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 2026.02.02 18:16:44
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 0.346 0.835 0.275- 6 1.08
2 0.287 0.974 0.756- 4 1.75
3 0.661 0.694 0.651-
4 0.318 0.010 0.589- 5 1.23 2 1.75
5 0.416 0.007 0.530- 4 1.23
6 0.249 0.838 0.290- 1 1.08
7 0.449 0.358 0.110-
8 0.738 0.161 0.714- 9 0.66
9 0.728 0.182 0.776- 8 0.66
10 0.491 0.533 0.212-
11 0.176 0.796 0.062-
12 0.989 0.626 0.849-
13 0.712 0.518 0.211- 14 0.63
14 0.766 0.516 0.234- 13 0.63
15 0.551 0.070 0.782-
16 0.153 0.743 0.382-
17 0.546 0.557 0.157-
18 0.628 0.442 0.677-
19 0.725 0.492 0.604-
20 0.465 0.587 0.686-
21 0.016 0.578 0.156-
22 0.633 0.437 0.764-
23 0.457 0.059 0.155-
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)
0.346265100 0.835120960 0.275338560
0.287228850 0.973765920 0.756080580
0.660624380 0.693778350 0.651397910
0.318387410 0.010025700 0.588831070
0.416235410 0.006659820 0.529605940
0.249434660 0.838138040 0.290072070
0.448791890 0.357983790 0.109638910
0.738018360 0.161332000 0.714226230
0.728243930 0.181855110 0.775569990
0.490754180 0.533108160 0.211614090
0.175908070 0.796287600 0.061822790
0.989201900 0.626131460 0.849471270
0.712409850 0.517847000 0.210586390
0.765573900 0.516415480 0.234266900
0.551380350 0.069703840 0.782179520
0.152942020 0.742927000 0.382272240
0.545812870 0.556930340 0.156575980
0.628238690 0.442194410 0.677141640
0.724576370 0.492258710 0.603985130
0.465288640 0.587139240 0.686430310
0.016376790 0.578130340 0.156477040
0.632543010 0.436618330 0.763794730
0.456943940 0.059396450 0.155226280
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)
0.34626510 0.83512096 0.27533856
0.28722885 0.97376592 0.75608058
0.66062438 0.69377835 0.65139791
0.31838741 0.01002570 0.58883107
0.41623541 0.00665982 0.52960594
0.24943466 0.83813804 0.29007207
0.44879189 0.35798379 0.10963891
0.73801836 0.16133200 0.71422623
0.72824393 0.18185511 0.77556999
0.49075418 0.53310816 0.21161409
0.17590807 0.79628760 0.06182279
0.98920190 0.62613146 0.84947127
0.71240985 0.51784700 0.21058639
0.76557390 0.51641548 0.23426690
0.55138035 0.06970384 0.78217952
0.15294202 0.74292700 0.38227224
0.54581287 0.55693034 0.15657598
0.62823869 0.44219441 0.67714164
0.72457637 0.49225871 0.60398513
0.46528864 0.58713924 0.68643031
0.01637679 0.57813034 0.15647704
0.63254301 0.43661833 0.76379473
0.45694394 0.05939645 0.15522628
position of ions in cartesian coordinates (Angst):
3.80891610 8.35120960 2.75338560
3.15951735 9.73765920 7.56080580
7.26686818 6.93778350 6.51397910
3.50226151 0.10025700 5.88831070
4.57858951 0.06659820 5.29605940
2.74378126 8.38138040 2.90072070
4.93671079 3.57983790 1.09638910
8.11820196 1.61332000 7.14226230
8.01068323 1.81855110 7.75569990
5.39829598 5.33108160 2.11614090
1.93498877 7.96287600 0.61822790
10.88122090 6.26131460 8.49471270
7.83650835 5.17847000 2.10586390
8.42131290 5.16415480 2.34266900
6.06518385 0.69703840 7.82179520
1.68236222 7.42927000 3.82272240
6.00394157 5.56930340 1.56575980
6.91062559 4.42194410 6.77141640
7.97034007 4.92258710 6.03985130
5.11817504 5.87139240 6.86430310
0.18014469 5.78130340 1.56477040
6.95797311 4.36618330 7.63794730
5.02638334 0.59396450 1.55226280
--------------------------------------------------------------------------------------------------------
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 133285. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2258. 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 2237
Maximum index for augmentation-charges 1012 (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 : 1376
total energy-change (2. order) : 0.2421714E+03 (-0.1302750E+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 = 39.89363477
-Hartree energ DENC = -1354.52961582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.08658003
PAW double counting = 1193.74450417 -1163.95454741
entropy T*S EENTRO = -0.00636045
eigenvalues EBANDS = -262.81314904
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 242.17135289 eV
energy without entropy = 242.17771334 energy(sigma->0) = 242.17347304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.2585594E+03 (-0.2481669E+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 = 39.89363477
-Hartree energ DENC = -1354.52961582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.08658003
PAW double counting = 1193.74450417 -1163.95454741
entropy T*S EENTRO = -0.00250831
eigenvalues EBANDS = -521.37638323
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16.38802917 eV
energy without entropy = -16.38552086 energy(sigma->0) = -16.38719306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.6086551E+02 (-0.5826926E+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 = 39.89363477
-Hartree energ DENC = -1354.52961582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.08658003
PAW double counting = 1193.74450417 -1163.95454741
entropy T*S EENTRO = -0.03573812
eigenvalues EBANDS = -582.20866021
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -77.25353596 eV
energy without entropy = -77.21779784 energy(sigma->0) = -77.24162325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.3041429E+01 (-0.2883506E+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 = 39.89363477
-Hartree energ DENC = -1354.52961582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.08658003
PAW double counting = 1193.74450417 -1163.95454741
entropy T*S EENTRO = -0.04616053
eigenvalues EBANDS = -585.23966649
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -80.29496465 eV
energy without entropy = -80.24880412 energy(sigma->0) = -80.27957781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.1180444E+00 (-0.1167227E+00)
number of electron 49.9999924 magnetization 1.1585079
augmentation part 0.9736791 magnetization 0.2655436
Broyden mixing:
rms(total) = 0.20680E+01 rms(broyden)= 0.20667E+01
rms(prec ) = 0.30225E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 39.89363477
-Hartree energ DENC = -1354.52961582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.08658003
PAW double counting = 1193.74450417 -1163.95454741
entropy T*S EENTRO = -0.04815799
eigenvalues EBANDS = -585.35571346
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -80.41300907 eV
energy without entropy = -80.36485108 energy(sigma->0) = -80.39695641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) :-0.1771137E+02 (-0.1227447E+02)
number of electron 49.9999943 magnetization 1.0129426
augmentation part 0.6816006 magnetization 0.9413637
Broyden mixing:
rms(total) = 0.31525E+01 rms(broyden)= 0.31508E+01
rms(prec ) = 0.50562E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3502
0.3502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 39.89363477
-Hartree energ DENC = -1422.11496795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62649929
PAW double counting = 1655.11434026 -1625.75597691
entropy T*S EENTRO = 0.01656018
eigenvalues EBANDS = -539.65477259
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.12437631 eV
energy without entropy = -98.14093649 energy(sigma->0) = -98.12989637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) : 0.2662613E+02 (-0.1905181E+01)
number of electron 49.9999920 magnetization 1.0995638
augmentation part 0.4525058 magnetization -0.3828536
Broyden mixing:
rms(total) = 0.15086E+01 rms(broyden)= 0.15073E+01
rms(prec ) = 0.24057E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3769
0.3769 0.3769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 39.89363477
-Hartree energ DENC = -1418.42903332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76859804
PAW double counting = 1762.65008844 -1733.34757959
entropy T*S EENTRO = -0.03364668
eigenvalues EBANDS = -516.75061906
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -71.49825077 eV
energy without entropy = -71.46460409 energy(sigma->0) = -71.48703521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.4217809E-02 (-0.4725609E+00)
number of electron 49.9999948 magnetization 1.3981723
augmentation part 0.8008061 magnetization -0.4153510
Broyden mixing:
rms(total) = 0.15869E+01 rms(broyden)= 0.15844E+01
rms(prec ) = 0.25415E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3624
0.6082 0.3144 0.1646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 39.89363477
-Hartree energ DENC = -1411.63210641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64457582
PAW double counting = 1826.10964267 -1796.73004551
entropy T*S EENTRO = 0.09516308
eigenvalues EBANDS = -523.63363964
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -71.50246858 eV
energy without entropy = -71.59763166 energy(sigma->0) = -71.53418961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) : 0.1347497E+01 (-0.1088396E+01)
number of electron 49.9999930 magnetization 1.4330968
augmentation part 0.6973367 magnetization 0.0205380
Broyden mixing:
rms(total) = 0.10296E+01 rms(broyden)= 0.10270E+01
rms(prec ) = 0.16103E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5679
1.1846 0.4684 0.4684 0.1501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 39.89363477
-Hartree energ DENC = -1419.76569942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 109.25896555
PAW double counting = 2032.42538541 -2003.03915175
entropy T*S EENTRO = -0.04728577
eigenvalues EBANDS = -515.63112747
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -70.15497205 eV
energy without entropy = -70.10768629 energy(sigma->0) = -70.13921013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.4860563E+00 (-0.5288294E+00)
number of electron 49.9999936 magnetization 1.5546058
augmentation part 0.6865225 magnetization -0.3748072
Broyden mixing:
rms(total) = 0.83869E+00 rms(broyden)= 0.83703E+00
rms(prec ) = 0.13158E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5518
1.3535 0.5139 0.5139 0.2374 0.1406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 39.89363477
-Hartree energ DENC = -1428.42487661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 109.95101775
PAW double counting = 2170.85283732 -2141.52593227
entropy T*S EENTRO = -0.05865564
eigenvalues EBANDS = -507.10724767
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -69.66891571 eV
energy without entropy = -69.61026007 energy(sigma->0) = -69.64936383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.5199696E-01 (-0.2307149E+00)
number of electron 49.9999932 magnetization 1.5773352
augmentation part 0.6784515 magnetization 0.3148269
Broyden mixing:
rms(total) = 0.69458E+00 rms(broyden)= 0.69376E+00
rms(prec ) = 0.10008E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4689
1.3301 0.5223 0.5223 0.2287 0.1368 0.0734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 39.89363477
-Hartree energ DENC = -1433.05783040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 110.60780103
PAW double counting = 2274.71230160 -2245.40009106
entropy T*S EENTRO = -0.06495778
eigenvalues EBANDS = -503.05808355
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -69.61691875 eV
energy without entropy = -69.55196097 energy(sigma->0) = -69.59526616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.1557083E+00 (-0.1538280E+00)
number of electron 49.9999933 magnetization 1.4768159
augmentation part 0.6691735 magnetization 1.4678027
Broyden mixing:
rms(total) = 0.65662E+00 rms(broyden)= 0.65580E+00
rms(prec ) = 0.76696E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4165
1.3323 0.5221 0.5221 0.2300 0.1264 0.1264 0.0563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 39.89363477
-Hartree energ DENC = -1434.06918035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 111.00451995
PAW double counting = 2310.16868630 -2280.84341675
entropy T*S EENTRO = -0.08827582
eigenvalues EBANDS = -502.58890177
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -69.77262704 eV
energy without entropy = -69.68435122 energy(sigma->0) = -69.74320177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) :-0.4195668E+00 (-0.2879227E-01)
number of electron 49.9999935 magnetization 1.5040465
augmentation part 0.6843750 magnetization 2.1367012
Broyden mixing:
rms(total) = 0.74056E+00 rms(broyden)= 0.74039E+00
rms(prec ) = 0.92951E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4081
1.3309 0.5251 0.5251 0.1971 0.2223 0.1409 0.1618 0.1618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 39.89363477
-Hartree energ DENC = -1434.27529351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 111.18260759
PAW double counting = 2319.21804870 -2289.88602807
entropy T*S EENTRO = -0.04796717
eigenvalues EBANDS = -503.02750278
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -70.19219385 eV
energy without entropy = -70.14422668 energy(sigma->0) = -70.17620479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.8863456E-01 (-0.1770887E-02)
number of electron 49.9999935 magnetization 1.6153457
augmentation part 0.6849328 magnetization 2.1085893
Broyden mixing:
rms(total) = 0.73880E+00 rms(broyden)= 0.73879E+00
rms(prec ) = 0.93564E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4565
1.3627 0.3997 0.5070 0.5070 0.3484 0.3484 0.2902 0.1444 0.2005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 39.89363477
-Hartree energ DENC = -1434.24253211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 111.19219870
PAW double counting = 2319.16386511 -2289.83154132
entropy T*S EENTRO = -0.05637571
eigenvalues EBANDS = -502.97311536
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -70.10355929 eV
energy without entropy = -70.04718358 energy(sigma->0) = -70.08476739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.1179117E+00 (-0.1812230E-01)
number of electron 49.9999937 magnetization 1.6608045
augmentation part 0.6915335 magnetization 0.7950016
Broyden mixing:
rms(total) = 0.72322E+00 rms(broyden)= 0.72298E+00
rms(prec ) = 0.10014E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4497
1.3563 0.3589 0.4631 0.4631 0.5061 0.5061 0.1439 0.2646 0.2174 0.2174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 39.89363477
-Hartree energ DENC = -1434.54692244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 111.11183464
PAW double counting = 2322.66149807 -2293.33335202
entropy T*S EENTRO = -0.07842385
eigenvalues EBANDS = -502.68004675
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -70.22147096 eV
energy without entropy = -70.14304711 energy(sigma->0) = -70.19532967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.2912458E+00 (-0.2287205E-01)
number of electron 49.9999936 magnetization 1.5995818
augmentation part 0.6947339 magnetization -0.0266685
Broyden mixing:
rms(total) = 0.69521E+00 rms(broyden)= 0.69511E+00
rms(prec ) = 0.96794E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4602
1.3574 0.5706 0.5706 0.3265 0.5085 0.5085 0.2894 0.2894 0.2928 0.1442
0.2042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 39.89363477
-Hartree energ DENC = -1434.62015345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 111.24585864
PAW double counting = 2330.36526377 -2301.02901056
entropy T*S EENTRO = -0.01988430
eigenvalues EBANDS = -503.09873229
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -70.51271678 eV
energy without entropy = -70.49283249 energy(sigma->0) = -70.50608869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.3875699E+00 (-0.4898830E-01)
number of electron 49.9999935 magnetization 1.6145457
augmentation part 0.6909710 magnetization 0.1751119
Broyden mixing:
rms(total) = 0.63346E+00 rms(broyden)= 0.63332E+00
rms(prec ) = 0.85981E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4605
1.3648 0.5898 0.5898 0.5181 0.5181 0.3965 0.3330 0.3330 0.2850 0.1441
0.2058 0.2486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 39.89363477
-Hartree energ DENC = -1435.45210727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 111.50188233
PAW double counting = 2340.69418998 -2311.36077803
entropy T*S EENTRO = -0.01976816
eigenvalues EBANDS = -502.90764694
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -70.90028670 eV
energy without entropy = -70.88051853 energy(sigma->0) = -70.89369731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) : 0.5788437E-01 (-0.2060125E-02)
number of electron 49.9999936 magnetization 1.7091285
augmentation part 0.6903042 magnetization 0.1511255
Broyden mixing:
rms(total) = 0.63902E+00 rms(broyden)= 0.63901E+00
rms(prec ) = 0.87848E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5238
1.3902 0.8020 0.8020 0.5196 0.3024 0.5062 0.5062 0.4515 0.4515 0.4625
0.1441 0.2640 0.2070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 39.89363477
-Hartree energ DENC = -1435.43126609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 111.49669378
PAW double counting = 2340.56029558 -2311.22705271
entropy T*S EENTRO = -0.01815160
eigenvalues EBANDS = -502.86686269
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -70.84240233 eV
energy without entropy = -70.82425073 energy(sigma->0) = -70.83635179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) : 0.1552417E+00 (-0.1151906E-01)
number of electron 49.9999935 magnetization 1.8220847
augmentation part 0.6859873 magnetization 0.1758525
Broyden mixing:
rms(total) = 0.56282E+00 rms(broyden)= 0.56275E+00
rms(prec ) = 0.76258E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5996
1.4345 1.1029 1.1029 0.5624 0.6902 0.6902 0.6823 0.3046 0.4212 0.4212
0.3689 0.1441 0.2069 0.2627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 39.89363477
-Hartree energ DENC = -1435.15492021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 111.55462530
PAW double counting = 2343.28216658 -2313.95184360
entropy T*S EENTRO = -0.04167369
eigenvalues EBANDS = -503.01945637
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -70.68716058 eV
energy without entropy = -70.64548689 energy(sigma->0) = -70.67326935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.6674783E+00 (-0.1214762E+00)
number of electron 49.9999931 magnetization 1.6926516
augmentation part 0.6667307 magnetization -1.1774720
Broyden mixing:
rms(total) = 0.47761E+00 rms(broyden)= 0.47666E+00
rms(prec ) = 0.53929E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5824
1.4443 1.0356 1.0356 0.5361 0.7448 0.7448 0.7673 0.3049 0.4076 0.4076
0.3457 0.3457 0.1441 0.2069 0.2652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 39.89363477
-Hartree energ DENC = -1437.55969111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 112.60027997
PAW double counting = 2382.31672121 -2352.97901936
entropy T*S EENTRO = -0.05983720
eigenvalues EBANDS = -502.31703379
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -71.35463888 eV
energy without entropy = -71.29480169 energy(sigma->0) = -71.33469315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.1387174E+00 (-0.1202565E+00)
number of electron 49.9999929 magnetization 1.6504911
augmentation part 0.6567728 magnetization -0.7198036
Broyden mixing:
rms(total) = 0.38658E+00 rms(broyden)= 0.38597E+00
rms(prec ) = 0.45808E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5899
1.5687 1.0218 1.0218 0.5291 0.7142 0.7142 0.6915 0.3052 0.4988 0.4988
0.4220 0.4220 0.4146 0.1441 0.2069 0.2646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 39.89363477
-Hartree energ DENC = -1439.35428407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 113.09603632
PAW double counting = 2401.80821567 -2372.45278894
entropy T*S EENTRO = -0.06967299
eigenvalues EBANDS = -501.16480363
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -71.49335624 eV
energy without entropy = -71.42368326 energy(sigma->0) = -71.47013192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) :-0.3899119E+00 (-0.3088390E-01)
number of electron 49.9999931 magnetization 1.7267720
augmentation part 0.6722290 magnetization -0.3634989
Broyden mixing:
rms(total) = 0.31264E+00 rms(broyden)= 0.31225E+00
rms(prec ) = 0.38971E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6068
1.5505 0.9983 0.9983 0.5305 0.7685 0.7685 0.6954 0.6954 0.3053 0.6249
0.4343 0.4343 0.4483 0.4483 0.1441 0.2069 0.2646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 39.89363477
-Hartree energ DENC = -1439.99458160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 112.77640055
PAW double counting = 2414.71658303 -2385.38762225
entropy T*S EENTRO = -0.09329327
eigenvalues EBANDS = -500.54469604
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -71.88326817 eV
energy without entropy = -71.78997490 energy(sigma->0) = -71.85217042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) : 0.5990382E+00 (-0.2867759E+00)
number of electron 49.9999928 magnetization 1.9236970
augmentation part 0.6739523 magnetization 0.4649299
Broyden mixing:
rms(total) = 0.31098E+00 rms(broyden)= 0.31027E+00
rms(prec ) = 0.40024E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5971
1.4071 1.0351 1.0351 0.7520 0.7520 0.7782 0.7782 0.5315 0.7438 0.3053
0.4293 0.4293 0.4041 0.4041 0.1441 0.2069 0.2649 0.3475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 39.89363477
-Hartree energ DENC = -1441.20836466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 113.96641815
PAW double counting = 2431.17582075 -2401.77043254
entropy T*S EENTRO = -0.10508123
eigenvalues EBANDS = -499.98653182
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -71.28422995 eV
energy without entropy = -71.17914872 energy(sigma->0) = -71.24920287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.7945744E+00 (-0.1336187E+00)
number of electron 49.9999926 magnetization 2.0812554
augmentation part 0.6679756 magnetization 0.7592076
Broyden mixing:
rms(total) = 0.33526E+00 rms(broyden)= 0.33506E+00
rms(prec ) = 0.40079E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6238
1.4925 1.1250 1.1250 0.8856 0.8856 0.5332 0.7952 0.7952 0.3053 0.6835
0.4120 0.4120 0.4652 0.4652 0.4276 0.4276 0.1441 0.2069 0.2647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 39.89363477
-Hartree energ DENC = -1441.35583705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 114.80002229
PAW double counting = 2436.98767458 -2407.53048481
entropy T*S EENTRO = -0.09399483
eigenvalues EBANDS = -499.94097709
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -70.48965550 eV
energy without entropy = -70.39566067 energy(sigma->0) = -70.45832389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.1189630E+04 (-0.1180858E+04)
number of electron 49.9999965 magnetization 2.1393422
augmentation part 0.3465698 magnetization 2.7435013
Broyden mixing:
rms(total) = 0.68352E+01 rms(broyden)= 0.66416E+01
rms(prec ) = 0.76143E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5973
1.3666 1.3666 0.9136 0.9136 0.5334 0.7946 0.7946 0.8389 0.8389 0.3053
0.4320 0.4320 0.4691 0.4691 0.4274 0.4274 0.1441 0.2647 0.2069 0.0070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 39.89363477
-Hartree energ DENC = -1441.79197821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 114.72991160
PAW double counting = 2443.46128394 -2414.06442936
entropy T*S EENTRO = -0.01647174
eigenvalues EBANDS = -1689.08145227
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1260.11919463 eV
energy without entropy = -1260.10272289 energy(sigma->0) = -1260.11370405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.1200233E+04 (-0.4743458E+03)
number of electron 49.9999935 magnetization 1.9811914
augmentation part 0.6318814 magnetization 1.2621521
Broyden mixing:
rms(total) = 0.14487E+01 rms(broyden)= 0.65500E+00
rms(prec ) = 0.85584E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5742
1.8201 0.9117 0.9117 0.5334 0.9340 0.9340 0.7408 0.7408 0.3053 0.4445
0.4445 0.5953 0.5953 0.4239 0.4239 0.4618 0.1441 0.2644 0.2069 0.2157
0.0063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 39.89363477
-Hartree energ DENC = -1442.00287292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.63743325
PAW double counting = 2446.38136403 -2416.96654923
entropy T*S EENTRO = -0.02105986
eigenvalues EBANDS = -494.55879976
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.88654309 eV
energy without entropy = -59.86548323 energy(sigma->0) = -59.87952314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) :-0.9026047E+01 (-0.3139329E+01)
number of electron 49.9999930 magnetization 1.9298488
augmentation part 0.6675323 magnetization 0.7008940
Broyden mixing:
rms(total) = 0.43850E+00 rms(broyden)= 0.35413E+00
rms(prec ) = 0.38747E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5482
1.8348 0.9069 0.9069 0.5332 0.8645 0.8645 0.7438 0.7438 0.3053 0.6231
0.4320 0.4320 0.5012 0.5012 0.4253 0.4253 0.1441 0.2641 0.2069 0.2315
0.1637 0.0063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 39.89363477
-Hartree energ DENC = -1441.01628301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 115.46738105
PAW double counting = 2456.51811672 -2427.13842305
entropy T*S EENTRO = -0.05905949
eigenvalues EBANDS = -499.32826366
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.91259004 eV
energy without entropy = -68.85353055 energy(sigma->0) = -68.89290355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) :-0.2887120E+01 (-0.2632719E+00)
number of electron 49.9999928 magnetization 2.1433256
augmentation part 0.6635385 magnetization 0.2825678
Broyden mixing:
rms(total) = 0.28626E+00 rms(broyden)= 0.28057E+00
rms(prec ) = 0.32635E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5823
1.8437 0.9496 0.9496 0.5333 1.0163 1.0163 0.3053 0.6034 0.6034 0.7363
0.6953 0.6953 0.4197 0.4197 0.4668 0.4668 0.4310 0.4310 0.1441 0.2646
0.2069 0.1873 0.0063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 39.89363477
-Hartree energ DENC = -1441.24844980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 113.43157319
PAW double counting = 2457.97396440 -2428.59224808
entropy T*S EENTRO = -0.09517697
eigenvalues EBANDS = -499.91331397
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -71.79970983 eV
energy without entropy = -71.70453286 energy(sigma->0) = -71.76798417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) :-0.5814321E+00 (-0.2273130E+00)
number of electron 49.9999930 magnetization 2.2317273
augmentation part 0.6675857 magnetization 1.1789695
Broyden mixing:
rms(total) = 0.39998E+00 rms(broyden)= 0.39938E+00
rms(prec ) = 0.43584E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5744
1.8673 1.1198 1.1198 0.9342 0.9342 0.5333 0.6580 0.6580 0.3053 0.6936
0.6936 0.5798 0.4868 0.4868 0.4194 0.4194 0.3635 0.3635 0.3460 0.1441
0.2645 0.2069 0.1819 0.0063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 39.89363477
-Hartree energ DENC = -1440.58481616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 112.93545779
PAW double counting = 2467.88666786 -2438.52393361
entropy T*S EENTRO = -0.03422068
eigenvalues EBANDS = -500.70423854
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -72.38114194 eV
energy without entropy = -72.34692126 energy(sigma->0) = -72.36973504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.9940835E-01 (-0.2674602E-01)
number of electron 49.9999930 magnetization 2.3021423
augmentation part 0.6646282 magnetization 0.5263285
Broyden mixing:
rms(total) = 0.24521E+00 rms(broyden)= 0.24505E+00
rms(prec ) = 0.28766E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5751
1.8667 1.2224 1.2224 0.8819 0.8819 0.5333 0.6944 0.6944 0.3053 0.6209
0.6209 0.5728 0.5728 0.3972 0.3972 0.4806 0.4295 0.4295 0.3730 0.3730
0.1441 0.2646 0.2069 0.1862 0.0063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 39.89363477
-Hartree energ DENC = -1440.77552628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 112.92211715
PAW double counting = 2470.08989933 -2440.72534575
entropy T*S EENTRO = -0.08514742
eigenvalues EBANDS = -500.35167202
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -72.28173358 eV
energy without entropy = -72.19658616 energy(sigma->0) = -72.25335111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) : 0.3690542E+00 (-0.8973858E-01)
number of electron 49.9999931 magnetization 2.3198705
augmentation part 0.6725910 magnetization 0.6725479
Broyden mixing:
rms(total) = 0.29026E+00 rms(broyden)= 0.29015E+00
rms(prec ) = 0.34459E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5794
1.8259 1.3059 1.3059 0.8462 0.8462 0.5333 0.7263 0.7263 0.3053 0.4838
0.4838 0.6610 0.6610 0.4382 0.4382 0.4915 0.4915 0.4719 0.4309 0.4309
0.1441 0.2069 0.2646 0.3553 0.1829 0.0063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 39.89363477
-Hartree energ DENC = -1441.05564286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 113.14229228
PAW double counting = 2471.69311355 -2442.33004542
entropy T*S EENTRO = -0.07530358
eigenvalues EBANDS = -499.93103474
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -71.91267937 eV
energy without entropy = -71.83737580 energy(sigma->0) = -71.88757818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.1963870E-01 (-0.8214293E-02)
number of electron 49.9999931 magnetization 2.2852007
augmentation part 0.6721002 magnetization 0.5938416
Broyden mixing:
rms(total) = 0.28066E+00 rms(broyden)= 0.28065E+00
rms(prec ) = 0.32611E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6094
1.8468 1.3496 1.3496 0.8905 0.8905 0.8734 0.8734 0.5333 0.3053 0.6268
0.6268 0.6649 0.6649 0.5968 0.5968 0.4247 0.4247 0.4801 0.4251 0.4251
0.3898 0.3898 0.1441 0.2646 0.2069 0.1837 0.0063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 39.89363477
-Hartree energ DENC = -1441.56351072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 113.15022616
PAW double counting = 2472.88058455 -2443.51941698
entropy T*S EENTRO = -0.07641039
eigenvalues EBANDS = -499.44773210
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -71.93231807 eV
energy without entropy = -71.85590768 energy(sigma->0) = -71.90684794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.2626309E+00 (-0.3188052E-01)
number of electron 49.9999931 magnetization 2.2929951
augmentation part 0.6674727 magnetization 0.6638495
Broyden mixing:
rms(total) = 0.28344E+00 rms(broyden)= 0.28340E+00
rms(prec ) = 0.30248E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6419
1.8997 1.4322 1.4322 0.9865 0.9865 1.0149 1.0149 0.5333 0.3053 0.6495
0.6495 0.6909 0.6909 0.6671 0.6671 0.4313 0.4313 0.4840 0.4840 0.4356
0.4356 0.4225 0.4225 0.1441 0.2646 0.2069 0.1837 0.0063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 39.89363477
-Hartree energ DENC = -1443.05143162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 113.19711265
PAW double counting = 2476.28532634 -2446.93110776
entropy T*S EENTRO = -0.06332952
eigenvalues EBANDS = -498.27546051
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -72.19494901 eV
energy without entropy = -72.13161949 energy(sigma->0) = -72.17383917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.3450359E-01 (-0.9557243E-02)
number of electron 49.9999930 magnetization 2.2559481
augmentation part 0.6605934 magnetization 0.6880379
Broyden mixing:
rms(total) = 0.23101E+00 rms(broyden)= 0.23086E+00
rms(prec ) = 0.24771E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6675
1.9254 1.9254 1.3676 1.3676 0.9819 0.9819 0.5333 0.8769 0.8769 0.3053
0.6680 0.6680 0.6407 0.6407 0.4315 0.4315 0.5899 0.5899 0.5179 0.5179
0.4346 0.4346 0.4228 0.4228 0.1441 0.2646 0.2069 0.1837 0.0063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 39.89363477
-Hartree energ DENC = -1444.64279929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 113.39247425
PAW double counting = 2476.01426381 -2446.66731137
entropy T*S EENTRO = -0.07028975
eigenvalues EBANDS = -496.83072447
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -72.16044542 eV
energy without entropy = -72.09015567 energy(sigma->0) = -72.13701550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) :-0.1555069E+00 (-0.1116152E-01)
number of electron 49.9999930 magnetization 2.2201453
augmentation part 0.6597350 magnetization 0.5988578
Broyden mixing:
rms(total) = 0.12912E+00 rms(broyden)= 0.12887E+00
rms(prec ) = 0.15357E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6829
2.0143 2.0143 1.5033 1.5033 0.9850 0.9850 0.5333 0.8494 0.8494 0.3053
0.6799 0.6799 0.6427 0.6427 0.6488 0.6488 0.4321 0.4321 0.5766 0.5766
0.4696 0.4335 0.4335 0.4213 0.4213 0.1441 0.2646 0.2069 0.1837 0.0063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 39.89363477
-Hartree energ DENC = -1445.21843830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 113.33000081
PAW double counting = 2471.77629222 -2442.43234618
entropy T*S EENTRO = -0.08590303
eigenvalues EBANDS = -496.32949923
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -72.31595230 eV
energy without entropy = -72.23004927 energy(sigma->0) = -72.28731796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) :-0.9604586E-01 (-0.8010578E-02)
number of electron 49.9999930 magnetization 2.2256965
augmentation part 0.6630245 magnetization 0.5289319
Broyden mixing:
rms(total) = 0.64025E-01 rms(broyden)= 0.63698E-01
rms(prec ) = 0.79121E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7020
2.1206 2.1206 1.5418 1.5418 0.9855 0.9855 0.5333 0.8919 0.8919 0.3053
0.6800 0.6800 0.7922 0.7922 0.6483 0.6483 0.4318 0.4318 0.5935 0.5935
0.5446 0.4912 0.4339 0.4339 0.4219 0.4219 0.1441 0.2646 0.2069 0.1837
0.0063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 39.89363477
-Hartree energ DENC = -1445.00630985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 113.24834568
PAW double counting = 2469.64273911 -2440.29798134
entropy T*S EENTRO = -0.09707325
eigenvalues EBANDS = -496.54565990
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -72.41199816 eV
energy without entropy = -72.31492491 energy(sigma->0) = -72.37964041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.7607583E-02 (-0.1834861E-02)
number of electron 49.9999930 magnetization 2.2359585
augmentation part 0.6638585 magnetization 0.4964229
Broyden mixing:
rms(total) = 0.55544E-01 rms(broyden)= 0.55489E-01
rms(prec ) = 0.70402E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7154
2.2174 2.2174 1.5646 1.5646 0.9822 0.9822 0.5333 0.9142 0.9142 0.3053
0.8943 0.8943 0.6827 0.6827 0.6577 0.6577 0.4319 0.4319 0.6187 0.6187
0.5693 0.5693 0.4733 0.4338 0.4338 0.4215 0.4215 0.1441 0.2646 0.2069
0.1837 0.0063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 39.89363477
-Hartree energ DENC = -1444.73288398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 113.21314741
PAW double counting = 2469.24646485 -2439.89906823
entropy T*S EENTRO = -0.10026402
eigenvalues EBANDS = -496.77572801
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -72.40439058 eV
energy without entropy = -72.30412655 energy(sigma->0) = -72.37096924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.2149979E-01 (-0.1392643E-02)
number of electron 49.9999930 magnetization 2.2087369
augmentation part 0.6653619 magnetization 0.4653746
Broyden mixing:
rms(total) = 0.53034E-01 rms(broyden)= 0.52917E-01
rms(prec ) = 0.64855E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7457
2.3108 2.3108 1.5993 1.5993 1.2577 1.2577 0.9837 0.9837 0.5333 0.8780
0.8780 0.3053 0.6831 0.6831 0.6595 0.6595 0.6636 0.6352 0.6352 0.6153
0.6153 0.4319 0.4319 0.4792 0.4337 0.4337 0.4217 0.4217 0.1441 0.2646
0.2069 0.1837 0.0063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 39.89363477
-Hartree energ DENC = -1444.79957526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 113.21259322
PAW double counting = 2468.49448827 -2439.14692435
entropy T*S EENTRO = -0.09728782
eigenvalues EBANDS = -496.69012626
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -72.38289079 eV
energy without entropy = -72.28560297 energy(sigma->0) = -72.35046152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) :-0.1081352E+00 (-0.9598147E-02)
number of electron 49.9999931 magnetization 2.2028608
augmentation part 0.6641668 magnetization 0.5907411
Broyden mixing:
rms(total) = 0.91158E-01 rms(broyden)= 0.91111E-01
rms(prec ) = 0.10399E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7354
2.2464 2.2464 1.6179 1.6179 1.2878 1.2878 0.9842 0.9842 0.5333 0.8736
0.8736 0.3053 0.6831 0.6831 0.6578 0.6578 0.7634 0.6395 0.6395 0.4319
0.4319 0.5765 0.5765 0.1441 0.4335 0.4335 0.4216 0.4216 0.4770 0.2069
0.2646 0.4119 0.1837 0.0063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 39.89363477
-Hartree energ DENC = -1445.19189849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 113.17419731
PAW double counting = 2465.74913161 -2436.40488964
entropy T*S EENTRO = -0.08897074
eigenvalues EBANDS = -496.37253744
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -72.49102599 eV
energy without entropy = -72.40205524 energy(sigma->0) = -72.46136907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.5733199E-01 (-0.7707559E-02)
number of electron 49.9999931 magnetization 2.2086556
augmentation part 0.6643863 magnetization 0.4816818
Broyden mixing:
rms(total) = 0.69359E-01 rms(broyden)= 0.69338E-01
rms(prec ) = 0.85320E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7346
2.2367 2.2367 1.6538 1.6538 1.3471 1.3471 0.9846 0.9846 0.5333 0.8732
0.8732 0.3053 0.6829 0.6829 0.6610 0.6610 0.6623 0.6238 0.6238 0.6015
0.6015 0.4319 0.4319 0.5104 0.5104 0.4793 0.4338 0.4338 0.4217 0.4217
0.1441 0.2646 0.2069 0.1837 0.0063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 39.89363477
-Hartree energ DENC = -1445.17325728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 113.15034218
PAW double counting = 2463.23156837 -2433.88867619
entropy T*S EENTRO = -0.09340577
eigenvalues EBANDS = -496.41887069
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -72.54835798 eV
energy without entropy = -72.45495221 energy(sigma->0) = -72.51722272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.5506053E-02 (-0.4623599E-03)
number of electron 49.9999931 magnetization 2.2078492
augmentation part 0.6643590 magnetization 0.4889524
Broyden mixing:
rms(total) = 0.73150E-01 rms(broyden)= 0.73146E-01
rms(prec ) = 0.86661E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7675
2.3260 2.3260 1.7745 1.7745 1.2340 1.2340 0.9861 0.9861 1.0446 1.0446
0.5333 0.8686 0.8686 0.3053 0.6842 0.6842 0.6569 0.6569 0.7066 0.6922
0.6922 0.4319 0.4319 0.5904 0.5904 0.5071 0.4817 0.4336 0.4336 0.4215
0.4215 0.1441 0.2646 0.2069 0.1837 0.0063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 39.89363477
-Hartree energ DENC = -1445.15262570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 113.14877743
PAW double counting = 2461.97622080 -2432.63322734
entropy T*S EENTRO = -0.09342061
eigenvalues EBANDS = -496.44353001
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -72.55386403 eV
energy without entropy = -72.46044342 energy(sigma->0) = -72.52272383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.3756851E-01 (-0.2935023E-02)
number of electron 49.9999931 magnetization 2.1949437
augmentation part 0.6648960 magnetization 0.4549900
Broyden mixing:
rms(total) = 0.83719E-01 rms(broyden)= 0.83709E-01
rms(prec ) = 0.10447E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7971
2.2159 2.2159 2.2804 2.2804 1.4368 1.4368 0.9851 0.9851 0.5333 1.1255
1.1255 0.8757 0.8757 0.3053 0.6838 0.6838 0.6553 0.6553 0.7230 0.6835
0.6835 0.4319 0.4319 0.5747 0.5747 0.5204 0.5204 0.4787 0.4336 0.4336
0.4214 0.4214 0.1441 0.2646 0.2069 0.1837 0.0063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 39.89363477
-Hartree energ DENC = -1445.30870151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 113.15345262
PAW double counting = 2457.48529448 -2428.14557235
entropy T*S EENTRO = -0.09423263
eigenvalues EBANDS = -496.32561456
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -72.59143254 eV
energy without entropy = -72.49719991 energy(sigma->0) = -72.56002167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.3094028E+01 (-0.5386288E+00)
number of electron 49.9999923 magnetization 2.1936299
augmentation part 0.6740599 magnetization 1.2697885
Broyden mixing:
rms(total) = 0.10341E+01 rms(broyden)= 0.10330E+01
rms(prec ) = 0.12393E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7741
2.2031 2.2031 2.2844 2.2844 1.4272 1.4272 0.9851 0.9851 0.5333 1.1097
1.1097 0.8761 0.8761 0.3053 0.6838 0.6838 0.6554 0.6554 0.7303 0.6733
0.6733 0.4319 0.4319 0.5712 0.5712 0.5229 0.5229 0.4786 0.4336 0.4336
0.4214 0.4214 0.1441 0.2646 0.2069 0.1837 0.0052 0.0063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 39.89363477
-Hartree energ DENC = -1445.28207501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 113.16101486
PAW double counting = 2452.45896664 -2423.13555133
entropy T*S EENTRO = -0.09436048
eigenvalues EBANDS = -499.43739660
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -75.68546051 eV
energy without entropy = -75.59110003 energy(sigma->0) = -75.65400702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) : 0.3282299E+01 (-0.2616708E+01)
number of electron 49.9999931 magnetization 2.1935809
augmentation part 0.6620705 magnetization 0.4489691
Broyden mixing:
rms(total) = 0.12695E+00 rms(broyden)= 0.12165E+00
rms(prec ) = 0.14344E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7545
2.2020 2.2020 2.2855 2.2855 1.4278 1.4278 0.9851 0.9851 1.1104 1.1104
0.5333 0.8760 0.8760 0.6838 0.6838 0.3053 0.6555 0.6555 0.7270 0.6737
0.6737 0.4319 0.4319 0.5735 0.5735 0.5193 0.5193 0.4786 0.4336 0.4336
0.4214 0.4214 0.1441 0.2646 0.2069 0.1837 0.0089 0.0089 0.0063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 39.89363477
-Hartree energ DENC = -1445.30547157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 113.25391138
PAW double counting = 2451.66574106 -2422.34439185
entropy T*S EENTRO = -0.09216178
eigenvalues EBANDS = -496.22473032
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -72.40316168 eV
energy without entropy = -72.31099990 energy(sigma->0) = -72.37244109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) :-0.2114483E+00 (-0.1051777E+00)
number of electron 49.9999931 magnetization 2.1776056
augmentation part 0.6651775 magnetization 0.4113179
Broyden mixing:
rms(total) = 0.89097E-01 rms(broyden)= 0.88608E-01
rms(prec ) = 0.11357E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7447
2.2254 2.2254 2.2795 2.2795 1.4301 1.4301 0.9850 0.9850 1.1038 1.1038
0.5333 0.8766 0.8766 0.6838 0.6838 0.3053 0.6556 0.6556 0.7190 0.6710
0.6710 0.4319 0.4319 0.5730 0.5730 0.5137 0.5137 0.4783 0.4335 0.4335
0.4214 0.4214 0.2646 0.1441 0.2069 0.1837 0.1864 0.1864 0.0063 0.0051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 39.89363477
-Hartree energ DENC = -1445.26752617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 113.16615485
PAW double counting = 2452.74431700 -2423.41380684
entropy T*S EENTRO = -0.09516156
eigenvalues EBANDS = -496.39252864
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -72.61460996 eV
energy without entropy = -72.51944839 energy(sigma->0) = -72.58288944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.5637882E-02 (-0.2500808E-02)
number of electron 49.9999931 magnetization 2.1451052
augmentation part 0.6641318 magnetization 0.3912659
Broyden mixing:
rms(total) = 0.79384E-01 rms(broyden)= 0.79361E-01
rms(prec ) = 0.99213E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8108
3.2692 3.2692 2.0622 2.0622 1.5670 1.5670 0.9849 0.9849 1.1581 1.1581
0.5333 0.8689 0.8689 0.9219 0.9219 0.6839 0.6839 0.3053 0.6540 0.6540
0.6707 0.6707 0.4319 0.4319 0.5782 0.5782 0.5405 0.5136 0.4767 0.4336
0.4336 0.4215 0.4215 0.1441 0.2646 0.2069 0.1837 0.3262 0.3262 0.0063
0.0051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 39.89363477
-Hartree energ DENC = -1445.17103880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 113.15904276
PAW double counting = 2450.99884957 -2421.67170405
entropy T*S EENTRO = -0.09442038
eigenvalues EBANDS = -496.48491834
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -72.62024784 eV
energy without entropy = -72.52582746 energy(sigma->0) = -72.58877438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.6797771E-01 (-0.2079094E-02)
number of electron 49.9999931 magnetization 2.1226636
augmentation part 0.6638211 magnetization 0.3270898
Broyden mixing:
rms(total) = 0.77216E-01 rms(broyden)= 0.77203E-01
rms(prec ) = 0.99212E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8229
3.7233 3.7233 1.7597 1.7597 1.5951 1.5951 1.2758 1.2758 0.9849 0.9849
0.5333 0.9564 0.9564 0.8721 0.8721 0.3053 0.6839 0.6839 0.6542 0.6542
0.7006 0.7006 0.4319 0.4319 0.5848 0.5848 0.5962 0.5181 0.4805 0.4336
0.4336 0.4215 0.4215 0.4390 0.4390 0.1441 0.2069 0.2646 0.1837 0.0051
0.0063 0.2842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 39.89363477
-Hartree energ DENC = -1445.14684822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 113.16049300
PAW double counting = 2447.62087941 -2418.30766117
entropy T*S EENTRO = -0.09596933
eigenvalues EBANDS = -496.56306064
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -72.68822555 eV
energy without entropy = -72.59225622 energy(sigma->0) = -72.65623577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) : 0.1281003E-01 (-0.7290776E-03)
number of electron 49.9999931 magnetization 2.1028204
augmentation part 0.6635554 magnetization 0.2127968
Broyden mixing:
rms(total) = 0.68110E-01 rms(broyden)= 0.68086E-01
rms(prec ) = 0.80885E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8382
3.7135 3.7135 1.8923 1.8923 1.6256 1.6256 1.6000 1.6000 0.9848 0.9848
0.5333 0.8827 0.8827 0.3053 0.6840 0.6840 0.8216 0.8216 0.7705 0.7705
0.6534 0.6534 0.4319 0.4319 0.5710 0.5710 0.5683 0.5683 0.5270 0.5270
0.4336 0.4336 0.4215 0.4215 0.4700 0.1441 0.2646 0.2069 0.4344 0.1837
0.3258 0.0063 0.0051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 39.89363477
-Hartree energ DENC = -1444.92713877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 113.14883513
PAW double counting = 2446.44717177 -2417.13914879
entropy T*S EENTRO = -0.09857315
eigenvalues EBANDS = -496.75050310
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -72.67541552 eV
energy without entropy = -72.57684237 energy(sigma->0) = -72.64255780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) : 0.3600298E+00 (-0.1198950E+00)
number of electron 49.9999931 magnetization 2.1028072
augmentation part 0.6636116 magnetization 0.2567885
Broyden mixing:
rms(total) = 0.69420E-01 rms(broyden)= 0.69350E-01
rms(prec ) = 0.90037E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8203
3.7237 3.7237 1.9247 1.9247 1.6257 1.6257 1.5750 1.5750 0.9848 0.9848
0.5333 0.8837 0.8837 0.3053 0.6840 0.6840 0.8196 0.8196 0.7703 0.7703
0.6537 0.6537 0.4319 0.4319 0.5710 0.5710 0.5685 0.5685 0.5278 0.5278
0.4336 0.4336 0.4215 0.4215 0.1441 0.2069 0.2646 0.4689 0.4407 0.1837
0.3246 0.0100 0.0063 0.0051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 39.89363477
-Hartree energ DENC = -1444.82302697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 113.18661532
PAW double counting = 2446.39115561 -2417.08796466
entropy T*S EENTRO = -0.09880958
eigenvalues EBANDS = -496.52729684
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -72.31538572 eV
energy without entropy = -72.21657614 energy(sigma->0) = -72.28244920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.9406849E-02 (-0.2085082E-02)
number of electron 49.9999931 magnetization 2.1009839
augmentation part 0.6637050 magnetization 0.2529252
Broyden mixing:
rms(total) = 0.72215E-01 rms(broyden)= 0.72211E-01
rms(prec ) = 0.93153E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7632
3.2911 3.2911 1.6133 1.6133 1.5142 1.5142 1.0757 1.0757 1.2391 1.2391
0.5494 0.2979 0.6686 0.6686 0.7876 0.7876 0.6017 0.6017 0.4906 0.4906
0.6810 0.6810 0.6208 0.6208 0.4920 0.4920 0.5633 0.5633 0.4963 0.3371
0.3371 0.3502 0.3502 0.1984 0.1984 0.1105 0.0121 0.0068 0.0046 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 39.89363477
-Hartree energ DENC = -1444.82314261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 113.18767024
PAW double counting = 2446.39131791 -2417.08809543
entropy T*S EENTRO = -0.09887582
eigenvalues EBANDS = -496.53760826
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -72.32479257 eV
energy without entropy = -72.22591675 energy(sigma->0) = -72.29183397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.2066919E+00 (-0.5631907E-01)
number of electron 49.9999931 magnetization 2.0983452
augmentation part 0.6643629 magnetization 0.2903737
Broyden mixing:
rms(total) = 0.53998E-01 rms(broyden)= 0.53925E-01
rms(prec ) = 0.70473E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7670
3.4943 3.4943 1.5871 1.5871 1.1003 1.1003 1.4332 1.4332 1.3765 1.3765
0.5491 0.6842 0.6842 0.2970 0.7644 0.7644 0.7139 0.7139 0.6007 0.6007
0.4906 0.4906 0.6102 0.6102 0.4814 0.4814 0.5482 0.5482 0.5070 0.4397
0.4397 0.3332 0.3332 0.2462 0.1927 0.1927 0.1150 0.0089 0.0127 0.0046
0.0067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 39.89363477
-Hartree energ DENC = -1444.93066056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 113.27436158
PAW double counting = 2445.63307247 -2416.33002844
entropy T*S EENTRO = -0.09914319
eigenvalues EBANDS = -496.72302769
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -72.53148443 eV
energy without entropy = -72.43234124 energy(sigma->0) = -72.49843670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.3553750E+00 (-0.1595797E-01)
number of electron 49.9999930 magnetization 2.0995743
augmentation part 0.6623820 magnetization 0.0242586
Broyden mixing:
rms(total) = 0.11531E+00 rms(broyden)= 0.11521E+00
rms(prec ) = 0.14474E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7518
3.4634 3.4634 1.6194 1.6194 1.4502 1.4502 1.0947 1.0947 1.3731 1.3731
0.5486 0.6862 0.6862 0.2906 0.7634 0.7634 0.7131 0.7131 0.6191 0.6191
0.5075 0.5075 0.6140 0.6140 0.5665 0.5665 0.4608 0.4608 0.3230 0.3230
0.4558 0.4210 0.4210 0.3091 0.1900 0.1900 0.1955 0.0092 0.0153 0.0078
0.0078 0.0047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 39.89363477
-Hartree energ DENC = -1444.85828705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 113.27915108
PAW double counting = 2446.25196157 -2416.85544810
entropy T*S EENTRO = -0.10227849
eigenvalues EBANDS = -497.24589984
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -72.88685943 eV
energy without entropy = -72.78458094 energy(sigma->0) = -72.85276660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) : 0.2724544E+00 (-0.7490441E-02)
number of electron 49.9999930 magnetization 2.0991082
augmentation part 0.6639090 magnetization 0.2303206
Broyden mixing:
rms(total) = 0.52353E-01 rms(broyden)= 0.52288E-01
rms(prec ) = 0.62362E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7356
3.4678 3.4678 1.6177 1.6177 1.4467 1.4467 1.0941 1.0941 1.3838 1.3838
0.5488 0.6896 0.6896 0.2906 0.7629 0.7629 0.7116 0.7116 0.6175 0.6175
0.5082 0.5082 0.6124 0.6124 0.5656 0.5656 0.4708 0.4708 0.4815 0.4283
0.4283 0.3043 0.3043 0.3091 0.2003 0.1799 0.1799 0.0219 0.0219 0.0075
0.0146 0.0039 0.0062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 39.89363477
-Hartree energ DENC = -1444.86806910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 113.27907445
PAW double counting = 2445.70006684 -2416.38120247
entropy T*S EENTRO = -0.10096645
eigenvalues EBANDS = -496.88724969
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -72.61440502 eV
energy without entropy = -72.51343857 energy(sigma->0) = -72.58074953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.2680637E+02 (-0.1999671E+02)
number of electron 49.9999960 magnetization 2.0980682
augmentation part 0.4571564 magnetization -1.5634307
Broyden mixing:
rms(total) = 0.55236E+01 rms(broyden)= 0.53673E+01
rms(prec ) = 0.62432E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7162
3.4036 3.4036 1.6142 1.6142 1.4157 1.4157 1.4083 1.4083 1.0959 1.0959
0.5504 0.6917 0.6917 0.2885 0.7547 0.7547 0.7121 0.7121 0.6154 0.6154
0.5175 0.5175 0.6122 0.6122 0.5659 0.5659 0.4746 0.4746 0.4998 0.4216
0.4216 0.3124 0.2886 0.2886 0.1940 0.1940 0.1958 0.0281 0.0281 0.0179
0.0063 0.0054 0.0054 0.0024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 39.89363477
-Hartree energ DENC = -1444.85608813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 113.27753025
PAW double counting = 2447.82826174 -2417.95389441
entropy T*S EENTRO = -0.09713678
eigenvalues EBANDS = -524.26338938
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.42077531 eV
energy without entropy = -99.32363852 energy(sigma->0) = -99.38839638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) : 0.3286764E+02 (-0.3136242E+03)
number of electron 49.9999941 magnetization 2.0766037
augmentation part 0.6691616 magnetization 2.2100118
Broyden mixing:
rms(total) = 0.13037E+01 rms(broyden)= 0.79208E+00
rms(prec ) = 0.11840E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6422
2.2697 2.2697 1.4551 1.4551 1.3755 1.3755 1.3799 0.5009 0.9464 0.9464
0.3053 0.6897 0.6897 0.7785 0.7785 0.8198 0.6018 0.6018 0.4262 0.4262
0.7309 0.5752 0.5752 0.6325 0.5767 0.5254 0.4367 0.4367 0.3711 0.3255
0.1882 0.0842 0.0842 0.0166 0.0166 0.0065 0.0085 0.0011 0.0007 0.0033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 39.89363477
-Hartree energ DENC = -1445.13481664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.55931208
PAW double counting = 2445.30992289 -2416.07673419
entropy T*S EENTRO = 0.02256393
eigenvalues EBANDS = -493.87732372
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.55313424 eV
energy without entropy = -66.57569818 energy(sigma->0) = -66.56065555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) :-0.4517808E+01 (-0.7978671E+00)
number of electron 49.9999935 magnetization 2.0652060
augmentation part 0.6812114 magnetization 1.3125220
Broyden mixing:
rms(total) = 0.50376E+00 rms(broyden)= 0.45624E+00
rms(prec ) = 0.68933E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6291
2.3018 2.3018 1.4242 1.4242 1.3895 1.3895 1.3965 0.5022 0.9544 0.9544
0.6912 0.6912 0.3000 0.8357 0.7739 0.7739 0.5972 0.5972 0.4279 0.4279
0.7238 0.5771 0.5771 0.6265 0.5801 0.4410 0.4410 0.5148 0.4175 0.2967
0.1877 0.1093 0.0484 0.0484 0.0060 0.0092 0.0092 0.0129 0.0008 0.0052
0.0047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 39.89363477
-Hartree energ DENC = -1444.66946458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 113.48323339
PAW double counting = 2440.27401996 -2410.95517853
entropy T*S EENTRO = -0.05823231
eigenvalues EBANDS = -495.78926201
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -71.07094268 eV
energy without entropy = -71.01271037 energy(sigma->0) = -71.05153191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.1263830E+01 (-0.2969277E+00)
number of electron 49.9999931 magnetization 2.0870269
augmentation part 0.6648449 magnetization 0.2226412
Broyden mixing:
rms(total) = 0.11703E+00 rms(broyden)= 0.10581E+00
rms(prec ) = 0.13105E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6172
2.2914 2.2914 1.4233 1.4233 1.3929 1.3929 1.3951 0.9556 0.9556 0.4999
0.6850 0.6850 0.3083 0.8355 0.7723 0.7723 0.5995 0.5995 0.4275 0.4275
0.7308 0.5766 0.5766 0.6180 0.5800 0.4399 0.4399 0.5155 0.4173 0.2988
0.1883 0.0847 0.0847 0.0862 0.0862 0.0216 0.0216 0.0058 0.0088 0.0009
0.0039 0.0039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 39.89363477
-Hartree energ DENC = -1444.77421417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 113.25792726
PAW double counting = 2437.09809795 -2407.80328682
entropy T*S EENTRO = -0.09654272
eigenvalues EBANDS = -496.66069537
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -72.33477246 eV
energy without entropy = -72.23822975 energy(sigma->0) = -72.30259156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) :-0.3008743E+00 (-0.1599887E+00)
number of electron 49.9999930 magnetization 2.0653284
augmentation part 0.6622298 magnetization 0.4122010
Broyden mixing:
rms(total) = 0.76560E-01 rms(broyden)= 0.75376E-01
rms(prec ) = 0.97050E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6298
2.2711 2.2711 1.4280 1.4280 1.4501 1.4501 1.4078 0.5078 0.9567 0.9567
0.6771 0.6771 0.2799 0.6690 0.6690 0.7765 0.7765 0.7674 0.7674 0.4325
0.4325 0.4740 0.4740 0.5696 0.5696 0.6209 0.5795 0.5137 0.4275 0.4275
0.4142 0.2842 0.2842 0.1889 0.0724 0.0724 0.0062 0.0163 0.0130 0.0130
0.0009 0.0053 0.0036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 39.89363477
-Hartree energ DENC = -1444.69833923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 113.13277221
PAW double counting = 2446.73026092 -2417.43606010
entropy T*S EENTRO = -0.09696811
eigenvalues EBANDS = -496.91125385
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -72.63564676 eV
energy without entropy = -72.53867866 energy(sigma->0) = -72.60332406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) :-0.7283106E-01 (-0.8719884E-02)
number of electron 49.9999931 magnetization 2.0502337
augmentation part 0.6636539 magnetization 0.2942186
Broyden mixing:
rms(total) = 0.57284E-01 rms(broyden)= 0.57219E-01
rms(prec ) = 0.71618E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6460
2.2445 2.2445 1.4645 1.4645 1.5597 1.5597 1.4097 0.5111 0.9537 0.9537
0.7352 0.7352 0.8615 0.8615 0.2651 0.7682 0.7682 0.7450 0.7450 0.5488
0.5488 0.4387 0.4387 0.6103 0.6103 0.6214 0.5791 0.5289 0.4182 0.4182
0.3104 0.3104 0.4206 0.3772 0.1885 0.0727 0.0727 0.0062 0.0138 0.0138
0.0149 0.0009 0.0053 0.0035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 39.89363477
-Hartree energ DENC = -1444.63417688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 113.13147997
PAW double counting = 2444.02763863 -2414.75280249
entropy T*S EENTRO = -0.09752649
eigenvalues EBANDS = -497.02703196
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -72.70847782 eV
energy without entropy = -72.61095133 energy(sigma->0) = -72.67596899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) :-0.1422022E+00 (-0.2324823E-01)
number of electron 49.9999930 magnetization 2.0638003
augmentation part 0.6638067 magnetization 0.3237621
Broyden mixing:
rms(total) = 0.76774E-01 rms(broyden)= 0.76748E-01
rms(prec ) = 0.90619E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6079
2.0525 2.0525 1.3703 1.3703 1.3704 1.3704 0.3682 1.0018 1.0018 0.9067
0.9067 0.6803 0.6803 0.8130 0.8130 0.4606 0.4606 0.5302 0.5302 0.6699
0.6699 0.1526 0.6066 0.6066 0.5928 0.2856 0.2856 0.4460 0.4003 0.4003
0.2099 0.0956 0.0956 0.0295 0.0092 0.0047 0.0047 0.0008 0.0075 0.0045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 39.89363477
-Hartree energ DENC = -1444.63600682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 113.14615196
PAW double counting = 2442.47277096 -2413.22853454
entropy T*S EENTRO = -0.09642084
eigenvalues EBANDS = -497.15258220
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -72.85068007 eV
energy without entropy = -72.75425923 energy(sigma->0) = -72.81853979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 1336
total energy-change (2. order) : 0.1050624E+00 (-0.1932190E-01)
number of electron 49.9999930 magnetization 2.0554999
augmentation part 0.6628286 magnetization 0.2914295
Broyden mixing:
rms(total) = 0.47407E-01 rms(broyden)= 0.47367E-01
rms(prec ) = 0.55523E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6146
1.9330 1.9330 1.4967 1.4967 1.1967 1.1967 1.2843 1.2843 0.3754 0.9590
0.9590 0.6916 0.6916 0.7863 0.7863 0.7629 0.7629 0.5545 0.5545 0.4475
0.4475 0.1507 0.5525 0.5525 0.5985 0.4955 0.4338 0.3899 0.3899 0.2872
0.2872 0.1924 0.1034 0.1034 0.0313 0.0058 0.0058 0.0044 0.0078 0.0008
0.0044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 39.89363477
-Hartree energ DENC = -1444.64491816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 113.14433389
PAW double counting = 2443.16922740 -2413.93038372
entropy T*S EENTRO = -0.09688191
eigenvalues EBANDS = -497.03093655
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -72.74561765 eV
energy without entropy = -72.64873574 energy(sigma->0) = -72.71332368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.2765471E-01 (-0.4330031E-03)
number of electron 49.9999930 magnetization 2.0453631
augmentation part 0.6632800 magnetization 0.2952603
Broyden mixing:
rms(total) = 0.46861E-01 rms(broyden)= 0.46860E-01
rms(prec ) = 0.53262E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6313
1.7995 1.7995 1.7507 1.7507 1.4335 1.2843 1.2843 0.3686 0.9498 0.9498
0.9086 0.9086 0.8847 0.8847 0.8803 0.6689 0.6689 0.6800 0.6800 0.4822
0.4822 0.4665 0.4665 0.1509 0.6108 0.5351 0.5351 0.3181 0.3181 0.4332
0.3649 0.3649 0.1999 0.0943 0.0943 0.0304 0.0061 0.0055 0.0055 0.0081
0.0009 0.0040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 39.89363477
-Hartree energ DENC = -1444.57349452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 113.14176517
PAW double counting = 2442.75647577 -2413.53297470
entropy T*S EENTRO = -0.09689088
eigenvalues EBANDS = -497.11209461
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -72.77327237 eV
energy without entropy = -72.67638149 energy(sigma->0) = -72.74097541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.5254349E-01 (-0.2529877E-02)
number of electron 49.9999930 magnetization 2.0395418
augmentation part 0.6637867 magnetization 0.2814053
Broyden mixing:
rms(total) = 0.54076E-01 rms(broyden)= 0.54068E-01
rms(prec ) = 0.59974E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6646
2.2101 2.2101 1.8131 1.8131 1.6910 1.2488 1.2488 1.2062 1.2062 0.3776
0.9118 0.9118 0.7916 0.7916 0.5448 0.5448 0.7986 0.7186 0.7186 0.6153
0.6153 0.4427 0.4427 0.6272 0.6272 0.6065 0.1528 0.4803 0.4467 0.3775
0.3775 0.2818 0.2818 0.2123 0.0849 0.0849 0.0293 0.0057 0.0066 0.0066
0.0079 0.0007 0.0041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 39.89363477
-Hartree energ DENC = -1444.45889803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 113.13276828
PAW double counting = 2443.31943563 -2414.08410894
entropy T*S EENTRO = -0.09725961
eigenvalues EBANDS = -497.28169458
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -72.82581586 eV
energy without entropy = -72.72855624 energy(sigma->0) = -72.79339598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.6723703E-01 (-0.2352004E-02)
number of electron 49.9999930 magnetization 2.0354693
augmentation part 0.6635859 magnetization 0.2958598
Broyden mixing:
rms(total) = 0.41412E-01 rms(broyden)= 0.41405E-01
rms(prec ) = 0.44551E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6732
2.2967 2.2967 1.8415 1.8415 1.6825 1.2931 1.2931 1.1748 1.1748 0.9542
0.9542 0.3159 0.7994 0.7994 0.5546 0.5546 0.8113 0.8113 0.7967 0.6323
0.6323 0.1564 0.4134 0.4134 0.6478 0.6478 0.6079 0.3850 0.3850 0.4911
0.4911 0.4499 0.2839 0.2839 0.2077 0.0926 0.0926 0.0293 0.0057 0.0061
0.0061 0.0080 0.0008 0.0041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 39.89363477
-Hartree energ DENC = -1444.36112454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 113.12663913
PAW double counting = 2443.99471451 -2414.75524593
entropy T*S EENTRO = -0.09693447
eigenvalues EBANDS = -497.31056892
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -72.75857882 eV
energy without entropy = -72.66164435 energy(sigma->0) = -72.72626733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) : 0.2564379E-01 (-0.3918184E-03)
number of electron 49.9999930 magnetization 2.0336258
augmentation part 0.6635965 magnetization 0.2888483
Broyden mixing:
rms(total) = 0.37385E-01 rms(broyden)= 0.37382E-01
rms(prec ) = 0.39752E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6390
2.2177 2.2177 1.8291 1.4331 1.4331 1.3133 1.3133 1.0468 1.0468 0.9908
0.2558 0.7553 0.7553 0.6590 0.6590 0.8125 0.4117 0.4117 0.5491 0.5491
0.6365 0.6365 0.6265 0.5316 0.5547 0.4510 0.1181 0.2683 0.2683 0.2716
0.2186 0.1279 0.1279 0.0269 0.0163 0.0053 0.0053 0.0035 0.0035 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 39.89363477
-Hartree energ DENC = -1444.30146145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 113.12075323
PAW double counting = 2444.42938923 -2415.18917219
entropy T*S EENTRO = -0.09666421
eigenvalues EBANDS = -497.33972104
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -72.73293503 eV
energy without entropy = -72.63627082 energy(sigma->0) = -72.70071363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) : 0.2312885E-01 (-0.2948058E-04)
number of electron 49.9999930 magnetization 2.0295986
augmentation part 0.6633686 magnetization 0.2995717
Broyden mixing:
rms(total) = 0.36299E-01 rms(broyden)= 0.36297E-01
rms(prec ) = 0.39161E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6591
2.3477 2.3477 1.7943 1.4195 1.4195 1.3757 1.3757 1.1133 1.1133 1.0367
0.2554 0.8053 0.8053 0.6838 0.6838 0.8019 0.8019 0.4121 0.4121 0.5333
0.5333 0.6545 0.6545 0.6009 0.6009 0.5292 0.4534 0.1495 0.2586 0.2586
0.2184 0.2184 0.1513 0.1513 0.0184 0.0092 0.0092 0.0050 0.0050 0.0028
0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 39.89363477
-Hartree energ DENC = -1444.25235958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 113.11792689
PAW double counting = 2445.46287293 -2416.20473524
entropy T*S EENTRO = -0.09607916
eigenvalues EBANDS = -497.38137342
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -72.70980618 eV
energy without entropy = -72.61372702 energy(sigma->0) = -72.67777980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) : 0.2756280E+00 (-0.5899666E-01)
number of electron 49.9999930 magnetization 2.0294924
augmentation part 0.6634903 magnetization 0.2932067
Broyden mixing:
rms(total) = 0.58200E-01 rms(broyden)= 0.58142E-01
rms(prec ) = 0.68590E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6620
2.3508 2.3508 1.8020 1.4175 1.4175 1.5247 1.5247 1.1222 1.1222 0.9815
0.8572 0.8572 0.2452 0.6876 0.6876 0.7883 0.7343 0.7343 0.4238 0.4238
0.1493 0.6256 0.6256 0.5365 0.5365 0.6094 0.5261 0.4450 0.4450 0.2414
0.2414 0.2574 0.2574 0.1047 0.1047 0.0180 0.0085 0.0054 0.0054 0.0006
0.0031 0.0056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 39.89363477
-Hartree energ DENC = -1444.18139852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 113.11194148
PAW double counting = 2446.66313729 -2417.38578543
entropy T*S EENTRO = -0.09603030
eigenvalues EBANDS = -497.18998407
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -72.43417815 eV
energy without entropy = -72.33814785 energy(sigma->0) = -72.40216805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.3530768E-01 (-0.9284551E-03)
number of electron 49.9999930 magnetization 2.0284872
augmentation part 0.6636203 magnetization 0.2930361
Broyden mixing:
rms(total) = 0.53714E-01 rms(broyden)= 0.53713E-01
rms(prec ) = 0.62860E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6625
2.3681 2.3681 1.8214 1.4057 1.4057 1.5814 1.5814 1.2443 1.2443 0.9876
0.8830 0.8830 0.2367 0.4693 0.4693 0.6780 0.6780 0.7950 0.1515 0.7074
0.7074 0.5727 0.5727 0.5468 0.5468 0.6042 0.5684 0.4679 0.3793 0.3793
0.2290 0.2290 0.2554 0.2554 0.0957 0.0410 0.0410 0.0196 0.0066 0.0050
0.0050 0.0011 0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 39.89363477
-Hartree energ DENC = -1444.16307217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 113.11360253
PAW double counting = 2446.74741827 -2417.47094031
entropy T*S EENTRO = -0.09598218
eigenvalues EBANDS = -497.24445338
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -72.46948583 eV
energy without entropy = -72.37350365 energy(sigma->0) = -72.43749177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.1184160E+00 (-0.1215833E-01)
number of electron 49.9999930 magnetization 2.0223609
augmentation part 0.6637279 magnetization 0.2813639
Broyden mixing:
rms(total) = 0.34177E-01 rms(broyden)= 0.34156E-01
rms(prec ) = 0.36758E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6723
2.4585 2.4585 1.8221 1.6257 1.6257 1.3890 1.3890 1.2461 1.2461 0.9204
0.9204 0.9819 0.2243 0.1595 0.6789 0.6789 0.8085 0.7541 0.7541 0.4311
0.4311 0.5050 0.5050 0.6021 0.6021 0.6006 0.5265 0.5265 0.5533 0.4628
0.4628 0.1307 0.1307 0.2184 0.2184 0.2428 0.2428 0.0195 0.0074 0.0074
0.0036 0.0048 0.0048 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 39.89363477
-Hartree energ DENC = -1444.14037293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 113.11274664
PAW double counting = 2446.89186234 -2417.60543643
entropy T*S EENTRO = -0.09621436
eigenvalues EBANDS = -497.39442845
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -72.58790180 eV
energy without entropy = -72.49168744 energy(sigma->0) = -72.55583035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
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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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