 1.48349530
0.46273260 9.04762600 8.14320640
9.09814972 4.93290540 6.52742260
10.79640188 9.74910870 1.56848720
5.11692302 8.08473940 3.09481650
3.30574673 5.19743230 5.14928930
3.50552422 8.53686940 6.53523960
3.25566373 8.57626840 9.87906090
7.49944833 8.49572060 1.46538310
4.50466203 7.61680960 3.31240960
8.84656333 7.72619150 3.30352790
2.32408781 2.39056440 6.32841930
10.53020199 5.50331080 3.07651190
4.50062272 8.40058010 1.60703000
9.06554099 5.78339150 7.70468800
9.06693073 4.65606220 6.83402160
3.46451149 8.70611760 5.59965590
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 20031
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 19940
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 19980
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 19980
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 20012
k-point 6 : 0.5000 0.0000 0.5000 plane waves: 20012
k-point 7 : 0.0000 0.5000 0.5000 plane waves: 19992
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 19992
maximum and minimum number of plane-waves per node : 20031 19940
maximum number of plane-waves: 20031
maximum index in each direction:
IXMAX= 17 IYMAX= 16 IZMAX= 16
IXMIN= -18 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 72 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 133277. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2250. kBytes
fftplans : 9805. kBytes
grid : 39441. kBytes
one-center: 141. kBytes
wavefun : 51640. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 35 NGY = 33 NGZ = 33
(NGX =108 NGY =100 NGZ =100)
gives a total of 38115 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization 1.2510000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2225
Maximum index for augmentation-charges 1019 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.172
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) : 0.2273750E+03 (-0.1273789E+04)
number of electron 50.0000000 magnetization 1.2510000
augmentation part 50.0000000 magnetization 1.2510000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -446.08838101
-Hartree energ DENC = -899.21028386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 99.22569026
PAW double counting = 1193.74450417 -1163.95454741
entropy T*S EENTRO = 0.00523972
eigenvalues EBANDS = -243.09748946
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.37503906 eV
energy without entropy = 227.36979934 energy(sigma->0) = 227.37329248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.2241363E+03 (-0.2152035E+03)
number of electron 50.0000000 magnetization 1.2510000
augmentation part 50.0000000 magnetization 1.2510000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -446.08838101
-Hartree energ DENC = -899.21028386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 99.22569026
PAW double counting = 1193.74450417 -1163.95454741
entropy T*S EENTRO = -0.00961985
eigenvalues EBANDS = -467.21893292
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.23873603 eV
energy without entropy = 3.24835588 energy(sigma->0) = 3.24194264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.5833236E+02 (-0.5327666E+02)
number of electron 50.0000000 magnetization 1.2510000
augmentation part 50.0000000 magnetization 1.2510000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -446.08838101
-Hartree energ DENC = -899.21028386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 99.22569026
PAW double counting = 1193.74450417 -1163.95454741
entropy T*S EENTRO = -0.06448438
eigenvalues EBANDS = -525.49642578
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.09362136 eV
energy without entropy = -55.02913698 energy(sigma->0) = -55.07212657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.3483991E+01 (-0.3343732E+01)
number of electron 50.0000000 magnetization 1.2510000
augmentation part 50.0000000 magnetization 1.2510000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -446.08838101
-Hartree energ DENC = -899.21028386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 99.22569026
PAW double counting = 1193.74450417 -1163.95454741
entropy T*S EENTRO = -0.05564551
eigenvalues EBANDS = -528.98925542
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.57761214 eV
energy without entropy = -58.52196663 energy(sigma->0) = -58.55906364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1857194E+00 (-0.1840238E+00)
number of electron 49.9999993 magnetization 1.0186918
augmentation part 1.0214818 magnetization 0.3875977
Broyden mixing:
rms(total) = 0.27480E+01 rms(broyden)= 0.27462E+01
rms(prec ) = 0.44133E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -446.08838101
-Hartree energ DENC = -899.21028386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 99.22569026
PAW double counting = 1193.74450417 -1163.95454741
entropy T*S EENTRO = -0.05369730
eigenvalues EBANDS = -529.17692304
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.76333154 eV
energy without entropy = -58.70963424 energy(sigma->0) = -58.74543244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.4723106E+02 (-0.2948446E+02)
number of electron 49.9999989 magnetization 1.0696006
augmentation part 0.0761668 magnetization -0.3362001
Broyden mixing:
rms(total) = 0.51060E+01 rms(broyden)= 0.51028E+01
rms(prec ) = 0.84825E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3310
0.3310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -446.08838101
-Hartree energ DENC = -983.97388258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.26080618
PAW double counting = 1509.86698355 -1480.64403854
entropy T*S EENTRO = 0.00351349
eigenvalues EBANDS = -497.16969686
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.99438914 eV
energy without entropy = -105.99790262 energy(sigma->0) = -105.99556030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.5887767E+02 (-0.8594850E+01)
number of electron 49.9999987 magnetization 1.0930399
augmentation part 0.2552248 magnetization -0.1677188
Broyden mixing:
rms(total) = 0.20842E+01 rms(broyden)= 0.20789E+01
rms(prec ) = 0.34234E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3350
0.3350 0.3350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -446.08838101
-Hartree energ DENC = -949.95294650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.02339897
PAW double counting = 1506.96133453 -1477.63011096
entropy T*S EENTRO = -0.04231304
eigenvalues EBANDS = -471.13800923
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.11672060 eV
energy without entropy = -47.07440756 energy(sigma->0) = -47.10261625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.1619904E+01 (-0.3546395E+01)
number of electron 49.9999974 magnetization 1.1212313
augmentation part 0.8027876 magnetization -0.4591607
Broyden mixing:
rms(total) = 0.19897E+01 rms(broyden)= 0.19862E+01
rms(prec ) = 0.34641E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3030
0.4498 0.2768 0.1825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -446.08838101
-Hartree energ DENC = -943.96359160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.64861516
PAW double counting = 1531.71047866 -1502.41167304
entropy T*S EENTRO = 0.00548700
eigenvalues EBANDS = -475.14805832
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -45.49681651 eV
energy without entropy = -45.50230351 energy(sigma->0) = -45.49864551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2196282E+01 (-0.9725069E+00)
number of electron 49.9999967 magnetization 1.1266643
augmentation part 0.7465589 magnetization -0.1819746
Broyden mixing:
rms(total) = 0.18002E+01 rms(broyden)= 0.17987E+01
rms(prec ) = 0.30851E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2605
0.4813 0.2435 0.2435 0.0738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -446.08838101
-Hartree energ DENC = -949.56825711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.94168306
PAW double counting = 1557.79403326 -1528.52976037
entropy T*S EENTRO = 0.02595339
eigenvalues EBANDS = -467.62611205
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.30053418 eV
energy without entropy = -43.32648758 energy(sigma->0) = -43.30918532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) : 0.2077873E+01 (-0.3731409E+00)
number of electron 49.9999981 magnetization 1.0685625
augmentation part 0.6111763 magnetization 0.3539189
Broyden mixing:
rms(total) = 0.11607E+01 rms(broyden)= 0.11594E+01
rms(prec ) = 0.17496E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2298
0.4700 0.2514 0.2514 0.0881 0.0881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -446.08838101
-Hartree energ DENC = -952.25481265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.11654569
PAW double counting = 1569.89083418 -1540.63971153
entropy T*S EENTRO = -0.09267148
eigenvalues EBANDS = -462.90477084
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -41.22266100 eV
energy without entropy = -41.12998952 energy(sigma->0) = -41.19177050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.3925217E+00 (-0.3051755E+00)
number of electron 49.9999970 magnetization 1.0124328
augmentation part 0.5456871 magnetization 0.9600740
Broyden mixing:
rms(total) = 0.15590E+01 rms(broyden)= 0.15566E+01
rms(prec ) = 0.24005E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2087
0.5023 0.2435 0.2435 0.1253 0.0831 0.0542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -446.08838101
-Hartree energ DENC = -952.60856150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.10319314
PAW double counting = 1579.24629904 -1549.96617966
entropy T*S EENTRO = -0.08507406
eigenvalues EBANDS = -462.96678533
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -41.61518273 eV
energy without entropy = -41.53010867 energy(sigma->0) = -41.58682471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) : 0.3382376E+00 (-0.1206033E+00)
number of electron 49.9999984 magnetization 0.8318422
augmentation part 0.5341857 magnetization 1.5205403
Broyden mixing:
rms(total) = 0.12729E+01 rms(broyden)= 0.12721E+01
rms(prec ) = 0.17435E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1808
0.5018 0.2440 0.2440 0.1256 0.0831 0.0612 0.0061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -446.08838101
-Hartree energ DENC = -953.09422793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.23946792
PAW double counting = 1583.68963854 -1554.39683938
entropy T*S EENTRO = -0.05084883
eigenvalues EBANDS = -462.32606110
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -41.27694514 eV
energy without entropy = -41.22609632 energy(sigma->0) = -41.25999553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.3580739E+00 (-0.1356094E+00)
number of electron 49.9999977 magnetization 0.9024162
augmentation part 0.5672198 magnetization 2.4465262
Broyden mixing:
rms(total) = 0.13050E+01 rms(broyden)= 0.13046E+01
rms(prec ) = 0.17968E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2015
0.4984 0.1939 0.2378 0.2378 0.1263 0.1263 0.1081 0.0830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -446.08838101
-Hartree energ DENC = -952.28082969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.41667091
PAW double counting = 1585.21346151 -1555.89811331
entropy T*S EENTRO = -0.01120348
eigenvalues EBANDS = -463.73693065
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -41.63501908 eV
energy without entropy = -41.62381560 energy(sigma->0) = -41.63128459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) : 0.1308031E+00 (-0.1228467E-01)
number of electron 49.9999977 magnetization 0.8921954
augmentation part 0.5722642 magnetization 2.0136861
Broyden mixing:
rms(total) = 0.12806E+01 rms(broyden)= 0.12805E+01
rms(prec ) = 0.17878E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2023
0.4944 0.1665 0.1665 0.2325 0.2325 0.1736 0.1736 0.0983 0.0832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -446.08838101
-Hartree energ DENC = -951.91601049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.40282226
PAW double counting = 1583.94950616 -1554.63365037
entropy T*S EENTRO = -0.03930658
eigenvalues EBANDS = -463.92950261
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -41.50421599 eV
energy without entropy = -41.46490941 energy(sigma->0) = -41.49111380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.3673542E-01 (-0.1506374E-01)
number of electron 49.9999976 magnetization 0.6999356
augmentation part 0.5771352 magnetization 2.3862305
Broyden mixing:
rms(total) = 0.13427E+01 rms(broyden)= 0.13427E+01
rms(prec ) = 0.18300E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2453
0.4903 0.3240 0.3240 0.2828 0.2828 0.2020 0.2020 0.1675 0.0949 0.0830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -446.08838101
-Hartree energ DENC = -951.63197169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.37799109
PAW double counting = 1582.78030165 -1553.46212703
entropy T*S EENTRO = -0.00845451
eigenvalues EBANDS = -464.25861655
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -41.54095141 eV
energy without entropy = -41.53249690 energy(sigma->0) = -41.53813324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) :-0.5335380E+00 (-0.2910984E+00)
number of electron 49.9999972 magnetization 0.6962343
augmentation part 0.6523196 magnetization 1.4244975
Broyden mixing:
rms(total) = 0.13637E+01 rms(broyden)= 0.13624E+01
rms(prec ) = 0.19385E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2246
0.4908 0.3160 0.3160 0.2845 0.2845 0.2022 0.2022 0.1667 0.0949 0.0830
0.0304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -446.08838101
-Hartree energ DENC = -950.90806624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.78806834
PAW double counting = 1584.71069800 -1555.35418685
entropy T*S EENTRO = 0.04696228
eigenvalues EBANDS = -466.01989054
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -42.07448938 eV
energy without entropy = -42.12145166 energy(sigma->0) = -42.09014347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) :-0.1596198E+00 (-0.2261551E-01)
number of electron 49.9999972 magnetization 0.7121522
augmentation part 0.6598072 magnetization 1.4002637
Broyden mixing:
rms(total) = 0.13599E+01 rms(broyden)= 0.13598E+01
rms(prec ) = 0.19446E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2796
0.4810 0.4810 0.4936 0.2873 0.2873 0.1720 0.2819 0.2819 0.2055 0.2055
0.0830 0.0947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -446.08838101
-Hartree energ DENC = -951.40774944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.87847626
PAW double counting = 1585.87213423 -1556.51349809
entropy T*S EENTRO = 0.04562640
eigenvalues EBANDS = -465.77102412
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -42.23410914 eV
energy without entropy = -42.27973554 energy(sigma->0) = -42.24931794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.1476268E+00 (-0.1363642E-01)
number of electron 49.9999972 magnetization 0.5948053
augmentation part 0.6627760 magnetization 1.1555514
Broyden mixing:
rms(total) = 0.13255E+01 rms(broyden)= 0.13254E+01
rms(prec ) = 0.19149E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3765
0.8200 0.8200 0.4824 0.4824 0.4820 0.3793 0.3793 0.1726 0.2467 0.2467
0.2055 0.0947 0.0830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -446.08838101
-Hartree energ DENC = -952.27072180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.05844574
PAW double counting = 1588.43832250 -1559.08678483
entropy T*S EENTRO = 0.05597265
eigenvalues EBANDS = -465.23889586
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -42.38173597 eV
energy without entropy = -42.43770862 energy(sigma->0) = -42.40039352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.1304475E+01 (-0.6473686E+00)
number of electron 49.9999971 magnetization 0.0246829
augmentation part 0.6687220 magnetization -0.2780337
Broyden mixing:
rms(total) = 0.10348E+01 rms(broyden)= 0.10342E+01
rms(prec ) = 0.16046E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4716
1.0703 1.0703 0.6870 0.6870 0.6591 0.5177 0.5177 0.1727 0.2995 0.2995
0.2317 0.2124 0.0947 0.0830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -446.08838101
-Hartree energ DENC = -957.06151818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57033241
PAW double counting = 1615.81844785 -1586.39898046
entropy T*S EENTRO = 0.06096644
eigenvalues EBANDS = -461.72843442
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -41.07726072 eV
energy without entropy = -41.13822716 energy(sigma->0) = -41.09758287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.9396711E+04 (-0.8228630E+04)
number of electron 50.0000014 magnetization 0.0207745
augmentation part -0.1870914 magnetization 1.2005113
Broyden mixing:
rms(total) = 0.14892E+04 rms(broyden)= 0.14892E+04
rms(prec ) = 0.14892E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4403
1.0702 1.0702 0.6873 0.6873 0.6597 0.5179 0.5179 0.1727 0.2995 0.2995
0.2317 0.2124 0.0947 0.0830 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -446.08838101
-Hartree energ DENC = -974.41605167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.18517523
PAW double counting = 1701.57491548 -1676.83764932
entropy T*S EENTRO = -0.03409279
eigenvalues EBANDS = -9867.92216787
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9437.78794533 eV
energy without entropy = -9437.75385253 energy(sigma->0) = -9437.77658106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.6290132E+04 (-0.9839442E+03)
number of electron 50.0000027 magnetization -1.3490673
augmentation part -0.5303253 magnetization -5.4901653
Broyden mixing:
rms(total) = 0.15095E+04 rms(broyden)= 0.15095E+04
rms(prec ) = 0.15095E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4131
1.0719 1.0719 0.6879 0.6879 0.6579 0.5177 0.5177 0.1727 0.2995 0.2995
0.2316 0.2124 0.0947 0.0830 0.0016 0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -446.08838101
-Hartree energ DENC = -975.09668911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 161.99311584
PAW double counting = 1727.75403956 -1700.52399659
entropy T*S EENTRO = 0.00037290
eigenvalues EBANDS = -16182.70907381
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15727.92030558 eV
energy without entropy = -15727.92067849 energy(sigma->0) = -15727.92042988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) : 0.1578830E+05 (-0.5405994E+03)
number of electron 50.0000012 magnetization -2.3577978
augmentation part 0.0307941 magnetization -3.2687225
Broyden mixing:
rms(total) = 0.40407E+01 rms(broyden)= 0.34362E+01
rms(prec ) = 0.47190E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4012
1.0314 1.0314 0.8228 0.6858 0.6858 0.4899 0.4899 0.1727 0.3108 0.2806
0.0830 0.0947 0.2390 0.2114 0.1698 0.0073 0.0134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -446.08838101
-Hartree energ DENC = -984.47211868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 194.13941549
PAW double counting = 1428.05072057 -1398.64310600
entropy T*S EENTRO = -0.01153997
eigenvalues EBANDS = -419.34150531
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 60.38379172 eV
energy without entropy = 60.39533169 energy(sigma->0) = 60.38763838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.2306550E+02 (-0.1958664E+02)
number of electron 50.0000001 magnetization -2.7195806
augmentation part 0.5060900 magnetization -0.8271417
Broyden mixing:
rms(total) = 0.21773E+01 rms(broyden)= 0.21343E+01
rms(prec ) = 0.27231E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4176
0.9663 0.9663 0.9226 0.6325 0.6325 0.4908 0.4908 0.5049 0.5049 0.1727
0.2952 0.2952 0.2314 0.2121 0.0947 0.0830 0.0074 0.0128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -446.08838101
-Hartree energ DENC = -984.63712209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 167.83990356
PAW double counting = 1818.26049487 -1788.04490998
entropy T*S EENTRO = 0.01655747
eigenvalues EBANDS = -416.77856083
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 37.31828863 eV
energy without entropy = 37.30173116 energy(sigma->0) = 37.31276947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.4373610E+02 (-0.8830276E+01)
number of electron 49.9999971 magnetization -2.7892235
augmentation part 0.7331057 magnetization -0.5926237
Broyden mixing:
rms(total) = 0.14470E+01 rms(broyden)= 0.14392E+01
rms(prec ) = 0.17209E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4353
0.9454 0.9454 0.8932 0.7071 0.7071 0.6505 0.6505 0.4983 0.4983 0.1727
0.3828 0.2891 0.2891 0.2306 0.2123 0.0947 0.0830 0.0074 0.0128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -446.08838101
-Hartree energ DENC = -973.39189268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 132.70323295
PAW double counting = 1745.64483931 -1716.37940401
entropy T*S EENTRO = 0.01392167
eigenvalues EBANDS = -435.67043657
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6.41781371 eV
energy without entropy = -6.43173538 energy(sigma->0) = -6.42245426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) :-0.9648940E+01 (-0.4247728E+01)
number of electron 49.9999960 magnetization -2.7076268
augmentation part 0.8376006 magnetization -0.7854247
Broyden mixing:
rms(total) = 0.13595E+01 rms(broyden)= 0.13579E+01
rms(prec ) = 0.17801E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4687
0.9495 0.9495 0.9476 0.7606 0.7606 0.8084 0.8084 0.4995 0.4995 0.4964
0.4964 0.1727 0.2919 0.2919 0.2308 0.2122 0.0947 0.0830 0.0074 0.0128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -446.08838101
-Hartree energ DENC = -971.40841540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 125.54933694
PAW double counting = 1738.55488726 -1708.91047649
entropy T*S EENTRO = -0.02459228
eigenvalues EBANDS = -440.48941968
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16.06675402 eV
energy without entropy = -16.04216174 energy(sigma->0) = -16.05855659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) :-0.1172344E+01 (-0.1071338E+01)
number of electron 49.9999968 magnetization -2.5746653
augmentation part 0.7792131 magnetization -2.2066589
Broyden mixing:
rms(total) = 0.11676E+01 rms(broyden)= 0.11651E+01
rms(prec ) = 0.14243E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4630
0.9486 0.9486 0.9448 0.8392 0.8392 0.7637 0.7637 0.5148 0.5148 0.4764
0.4764 0.1727 0.2912 0.2912 0.2958 0.2309 0.2122 0.0947 0.0830 0.0074
0.0128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -446.08838101
-Hartree energ DENC = -978.48359309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 125.98871764
PAW double counting = 1724.20981243 -1695.01931890
entropy T*S EENTRO = 0.04863340
eigenvalues EBANDS = -434.64527490
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -17.23909778 eV
energy without entropy = -17.28773119 energy(sigma->0) = -17.25530892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.1075573E+01 (-0.2805955E+00)
number of electron 49.9999971 magnetization -2.6639244
augmentation part 0.6793390 magnetization -1.7714933
Broyden mixing:
rms(total) = 0.97727E+00 rms(broyden)= 0.97648E+00
rms(prec ) = 0.11959E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4851
0.9884 0.9884 0.9883 0.9883 0.7575 0.7575 0.9053 0.4623 0.4623 0.5150
0.5150 0.4732 0.4732 0.1727 0.2924 0.2924 0.2309 0.2122 0.0947 0.0830
0.0074 0.0128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -446.08838101
-Hartree energ DENC = -982.61272449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.99812120
PAW double counting = 1732.26985973 -1703.03112570
entropy T*S EENTRO = -0.00435021
eigenvalues EBANDS = -431.44523075
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16.16352459 eV
energy without entropy = -16.15917438 energy(sigma->0) = -16.16207452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) : 0.2205906E+01 (-0.1126548E+00)
number of electron 49.9999972 magnetization -2.7332653
augmentation part 0.5787048 magnetization -0.9328148
Broyden mixing:
rms(total) = 0.98587E+00 rms(broyden)= 0.98491E+00
rms(prec ) = 0.12091E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4732
0.9961 0.9961 1.0278 1.0278 0.7544 0.7544 0.8806 0.1727 0.5126 0.5126
0.4957 0.4957 0.3904 0.3904 0.0830 0.0947 0.2927 0.2927 0.2122 0.2307
0.2497 0.0074 0.0128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -446.08838101
-Hartree energ DENC = -984.91803152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 130.91593800
PAW double counting = 1720.20335636 -1690.90706036
entropy T*S EENTRO = 0.00807116
eigenvalues EBANDS = -429.92181804
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13.95761877 eV
energy without entropy = -13.96568993 energy(sigma->0) = -13.96030916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.1014563E+01 (-0.1604956E-01)
number of electron 49.9999973 magnetization -2.8372889
augmentation part 0.5786332 magnetization -1.0835143
Broyden mixing:
rms(total) = 0.95268E+00 rms(broyden)= 0.95263E+00
rms(prec ) = 0.11745E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5402
1.0404 1.0404 1.1949 1.1949 1.1170 0.7503 0.7503 0.6202 0.6202 0.6114
0.6114 0.5290 0.5290 0.4788 0.4788 0.1727 0.2921 0.2921 0.2309 0.2122
0.0947 0.0830 0.0074 0.0128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -446.08838101
-Hartree energ DENC = -984.84792657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 130.14574300
PAW double counting = 1720.98738919 -1691.71007014
entropy T*S EENTRO = 0.00275970
eigenvalues EBANDS = -430.21200263
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14.97218182 eV
energy without entropy = -14.97494152 energy(sigma->0) = -14.97310172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.4222239E+01 (-0.4274151E+00)
number of electron 49.9999975 magnetization -2.7395841
augmentation part 0.5955297 magnetization -1.2928771
Broyden mixing:
rms(total) = 0.86074E+00 rms(broyden)= 0.86014E+00
rms(prec ) = 0.10622E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5756
1.5629 1.5629 1.0381 1.0381 0.9844 0.7199 0.7199 0.6556 0.6556 0.6818
0.6818 0.6224 0.6224 0.4818 0.4818 0.4834 0.1727 0.2921 0.2921 0.2309
0.2122 0.0947 0.0830 0.0074 0.0128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -446.08838101
-Hartree energ DENC = -985.19788904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.44518856
PAW double counting = 1721.30040074 -1692.07254427
entropy T*S EENTRO = -0.00405209
eigenvalues EBANDS = -431.32745048
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -19.19442095 eV
energy without entropy = -19.19036886 energy(sigma->0) = -19.19307026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.2594829E+01 (-0.3069414E+00)
number of electron 49.9999976 magnetization -2.7586076
augmentation part 0.5866696 magnetization -1.0752015
Broyden mixing:
rms(total) = 0.82964E+00 rms(broyden)= 0.82914E+00
rms(prec ) = 0.10228E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5819
1.6590 1.6590 1.0376 1.0376 0.6582 0.6582 0.7007 0.7007 0.7518 0.7518
0.7142 0.6545 0.6545 0.5670 0.5670 0.4799 0.4799 0.1727 0.2921 0.2921
0.2309 0.2122 0.0947 0.0830 0.0074 0.0128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -446.08838101
-Hartree energ DENC = -985.67777520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 125.82173768
PAW double counting = 1728.82345623 -1699.61089131
entropy T*S EENTRO = 0.04898918
eigenvalues EBANDS = -431.85669237
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -21.78925017 eV
energy without entropy = -21.83823935 energy(sigma->0) = -21.80557989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.6651326E-01 (-0.1415315E+00)
number of electron 49.9999977 magnetization -2.8685365
augmentation part 0.5805527 magnetization -1.1245731
Broyden mixing:
rms(total) = 0.80179E+00 rms(broyden)= 0.80160E+00
rms(prec ) = 0.96364E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6101
1.7318 1.7318 1.0361 1.0361 1.1066 1.1066 0.6534 0.6534 0.6908 0.6908
0.6580 0.6580 0.1727 0.6385 0.6385 0.4823 0.4823 0.5805 0.4992 0.2921
0.2921 0.2309 0.2122 0.0947 0.0830 0.0074 0.0128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -446.08838101
-Hartree energ DENC = -985.97713341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 125.88028116
PAW double counting = 1724.39280348 -1695.20846045
entropy T*S EENTRO = 0.04570026
eigenvalues EBANDS = -431.65088009
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -21.85576343 eV
energy without entropy = -21.90146368 energy(sigma->0) = -21.87099685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1352
total energy-change (2. order) : 0.3837340E+01 (-0.2688656E+00)
number of electron 49.9999978 magnetization -2.9193313
augmentation part 0.5542563 magnetization -0.9913307
Broyden mixing:
rms(total) = 0.80082E+00 rms(broyden)= 0.80066E+00
rms(prec ) = 0.92399E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6195
1.7585 1.7585 1.0331 1.0331 1.1606 1.1606 0.7068 0.7068 0.6452 0.6452
0.6739 0.6739 0.6372 0.6372 0.5974 0.5777 0.5777 0.4819 0.4819 0.1727
0.2921 0.2921 0.2309 0.2122 0.0947 0.0830 0.0074 0.0128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -446.08838101
-Hartree energ DENC = -987.13762296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 129.55352091
PAW double counting = 1715.75450739 -1686.52159284
entropy T*S EENTRO = 0.05210434
eigenvalues EBANDS = -430.38126625
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -18.01842378 eV
energy without entropy = -18.07052812 energy(sigma->0) = -18.03579189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.1406325E+01 (-0.7751044E-01)
number of electron 49.9999979 magnetization -2.9467792
augmentation part 0.5567759 magnetization -1.0519714
Broyden mixing:
rms(total) = 0.81564E+00 rms(broyden)= 0.81560E+00
rms(prec ) = 0.93121E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6103
1.7566 1.7566 1.0318 1.0318 1.1529 1.1529 0.7130 0.7130 0.6438 0.6438
0.6864 0.6864 0.6171 0.6171 0.6384 0.5664 0.5664 0.4809 0.4809 0.1727
0.2921 0.2921 0.2309 0.2122 0.0947 0.0830 0.3627 0.0074 0.0128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -446.08838101
-Hartree energ DENC = -987.34033512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 130.94756483
PAW double counting = 1719.36971788 -1690.02864403
entropy T*S EENTRO = 0.05524298
eigenvalues EBANDS = -430.27757062
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16.61209845 eV
energy without entropy = -16.66734143 energy(sigma->0) = -16.63051278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) : 0.7382635E+00 (-0.2129708E-01)
number of electron 49.9999979 magnetization -3.0755180
augmentation part 0.5575400 magnetization -1.2099579
Broyden mixing:
rms(total) = 0.82503E+00 rms(broyden)= 0.82501E+00
rms(prec ) = 0.93503E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6534
2.0243 2.0243 1.0308 1.0308 1.1289 1.1289 1.0150 1.0150 0.7107 0.7107
0.6515 0.6515 0.8090 0.6658 0.6658 0.1727 0.5868 0.5868 0.4815 0.4815
0.5196 0.0830 0.0947 0.2921 0.2921 0.2122 0.2309 0.2862 0.0074 0.0128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -446.08838101
-Hartree energ DENC = -987.21057603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 131.38316441
PAW double counting = 1693.44023110 -1664.20435472
entropy T*S EENTRO = 0.05045579
eigenvalues EBANDS = -429.99468112
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.87383495 eV
energy without entropy = -15.92429074 energy(sigma->0) = -15.89065355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) : 0.2031302E+01 (-0.1591129E+00)
number of electron 49.9999981 magnetization -3.0330828
augmentation part 0.5909406 magnetization -2.0138062
Broyden mixing:
rms(total) = 0.89648E+00 rms(broyden)= 0.89616E+00
rms(prec ) = 0.10522E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6410
1.7936 1.7936 1.4372 1.4372 1.0313 1.0313 0.9644 0.9644 0.7099 0.7099
0.6514 0.6514 0.6653 0.6653 0.6501 0.6501 0.6549 0.4815 0.4815 0.5304
0.1727 0.2921 0.2921 0.2309 0.2122 0.0947 0.0830 0.2594 0.2594 0.0074
0.0128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -446.08838101
-Hartree energ DENC = -986.65648770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.17916663
PAW double counting = 1660.88850062 -1631.57392518
entropy T*S EENTRO = -0.01223234
eigenvalues EBANDS = -430.32948028
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13.84253263 eV
energy without entropy = -13.83030029 energy(sigma->0) = -13.83845518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) :-0.7895101E+00 (-0.1460098E+00)
number of electron 49.9999981 magnetization -3.0610940
augmentation part 0.6160639 magnetization -2.6040216
Broyden mixing:
rms(total) = 0.95061E+00 rms(broyden)= 0.95048E+00
rms(prec ) = 0.11607E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6338
1.7251 1.7251 1.4325 1.4325 1.0313 1.0313 1.0192 1.0192 0.7099 0.7099
0.6513 0.6513 0.6694 0.6694 0.7097 0.7097 0.1727 0.4816 0.4816 0.5508
0.5508 0.0830 0.0947 0.2122 0.2309 0.2921 0.2921 0.3426 0.3426 0.2375
0.0074 0.0128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -446.08838101
-Hartree energ DENC = -986.61343079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 132.76326563
PAW double counting = 1657.78205090 -1628.45319304
entropy T*S EENTRO = -0.01411262
eigenvalues EBANDS = -430.75854849
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14.63204277 eV
energy without entropy = -14.61793015 energy(sigma->0) = -14.62733856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) : 0.3089949E+00 (-0.1367360E-01)
number of electron 49.9999981 magnetization -2.9396538
augmentation part 0.6155736 magnetization -2.4568490
Broyden mixing:
rms(total) = 0.95525E+00 rms(broyden)= 0.95524E+00
rms(prec ) = 0.11647E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6400
1.8078 1.8078 1.3325 1.3325 1.0312 1.0312 1.0536 1.0536 0.7103 0.7103
0.6522 0.6522 0.4902 0.4902 0.6692 0.6692 0.7073 0.7073 0.1727 0.4815
0.4815 0.5416 0.5416 0.0830 0.0947 0.4301 0.2921 0.2921 0.2122 0.2309
0.3385 0.0074 0.0128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -446.08838101
-Hartree energ DENC = -986.54048256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 132.99598864
PAW double counting = 1656.68139105 -1627.35976246
entropy T*S EENTRO = -0.01209338
eigenvalues EBANDS = -430.75001482
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14.32304789 eV
energy without entropy = -14.31095451 energy(sigma->0) = -14.31901677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) :-0.1283014E+01 (-0.8065063E-01)
number of electron 49.9999981 magnetization -2.9650750
augmentation part 0.6157280 magnetization -2.5302855
Broyden mixing:
rms(total) = 0.94042E+00 rms(broyden)= 0.94042E+00
rms(prec ) = 0.11519E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6310
1.7304 1.7304 1.3876 1.3876 1.0313 1.0313 1.0525 1.0525 0.7106 0.7106
0.6520 0.6520 0.6693 0.6693 0.7080 0.7080 0.4815 0.4815 0.5461 0.5461
0.4592 0.4592 0.1727 0.4431 0.2921 0.2921 0.2309 0.2122 0.0947 0.0830
0.4248 0.3306 0.0074 0.0128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -446.08838101
-Hartree energ DENC = -986.75706726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 132.01325565
PAW double counting = 1658.39627693 -1629.07875499
entropy T*S EENTRO = -0.01724967
eigenvalues EBANDS = -430.82444841
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.60606212 eV
energy without entropy = -15.58881245 energy(sigma->0) = -15.60031223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) : 0.7617211E-01 (-0.4418649E-02)
number of electron 49.9999981 magnetization -2.9068674
augmentation part 0.6147073 magnetization -2.4452720
Broyden mixing:
rms(total) = 0.94014E+00 rms(broyden)= 0.94014E+00
rms(prec ) = 0.11503E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6417
1.7758 1.7758 1.4118 1.4118 1.0312 1.0312 1.0166 1.0166 0.7051 0.7051
0.7103 0.7103 0.6512 0.6512 0.6669 0.6669 0.1727 0.6970 0.6970 0.4814
0.4814 0.5517 0.5517 0.4473 0.4473 0.4432 0.0830 0.0947 0.2921 0.2921
0.2122 0.2309 0.3264 0.0074 0.0128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -446.08838101
-Hartree energ DENC = -986.67352339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 132.05627341
PAW double counting = 1658.77643932 -1629.46160077
entropy T*S EENTRO = -0.01643759
eigenvalues EBANDS = -430.87296661
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.52989001 eV
energy without entropy = -15.51345242 energy(sigma->0) = -15.52441081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) : 0.4572582E-01 (-0.1387781E-01)
number of electron 49.9999981 magnetization -2.6926191
augmentation part 0.6129083 magnetization -2.2319036
Broyden mixing:
rms(total) = 0.93530E+00 rms(broyden)= 0.93530E+00
rms(prec ) = 0.11400E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6930
1.9454 1.9454 1.3445 1.3445 1.3505 1.3505 1.0322 1.0322 0.9675 0.6500
0.6500 0.7077 0.7077 0.7798 0.7798 0.8484 0.8484 0.1727 0.6791 0.6791
0.6417 0.4815 0.4815 0.5660 0.5660 0.0830 0.0947 0.2122 0.2309 0.2921
0.2921 0.4469 0.4076 0.3173 0.0074 0.0128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -446.08838101
-Hartree energ DENC = -987.02694876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 132.23105406
PAW double counting = 1658.44853973 -1629.12557113
entropy T*S EENTRO = -0.01948397
eigenvalues EBANDS = -430.65367975
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.48416419 eV
energy without entropy = -15.46468022 energy(sigma->0) = -15.47766953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1304
total energy-change (2. order) : 0.1777432E+01 (-0.6800910E-01)
number of electron 49.9999982 magnetization -2.6718441
augmentation part 0.5996805 magnetization -2.0443076
Broyden mixing:
rms(total) = 0.90208E+00 rms(broyden)= 0.90204E+00
rms(prec ) = 0.10666E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7032
2.2110 2.2110 1.4231 1.4231 1.0321 1.0321 1.2039 1.2039 1.1091 0.7961
0.7961 0.6499 0.6499 0.7075 0.7075 0.8427 0.8427 0.6755 0.6755 0.7775
0.1727 0.4815 0.4815 0.5503 0.5503 0.0830 0.0947 0.4506 0.2921 0.2921
0.2122 0.2309 0.4062 0.4062 0.3221 0.0074 0.0128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -446.08838101
-Hartree energ DENC = -988.63566391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 134.36765386
PAW double counting = 1659.01356997 -1629.69627375
entropy T*S EENTRO = -0.03013559
eigenvalues EBANDS = -429.38780797
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13.70673176 eV
energy without entropy = -13.67659617 energy(sigma->0) = -13.69668656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) : 0.2761825E+01 (-0.7287354E-01)
number of electron 49.9999982 magnetization -2.6879189
augmentation part 0.6042666 magnetization -2.2741004
Broyden mixing:
rms(total) = 0.92673E+00 rms(broyden)= 0.92671E+00
rms(prec ) = 0.11083E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6961
2.1638 2.1638 1.4498 1.4498 1.0320 1.0320 1.1846 1.1846 1.0030 1.0030
0.7904 0.7904 0.6498 0.6498 0.7076 0.7076 0.7861 0.7861 0.6717 0.6717
0.1727 0.4815 0.4815 0.5558 0.5558 0.4625 0.4625 0.0830 0.0947 0.2122
0.2309 0.2921 0.2921 0.4501 0.4093 0.3189 0.0074 0.0128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -446.08838101
-Hartree energ DENC = -989.06168555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.18846635
PAW double counting = 1652.55475805 -1623.14448720
entropy T*S EENTRO = -0.03181636
eigenvalues EBANDS = -429.11206770
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10.94490678 eV
energy without entropy = -10.91309042 energy(sigma->0) = -10.93430132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.2570851E+00 (-0.1170614E-01)
number of electron 49.9999982 magnetization -2.6115510
augmentation part 0.6067724 magnetization -2.2629702
Broyden mixing:
rms(total) = 0.92828E+00 rms(broyden)= 0.92827E+00
rms(prec ) = 0.11151E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7057
2.2220 2.2220 1.5240 1.5240 1.0319 1.0319 1.2780 1.1947 1.1947 0.8362
0.8362 0.7873 0.7873 0.6500 0.6500 0.7092 0.7092 0.6787 0.6787 0.6044
0.6044 0.1727 0.6590 0.4815 0.4815 0.5538 0.5538 0.0830 0.0947 0.4670
0.2122 0.2309 0.2921 0.2921 0.4255 0.4255 0.3206 0.0074 0.0128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -446.08838101
-Hartree energ DENC = -988.82253514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.97604583
PAW double counting = 1653.07456849 -1623.66040744
entropy T*S EENTRO = -0.03171454
eigenvalues EBANDS = -429.39987474
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11.20199192 eV
energy without entropy = -11.17027738 energy(sigma->0) = -11.19142040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) :-0.1086824E+01 (-0.4322041E-01)
number of electron 49.9999982 magnetization -2.6182766
augmentation part 0.6095901 magnetization -2.3761002
Broyden mixing:
rms(total) = 0.92096E+00 rms(broyden)= 0.92096E+00
rms(prec ) = 0.11184E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6881
2.2217 2.2217 1.5236 1.5236 1.0319 1.0319 1.1947 1.1947 1.2778 0.7876
0.7876 0.6500 0.6500 0.7092 0.7092 0.8362 0.8362 0.6787 0.6787 0.6041
0.6041 0.1727 0.6590 0.4815 0.4815 0.5537 0.5537 0.0830 0.0947 0.4671
0.2122 0.2309 0.2921 0.2921 0.4257 0.4257 0.3206 0.0128 0.0074 0.0032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -446.08838101
-Hartree energ DENC = -988.67087118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.11286943
PAW double counting = 1656.15775585 -1626.75949729
entropy T*S EENTRO = -0.02847144
eigenvalues EBANDS = -429.76252647
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12.28881547 eV
energy without entropy = -12.26034403 energy(sigma->0) = -12.27932499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.3546931E-01 (-0.2403157E-02)
number of electron 49.9999982 magnetization -2.6195065
augmentation part 0.6091669 magnetization -2.3711437
Broyden mixing:
rms(total) = 0.92264E+00 rms(broyden)= 0.92264E+00
rms(prec ) = 0.11198E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6970
2.2170 2.2170 1.5367 1.5367 1.4282 1.0319 1.0319 1.1845 1.1845 0.8269
0.8269 0.6500 0.6500 0.7092 0.7092 0.8184 0.8184 0.6798 0.6798 0.6047
0.6047 0.1727 0.6174 0.4815 0.4815 0.5506 0.5506 0.4827 0.4827 0.4618
0.0830 0.0947 0.2921 0.2921 0.2122 0.2309 0.4008 0.4008 0.3203 0.0074
0.0128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -446.08838101
-Hartree energ DENC = -988.66302592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.13296223
PAW double counting = 1656.20752440 -1626.80926718
entropy T*S EENTRO = -0.02877494
eigenvalues EBANDS = -429.75469039
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12.25334617 eV
energy without entropy = -12.22457123 energy(sigma->0) = -12.24375452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) :-0.3641760E-01 (-0.9353970E-02)
number of electron 49.9999982 magnetization -2.5544684
augmentation part 0.6084325 magnetization -2.2899451
Broyden mixing:
rms(total) = 0.92468E+00 rms(broyden)= 0.92468E+00
rms(prec ) = 0.11182E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7216
2.1969 2.1969 1.5968 1.5968 1.6241 1.0317 1.0317 1.2096 1.2096 0.8254
0.8254 0.8454 0.8454 0.6500 0.6500 0.7087 0.7087 0.1727 0.6855 0.6855
0.7543 0.7543 0.6865 0.6865 0.4815 0.4815 0.6022 0.5592 0.5592 0.5003
0.5003 0.0830 0.0947 0.2122 0.2309 0.2921 0.2921 0.4692 0.4305 0.3202
0.0074 0.0128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -446.08838101
-Hartree energ DENC = -988.72564912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.15825337
PAW double counting = 1658.50894266 -1629.09414320
entropy T*S EENTRO = -0.02923318
eigenvalues EBANDS = -429.76985994
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12.28976377 eV
energy without entropy = -12.26053059 energy(sigma->0) = -12.28001937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) :-0.4662959E+00 (-0.3680731E-01)
number of electron 49.9999982 magnetization -2.4228880
augmentation part 0.6084490 magnetization -2.1676352
Broyden mixing:
rms(total) = 0.93252E+00 rms(broyden)= 0.93252E+00
rms(prec ) = 0.11235E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7281
2.2533 2.2533 1.6863 1.6863 1.6119 1.0318 1.0318 1.2154 1.2154 0.9679
0.9679 0.8292 0.8292 0.6500 0.6500 0.7088 0.7088 0.6961 0.6961 0.7690
0.7690 0.6821 0.6821 0.1727 0.6086 0.4815 0.4815 0.5489 0.5489 0.4507
0.4507 0.0830 0.0947 0.4815 0.4815 0.4648 0.2122 0.2309 0.2921 0.2921
0.3202 0.0074 0.0128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -446.08838101
-Hartree energ DENC = -988.80498401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 135.83447613
PAW double counting = 1663.96813862 -1634.57260885
entropy T*S EENTRO = -0.02858985
eigenvalues EBANDS = -429.81441734
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12.75605968 eV
energy without entropy = -12.72746983 energy(sigma->0) = -12.74652973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) : 0.2223183E+00 (-0.2155231E-01)
number of electron 49.9999982 magnetization -1.7524260
augmentation part 0.6079117 magnetization -1.5570027
Broyden mixing:
rms(total) = 0.94366E+00 rms(broyden)= 0.94365E+00
rms(prec ) = 0.11340E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7609
2.4909 2.4909 1.6861 1.6861 1.0319 1.0319 1.2084 1.2084 1.4461 1.3265
1.3265 0.8112 0.8112 0.7481 0.7481 0.6500 0.6500 0.7069 0.7069 0.8389
0.8389 0.1727 0.6731 0.6731 0.5922 0.5922 0.4814 0.4814 0.5780 0.5780
0.5953 0.5729 0.5729 0.0830 0.0947 0.2122 0.2309 0.2921 0.2921 0.4714
0.4569 0.3202 0.0074 0.0128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -446.08838101
-Hartree energ DENC = -989.09544134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.05728190
PAW double counting = 1667.43534298 -1638.02672849
entropy T*S EENTRO = -0.02389790
eigenvalues EBANDS = -429.54222416
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12.53374138 eV
energy without entropy = -12.50984348 energy(sigma->0) = -12.52577542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) : 0.9952871E-01 (-0.3201500E+00)
number of electron 49.9999984 magnetization -2.0732494
augmentation part 0.5887484 magnetization -1.8747514
Broyden mixing:
rms(total) = 0.94551E+00 rms(broyden)= 0.94540E+00
rms(prec ) = 0.11247E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7537
2.6256 2.6256 1.5838 1.5838 1.0831 1.0831 1.2084 1.2084 0.9006 0.9006
1.0540 1.0540 0.6202 0.6202 0.7297 0.7297 0.1685 0.7115 0.7115 0.6174
0.6174 0.0081 0.0150 0.0786 0.5623 0.5623 0.6506 0.6506 0.4419 0.4419
0.5330 0.5330 0.5565 0.5565 0.2693 0.2693 0.3245 0.4048 0.4048 0.4498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -446.08838101
-Hartree energ DENC = -989.84728571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 135.77724237
PAW double counting = 1689.30147776 -1659.90774730
entropy T*S EENTRO = -0.00641869
eigenvalues EBANDS = -428.41340673
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12.43421267 eV
energy without entropy = -12.42779398 energy(sigma->0) = -12.43207311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) :-0.1404803E+01 (-0.1026803E+00)
number of electron 49.9999983 magnetization -1.8933222
augmentation part 0.6075601 magnetization -1.8323599
Broyden mixing:
rms(total) = 0.94732E+00 rms(broyden)= 0.94731E+00
rms(prec ) = 0.11307E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7568
2.7810 2.7810 1.5659 1.5659 1.0549 1.0549 1.2223 1.2223 1.0109 1.0109
1.0549 1.0549 0.5979 0.5979 0.7714 0.7714 0.5969 0.5969 0.6930 0.6930
0.1724 0.6359 0.6359 0.6425 0.6425 0.4684 0.4684 0.0081 0.0150 0.0794
0.4625 0.4625 0.5493 0.5493 0.4986 0.4986 0.4454 0.2782 0.2782 0.2174
0.3203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -446.08838101
-Hartree energ DENC = -988.45703209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 134.39030155
PAW double counting = 1681.93183857 -1652.55997986
entropy T*S EENTRO = -0.01461764
eigenvalues EBANDS = -429.79145190
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13.83901574 eV
energy without entropy = -13.82439809 energy(sigma->0) = -13.83414319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) : 0.1125012E+01 (-0.5189127E-01)
number of electron 49.9999984 magnetization -1.7944124
augmentation part 0.6033209 magnetization -1.6543121
Broyden mixing:
rms(total) = 0.93967E+00 rms(broyden)= 0.93964E+00
rms(prec ) = 0.11066E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7924
3.0973 3.0973 1.6664 1.6664 1.1590 1.1590 1.0491 1.0491 1.2607 1.2607
0.9805 0.9805 0.6725 0.6725 0.7873 0.7873 0.6157 0.6157 0.1693 0.6774
0.6774 0.7229 0.7229 0.0079 0.0146 0.0796 0.5771 0.5771 0.6531 0.6531
0.4139 0.4139 0.6195 0.5673 0.5673 0.2450 0.2450 0.3405 0.3405 0.4870
0.4870 0.4444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -446.08838101
-Hartree energ DENC = -988.60802399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 135.38807620
PAW double counting = 1684.96269828 -1655.57042360
entropy T*S EENTRO = -0.01272189
eigenvalues EBANDS = -429.53553395
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12.71400331 eV
energy without entropy = -12.70128142 energy(sigma->0) = -12.70976268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) : 0.3688152E+00 (-0.3623804E-01)
number of electron 49.9999985 magnetization -1.4549671
augmentation part 0.6010593 magnetization -1.1408009
Broyden mixing:
rms(total) = 0.94072E+00 rms(broyden)= 0.94068E+00
rms(prec ) = 0.10787E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8060
3.2085 3.2085 1.7372 1.7372 1.1178 1.1178 1.3921 1.3921 1.1380 1.1380
0.9440 0.9440 0.6737 0.6737 0.8003 0.8003 0.1743 0.6203 0.6203 0.8176
0.8176 0.6683 0.6683 0.0079 0.0146 0.0797 0.5029 0.5029 0.6481 0.6481
0.6324 0.6324 0.5073 0.5073 0.2660 0.2660 0.2500 0.3032 0.4998 0.4998
0.4445 0.5328 0.5021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -446.08838101
-Hartree energ DENC = -987.99027804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 135.40780650
PAW double counting = 1681.56091138 -1652.17356821
entropy T*S EENTRO = -0.02066968
eigenvalues EBANDS = -429.79131567
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12.34518808 eV
energy without entropy = -12.32451840 energy(sigma->0) = -12.33829819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
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| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 7 1 8 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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