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 02:23:06
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 0.112 0.365 0.476-
2 0.794 0.320 0.679- 5 1.88
3 0.968 0.193 0.487- 5 1.32
4 0.781 0.399 0.936-
5 0.900 0.289 0.535- 3 1.32 2 1.88
6 0.080 0.450 0.090-
7 0.578 0.666 0.228-
8 0.225 0.634 0.622-
9 0.377 0.690 0.554-
10 0.572 0.973 0.922-
11 0.937 0.801 0.265-
12 0.514 0.595 0.432-
13 0.188 0.934 0.178-
14 0.730 0.488 0.580-
15 0.040 0.522 0.495-
16 0.006 0.979 0.615-
17 0.768 0.735 0.190-
18 0.324 0.088 0.609-
19 0.816 0.444 0.811-
20 0.886 0.618 0.474-
21 0.291 0.667 0.727-
22 0.455 0.266 0.138-
23 0.157 0.903 0.579-
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)
0.112438010 0.364577230 0.476397140
0.793525000 0.319946320 0.679341870
0.968063480 0.192513910 0.487237640
0.780735540 0.399353280 0.935842310
0.899737590 0.289353280 0.535119230
0.080201060 0.450435960 0.089553970
0.578265330 0.666138990 0.228169470
0.225086070 0.633653480 0.621652690
0.376861090 0.689798360 0.554216920
0.571869090 0.972709670 0.921684700
0.936570210 0.800666170 0.265368560
0.514364480 0.594737930 0.432390940
0.187632770 0.934486180 0.177915790
0.730061580 0.487570730 0.580012430
0.039553450 0.522084050 0.495179800
0.005801860 0.979330900 0.614715210
0.768363310 0.735317230 0.189974210
0.323725470 0.088141140 0.609358120
0.815622250 0.444397640 0.810815280
0.886103030 0.618163960 0.474177380
0.291015450 0.667306980 0.726863430
0.455138820 0.266313660 0.137693790
0.156596410 0.903012180 0.578633490
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)
0.11243801 0.36457723 0.47639714
0.79352500 0.31994632 0.67934187
0.96806348 0.19251391 0.48723764
0.78073554 0.39935328 0.93584231
0.89973759 0.28935328 0.53511923
0.08020106 0.45043596 0.08955397
0.57826533 0.66613899 0.22816947
0.22508607 0.63365348 0.62165269
0.37686109 0.68979836 0.55421692
0.57186909 0.97270967 0.92168470
0.93657021 0.80066617 0.26536856
0.51436448 0.59473793 0.43239094
0.18763277 0.93448618 0.17791579
0.73006158 0.48757073 0.58001243
0.03955345 0.52208405 0.49517980
0.00580186 0.97933090 0.61471521
0.76836331 0.73531723 0.18997421
0.32372547 0.08814114 0.60935812
0.81562225 0.44439764 0.81081528
0.88610303 0.61816396 0.47417738
0.29101545 0.66730698 0.72686343
0.45513882 0.26631366 0.13769379
0.15659641 0.90301218 0.57863349
position of ions in cartesian coordinates (Angst):
1.23681811 3.64577230 4.76397140
8.72877500 3.19946320 6.79341870
10.64869828 1.92513910 4.87237640
8.58809094 3.99353280 9.35842310
9.89711349 2.89353280 5.35119230
0.88221166 4.50435960 0.89553970
6.36091863 6.66138990 2.28169470
2.47594677 6.33653480 6.21652690
4.14547199 6.89798360 5.54216920
6.29055999 9.72709670 9.21684700
10.30227231 8.00666170 2.65368560
5.65800928 5.94737930 4.32390940
2.06396047 9.34486180 1.77915790
8.03067738 4.87570730 5.80012430
0.43508795 5.22084050 4.95179800
0.06382046 9.79330900 6.14715210
8.45199641 7.35317230 1.89974210
3.56098017 0.88141140 6.09358120
8.97184475 4.44397640 8.10815280
9.74713333 6.18163960 4.74177380
3.20116995 6.67306980 7.26863430
5.00652702 2.66313660 1.37693790
1.72256051 9.03012180 5.78633490
--------------------------------------------------------------------------------------------------------
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 133278. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2251. 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 2227
Maximum index for augmentation-charges 1005 (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 : 1280
total energy-change (2. order) : 0.2366504E+03 (-0.1244870E+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 = -232.40782709
-Hartree energ DENC = -1134.49466071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 99.22057957
PAW double counting = 1193.74450417 -1163.95454741
entropy T*S EENTRO = -0.00450430
eigenvalues EBANDS = -212.20344281
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 236.65040805 eV
energy without entropy = 236.65491235 energy(sigma->0) = 236.65190948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.2277458E+03 (-0.2196319E+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 = -232.40782709
-Hartree energ DENC = -1134.49466071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 99.22057957
PAW double counting = 1193.74450417 -1163.95454741
entropy T*S EENTRO = -0.00613302
eigenvalues EBANDS = -439.94764072
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 8.90458141 eV
energy without entropy = 8.91071443 energy(sigma->0) = 8.90662575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.6079730E+02 (-0.5652353E+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 = -232.40782709
-Hartree energ DENC = -1134.49466071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 99.22057957
PAW double counting = 1193.74450417 -1163.95454741
entropy T*S EENTRO = -0.04857418
eigenvalues EBANDS = -500.70249599
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -51.89271501 eV
energy without entropy = -51.84414083 energy(sigma->0) = -51.87652362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.3805377E+01 (-0.3590799E+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 = -232.40782709
-Hartree energ DENC = -1134.49466071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 99.22057957
PAW double counting = 1193.74450417 -1163.95454741
entropy T*S EENTRO = -0.03518939
eigenvalues EBANDS = -504.52125827
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.69809251 eV
energy without entropy = -55.66290311 energy(sigma->0) = -55.68636271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.1382292E+00 (-0.1367656E+00)
number of electron 49.9999948 magnetization 0.7659634
augmentation part 0.7041943 magnetization 0.8088202
Broyden mixing:
rms(total) = 0.23306E+01 rms(broyden)= 0.23292E+01
rms(prec ) = 0.36279E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -232.40782709
-Hartree energ DENC = -1134.49466071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 99.22057957
PAW double counting = 1193.74450417 -1163.95454741
entropy T*S EENTRO = -0.03370210
eigenvalues EBANDS = -504.66097480
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.83632175 eV
energy without entropy = -55.80261965 energy(sigma->0) = -55.82508772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3347634E+02 (-0.1374615E+02)
number of electron 50.0000028 magnetization 0.6434324
augmentation part -0.0729627 magnetization 0.8878211
Broyden mixing:
rms(total) = 0.46234E+01 rms(broyden)= 0.46204E+01
rms(prec ) = 0.76483E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3124
0.3124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -232.40782709
-Hartree energ DENC = -1208.83474417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.49445841
PAW double counting = 1654.36532897 -1625.24746264
entropy T*S EENTRO = -0.06125265
eigenvalues EBANDS = -466.37146541
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.31265794 eV
energy without entropy = -89.25140529 energy(sigma->0) = -89.29224039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) : 0.4604481E+02 (-0.3135458E+01)
number of electron 49.9999963 magnetization 0.5452058
augmentation part 0.2132463 magnetization 0.7327584
Broyden mixing:
rms(total) = 0.16180E+01 rms(broyden)= 0.16132E+01
rms(prec ) = 0.24789E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3428
0.4199 0.2656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -232.40782709
-Hartree energ DENC = -1178.32189971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.65360573
PAW double counting = 1711.79374783 -1682.50230393
entropy T*S EENTRO = -0.02256918
eigenvalues EBANDS = -450.21091233
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.26785205 eV
energy without entropy = -43.24528287 energy(sigma->0) = -43.26032899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.3250025E+00 (-0.1460066E+01)
number of electron 49.9999970 magnetization 0.3200462
augmentation part 0.5989179 magnetization 0.9836981
Broyden mixing:
rms(total) = 0.14043E+01 rms(broyden)= 0.14012E+01
rms(prec ) = 0.22422E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4059
0.7712 0.2691 0.1774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -232.40782709
-Hartree energ DENC = -1171.77567011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.35896633
PAW double counting = 1786.93216141 -1757.56933190
entropy T*S EENTRO = -0.16515318
eigenvalues EBANDS = -456.06630165
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -42.94284955 eV
energy without entropy = -42.77769637 energy(sigma->0) = -42.88779849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.3831014E+00 (-0.1470169E+01)
number of electron 49.9999965 magnetization 0.2756690
augmentation part 0.2281109 magnetization 0.2026134
Broyden mixing:
rms(total) = 0.14124E+01 rms(broyden)= 0.14101E+01
rms(prec ) = 0.22735E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3381
0.7760 0.2642 0.1978 0.1145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -232.40782709
-Hartree energ DENC = -1182.15061871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.91745464
PAW double counting = 1934.64297291 -1905.35321812
entropy T*S EENTRO = -0.03606729
eigenvalues EBANDS = -445.92275117
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -42.55974820 eV
energy without entropy = -42.52368091 energy(sigma->0) = -42.54772577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.7130964E+00 (-0.8929091E+00)
number of electron 49.9999968 magnetization 0.2917789
augmentation part 0.3130998 magnetization -0.0996139
Broyden mixing:
rms(total) = 0.98885E+00 rms(broyden)= 0.98710E+00
rms(prec ) = 0.13544E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2738
0.7658 0.2617 0.1996 0.0865 0.0552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -232.40782709
-Hartree energ DENC = -1180.74605480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.05965135
PAW double counting = 1984.06296252 -1954.74253117
entropy T*S EENTRO = -0.06163590
eigenvalues EBANDS = -446.76152331
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -41.84665177 eV
energy without entropy = -41.78501587 energy(sigma->0) = -41.82610647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.7300792E-01 (-0.8022273E-01)
number of electron 49.9999968 magnetization 0.3138400
augmentation part 0.2998697 magnetization -0.5683094
Broyden mixing:
rms(total) = 0.93626E+00 rms(broyden)= 0.93558E+00
rms(prec ) = 0.11651E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2587
0.7718 0.2606 0.2025 0.1128 0.1128 0.0918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -232.40782709
-Hartree energ DENC = -1181.51540319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.35371412
PAW double counting = 2020.30258655 -1990.96089774
entropy T*S EENTRO = -0.05873922
eigenvalues EBANDS = -446.38339974
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -41.91965969 eV
energy without entropy = -41.86092047 energy(sigma->0) = -41.90007995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) :-0.4356097E-01 (-0.3323968E-01)
number of electron 49.9999968 magnetization 0.3451276
augmentation part 0.3219184 magnetization -0.5818274
Broyden mixing:
rms(total) = 0.88460E+00 rms(broyden)= 0.88447E+00
rms(prec ) = 0.10319E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2744
0.7851 0.2052 0.2052 0.2564 0.1967 0.1362 0.1362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -232.40782709
-Hartree energ DENC = -1181.41301206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.48088449
PAW double counting = 2024.15240724 -1994.80599320
entropy T*S EENTRO = -0.05180893
eigenvalues EBANDS = -446.66817774
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -41.96322066 eV
energy without entropy = -41.91141173 energy(sigma->0) = -41.94595102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.3437604E+00 (-0.1793296E-01)
number of electron 49.9999968 magnetization 0.3524469
augmentation part 0.3144829 magnetization -0.8591215
Broyden mixing:
rms(total) = 0.99127E+00 rms(broyden)= 0.99114E+00
rms(prec ) = 0.12102E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2449
0.7860 0.2134 0.2134 0.2578 0.1971 0.1368 0.1368 0.0176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -232.40782709
-Hartree energ DENC = -1181.90771681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.55080634
PAW double counting = 2028.92229792 -1999.57749638
entropy T*S EENTRO = 0.01104847
eigenvalues EBANDS = -446.64840015
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -42.30698107 eV
energy without entropy = -42.31802954 energy(sigma->0) = -42.31066390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) :-0.3400236E-01 (-0.7789210E-02)
number of electron 49.9999967 magnetization 0.3070621
augmentation part 0.3200660 magnetization -1.0607887
Broyden mixing:
rms(total) = 0.10223E+01 rms(broyden)= 0.10222E+01
rms(prec ) = 0.12391E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3009
0.8035 0.3826 0.3826 0.2229 0.2861 0.2323 0.1707 0.1259 0.1019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -232.40782709
-Hartree energ DENC = -1181.84975339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.55409313
PAW double counting = 2028.21425249 -1998.87007664
entropy T*S EENTRO = 0.02610797
eigenvalues EBANDS = -446.75808653
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -42.34098344 eV
energy without entropy = -42.36709140 energy(sigma->0) = -42.34968609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) :-0.1770499E+00 (-0.2935435E-01)
number of electron 49.9999966 magnetization 0.2743692
augmentation part 0.3299412 magnetization -0.0135598
Broyden mixing:
rms(total) = 0.98615E+00 rms(broyden)= 0.98598E+00
rms(prec ) = 0.13125E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2864
0.8104 0.3732 0.3732 0.2676 0.2783 0.2472 0.1678 0.1263 0.1043 0.1164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -232.40782709
-Hartree energ DENC = -1182.08167430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.62186607
PAW double counting = 2030.33711203 -2000.99563751
entropy T*S EENTRO = -0.05269314
eigenvalues EBANDS = -446.68948606
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -42.51803336 eV
energy without entropy = -42.46534022 energy(sigma->0) = -42.50046898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.9044456E-01 (-0.2169362E-01)
number of electron 49.9999967 magnetization 0.2747044
augmentation part 0.3210727 magnetization 0.4401364
Broyden mixing:
rms(total) = 0.98196E+00 rms(broyden)= 0.98189E+00
rms(prec ) = 0.12157E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2626
0.8117 0.3111 0.3111 0.2019 0.2580 0.2580 0.1707 0.1707 0.1620 0.1299
0.1034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -232.40782709
-Hartree energ DENC = -1182.06867672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.63812395
PAW double counting = 2032.30251058 -2002.96013358
entropy T*S EENTRO = -0.01848160
eigenvalues EBANDS = -446.84430010
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -42.60847792 eV
energy without entropy = -42.58999632 energy(sigma->0) = -42.60231739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) : 0.7300932E-03 (-0.5287905E-03)
number of electron 49.9999967 magnetization 0.2876321
augmentation part 0.3213165 magnetization 0.4628910
Broyden mixing:
rms(total) = 0.98459E+00 rms(broyden)= 0.98458E+00
rms(prec ) = 0.12165E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2719
0.8122 0.3784 0.3784 0.2933 0.1598 0.2536 0.2536 0.1724 0.1724 0.1435
0.1435 0.1021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -232.40782709
-Hartree energ DENC = -1182.03869441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.64331012
PAW double counting = 2032.46422811 -2003.12151582
entropy T*S EENTRO = -0.01655675
eigenvalues EBANDS = -446.88099862
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -42.60774783 eV
energy without entropy = -42.59119108 energy(sigma->0) = -42.60222891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.8830226E-02 (-0.1897754E-01)
number of electron 49.9999967 magnetization 0.2600258
augmentation part 0.3229538 magnetization 0.0634521
Broyden mixing:
rms(total) = 0.10159E+01 rms(broyden)= 0.10157E+01
rms(prec ) = 0.12592E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2536
0.8122 0.3717 0.3717 0.2886 0.2546 0.2546 0.1608 0.1774 0.1774 0.1525
0.1361 0.1026 0.0369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -232.40782709
-Hartree energ DENC = -1181.96906950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.63097070
PAW double counting = 2032.87059595 -2003.52641221
entropy T*S EENTRO = 0.00637341
eigenvalues EBANDS = -446.97151595
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -42.61657806 eV
energy without entropy = -42.62295147 energy(sigma->0) = -42.61870253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.3374860E-01 (-0.4522839E-02)
number of electron 49.9999967 magnetization 0.3128663
augmentation part 0.3239178 magnetization 0.4135506
Broyden mixing:
rms(total) = 0.10238E+01 rms(broyden)= 0.10238E+01
rms(prec ) = 0.12803E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3095
0.8111 0.4201 0.4201 0.4360 0.4360 0.2387 0.1702 0.3088 0.3088 0.2119
0.2119 0.1297 0.1297 0.1006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -232.40782709
-Hartree energ DENC = -1181.78248825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.62145776
PAW double counting = 2032.99410173 -2003.64661612
entropy T*S EENTRO = 0.00798458
eigenvalues EBANDS = -447.11974871
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -42.58282946 eV
energy without entropy = -42.59081404 energy(sigma->0) = -42.58549099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) :-0.4822548E-01 (-0.6204012E-02)
number of electron 49.9999967 magnetization 0.2756237
augmentation part 0.3298258 magnetization 0.0664610
Broyden mixing:
rms(total) = 0.10362E+01 rms(broyden)= 0.10362E+01
rms(prec ) = 0.12968E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3660
0.8102 0.6612 0.6612 0.4991 0.4991 0.4493 0.3749 0.3749 0.2076 0.1728
0.2107 0.2107 0.1288 0.1288 0.1006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -232.40782709
-Hartree energ DENC = -1181.57527234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.61161709
PAW double counting = 2032.40940182 -2003.06007074
entropy T*S EENTRO = 0.02122362
eigenvalues EBANDS = -447.38043393
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -42.63105494 eV
energy without entropy = -42.65227856 energy(sigma->0) = -42.63812948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.7256556E-02 (-0.7971101E-02)
number of electron 49.9999968 magnetization 0.2697760
augmentation part 0.3409670 magnetization 0.1817151
Broyden mixing:
rms(total) = 0.98734E+00 rms(broyden)= 0.98730E+00
rms(prec ) = 0.12304E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3447
0.8108 0.6498 0.6498 0.4965 0.4965 0.4419 0.3768 0.3768 0.2055 0.1730
0.2107 0.2107 0.1288 0.1288 0.1006 0.0588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -232.40782709
-Hartree energ DENC = -1181.33402926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.60132057
PAW double counting = 2031.22859368 -2001.87809795
entropy T*S EENTRO = -0.00600785
eigenvalues EBANDS = -447.57805711
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -42.62379838 eV
energy without entropy = -42.61779053 energy(sigma->0) = -42.62179577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.5400052E-01 (-0.5485951E-02)
number of electron 49.9999968 magnetization 0.3012599
augmentation part 0.3336367 magnetization 0.1641209
Broyden mixing:
rms(total) = 0.94813E+00 rms(broyden)= 0.94809E+00
rms(prec ) = 0.11602E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3413
0.8107 0.6342 0.6342 0.4454 0.4783 0.4783 0.3741 0.3741 0.2094 0.1727
0.2107 0.2107 0.1288 0.1288 0.1006 0.2058 0.2058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -232.40782709
-Hartree energ DENC = -1181.66088923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.63974804
PAW double counting = 2033.84537499 -2004.49692104
entropy T*S EENTRO = -0.02066867
eigenvalues EBANDS = -447.32692253
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -42.67779890 eV
energy without entropy = -42.65713023 energy(sigma->0) = -42.67090935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.1737159E+00 (-0.2375687E-01)
number of electron 49.9999968 magnetization 0.3229332
augmentation part 0.3375351 magnetization 0.4928175
Broyden mixing:
rms(total) = 0.10037E+01 rms(broyden)= 0.10037E+01
rms(prec ) = 0.12298E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4069
0.7725 0.7725 0.8076 0.5989 0.5989 0.5683 0.4687 0.4339 0.4339 0.2122
0.1725 0.3524 0.3524 0.2108 0.2108 0.1288 0.1288 0.1006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -232.40782709
-Hartree energ DENC = -1181.48914059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.68110796
PAW double counting = 2038.10776338 -2008.75651951
entropy T*S EENTRO = 0.01083334
eigenvalues EBANDS = -447.74803895
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -42.85151483 eV
energy without entropy = -42.86234817 energy(sigma->0) = -42.85512594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) :-0.1351869E+00 (-0.5450464E-01)
number of electron 49.9999968 magnetization 0.4577357
augmentation part 0.3340079 magnetization -0.0049435
Broyden mixing:
rms(total) = 0.98234E+00 rms(broyden)= 0.98221E+00
rms(prec ) = 0.11977E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4338
0.8412 0.8412 0.8064 0.6920 0.6920 0.6167 0.4490 0.5131 0.5131 0.4122
0.4122 0.2121 0.1726 0.2882 0.2109 0.2109 0.1288 0.1288 0.1006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -232.40782709
-Hartree energ DENC = -1181.57036339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.75260097
PAW double counting = 2047.07045677 -2017.71948987
entropy T*S EENTRO = 0.01620926
eigenvalues EBANDS = -447.87859501
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -42.98670172 eV
energy without entropy = -43.00291098 energy(sigma->0) = -42.99210481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) :-0.5558176E+00 (-0.1144738E+00)
number of electron 49.9999966 magnetization 0.6422106
augmentation part 0.3248621 magnetization -0.5187561
Broyden mixing:
rms(total) = 0.10444E+01 rms(broyden)= 0.10437E+01
rms(prec ) = 0.12873E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4674
0.9363 0.9363 0.7907 0.7907 0.8167 0.6345 0.5847 0.5847 0.4499 0.4686
0.4686 0.4115 0.2121 0.1726 0.3102 0.2109 0.2109 0.1288 0.1288 0.1006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -232.40782709
-Hartree energ DENC = -1181.79924786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.94125736
PAW double counting = 2056.47723479 -2027.11934723
entropy T*S EENTRO = 0.04331159
eigenvalues EBANDS = -448.42820755
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.54251935 eV
energy without entropy = -43.58583094 energy(sigma->0) = -43.55695654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.5743233E+00 (-0.1671340E+00)
number of electron 49.9999965 magnetization 1.0674167
augmentation part 0.3255156 magnetization 0.0909655
Broyden mixing:
rms(total) = 0.10261E+01 rms(broyden)= 0.10254E+01
rms(prec ) = 0.12974E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5189
1.1092 1.1092 0.8932 0.8932 0.6679 0.8227 0.7047 0.7047 0.4539 0.5630
0.5630 0.4720 0.4720 0.2121 0.1726 0.3032 0.2109 0.2109 0.1288 0.1288
0.1006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -232.40782709
-Hartree energ DENC = -1181.57344547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.15724889
PAW double counting = 2062.06236012 -2032.69142240
entropy T*S EENTRO = 0.02951767
eigenvalues EBANDS = -449.44358099
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44.11684263 eV
energy without entropy = -44.14636030 energy(sigma->0) = -44.12668186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) : 0.7220363E+01 (-0.2560970E+01)
number of electron 49.9999964 magnetization 1.1821237
augmentation part 0.3305050 magnetization -1.3678173
Broyden mixing:
rms(total) = 0.10720E+01 rms(broyden)= 0.10706E+01
rms(prec ) = 0.12092E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5228
1.1460 1.1460 0.9700 0.9700 0.7093 0.8423 0.6162 0.6162 0.4494 0.5665
0.5665 0.4914 0.4914 0.4517 0.2121 0.1726 0.3042 0.2109 0.2109 0.1288
0.1288 0.1006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -232.40782709
-Hartree energ DENC = -1181.34270658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.72813943
PAW double counting = 2081.92729815 -2052.44222912
entropy T*S EENTRO = -0.00190247
eigenvalues EBANDS = -448.10755840
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -36.89647945 eV
energy without entropy = -36.89457698 energy(sigma->0) = -36.89584529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) : 0.1296801E+02 (-0.4137840E+00)
number of electron 49.9999964 magnetization 1.2595014
augmentation part 0.3403007 magnetization -1.3340460
Broyden mixing:
rms(total) = 0.12666E+01 rms(broyden)= 0.12664E+01
rms(prec ) = 0.14116E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5434
1.1877 1.1877 1.0568 1.0568 0.7638 0.8380 0.6711 0.6711 0.6213 0.6213
0.4471 0.5076 0.5076 0.4458 0.4458 0.2121 0.1726 0.3034 0.2109 0.2109
0.1288 0.1288 0.1006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -232.40782709
-Hartree energ DENC = -1181.61985575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.55964410
PAW double counting = 2093.71941826 -2063.91964854
entropy T*S EENTRO = 0.00190534
eigenvalues EBANDS = -447.01241648
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.92847352 eV
energy without entropy = -23.93037886 energy(sigma->0) = -23.92910863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.1407787E+02 (-0.5077018E+01)
number of electron 49.9999970 magnetization 1.2616751
augmentation part 0.4126914 magnetization 0.5462333
Broyden mixing:
rms(total) = 0.14604E+02 rms(broyden)= 0.14602E+02
rms(prec ) = 0.14772E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5207
1.1878 1.1878 1.0568 1.0568 0.7638 0.8380 0.6709 0.6709 0.6213 0.6213
0.4471 0.5075 0.5075 0.4456 0.4456 0.2121 0.1726 0.3034 0.2109 0.2109
0.1288 0.1288 0.1006 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -232.40782709
-Hartree energ DENC = -1182.33593543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.77313632
PAW double counting = 2103.73057998 -2074.53201259
entropy T*S EENTRO = -0.02019781
eigenvalues EBANDS = -477.96439008
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -38.00634007 eV
energy without entropy = -37.98614226 energy(sigma->0) = -37.99960746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) : 0.2254549E+01 (-0.7693217E+00)
number of electron 49.9999969 magnetization 1.2612363
augmentation part 0.4589184 magnetization 1.1392109
Broyden mixing:
rms(total) = 0.16263E+02 rms(broyden)= 0.16263E+02
rms(prec ) = 0.16490E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5004
1.1888 1.1888 1.0586 1.0586 0.7636 0.8379 0.6710 0.6710 0.6216 0.6216
0.4471 0.5071 0.5071 0.4450 0.4450 0.2121 0.1726 0.3034 0.2109 0.2109
0.1288 0.1288 0.1006 0.0067 0.0033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -232.40782709
-Hartree energ DENC = -1182.36062843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.12430223
PAW double counting = 2135.13996244 -2105.93400328
entropy T*S EENTRO = -0.02975716
eigenvalues EBANDS = -476.03414643
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -35.75179110 eV
energy without entropy = -35.72203393 energy(sigma->0) = -35.74187204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.4403298E+02 (-0.1055761E+02)
number of electron 49.9999969 magnetization 1.2427247
augmentation part 0.5016346 magnetization 0.8867674
Broyden mixing:
rms(total) = 0.50103E+02 rms(broyden)= 0.50103E+02
rms(prec ) = 0.50214E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4816
1.1913 1.1913 1.0602 1.0602 0.7634 0.8368 0.6691 0.6691 0.6210 0.6210
0.4471 0.5060 0.5060 0.4441 0.4441 0.2121 0.1726 0.3034 0.2109 0.2109
0.1288 0.1288 0.1006 0.0156 0.0035 0.0035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -232.40782709
-Hartree energ DENC = -1182.46164993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 140.02622703
PAW double counting = 2100.54159893 -2071.89533461
entropy T*S EENTRO = -0.02998780
eigenvalues EBANDS = -520.30810896
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -79.78477580 eV
energy without entropy = -79.75478801 energy(sigma->0) = -79.77477987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.3010145E+03 (-0.8771633E+02)
number of electron 49.9999965 magnetization 0.9053234
augmentation part 0.2760883 magnetization 1.2956620
Broyden mixing:
rms(total) = 0.40934E+03 rms(broyden)= 0.40934E+03
rms(prec ) = 0.40936E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4652
1.1989 1.1989 1.0653 1.0653 0.7638 0.8314 0.6632 0.6632 0.6178 0.6178
0.4472 0.4986 0.4986 0.4385 0.4385 0.2121 0.1726 0.3032 0.2109 0.2109
0.1288 0.1288 0.1006 0.0676 0.0089 0.0089 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -232.40782709
-Hartree energ DENC = -1182.33617441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 142.04031728
PAW double counting = 2100.70133696 -2074.62763112
entropy T*S EENTRO = -0.02891220
eigenvalues EBANDS = -820.89073505
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.79931898 eV
energy without entropy = -380.77040678 energy(sigma->0) = -380.78968158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) :-0.1624564E+04 (-0.1133417E+04)
number of electron 49.9999979 magnetization 0.6380069
augmentation part 0.7873537 magnetization 1.8066717
Broyden mixing:
rms(total) = 0.37320E+03 rms(broyden)= 0.37320E+03
rms(prec ) = 0.37321E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4493
1.1986 1.1986 1.0651 1.0651 0.7639 0.8311 0.6633 0.6633 0.6174 0.6174
0.4472 0.4985 0.4985 0.4388 0.4388 0.2121 0.1726 0.3032 0.2109 0.2109
0.1288 0.1288 0.1006 0.0756 0.0115 0.0115 0.0073 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -232.40782709
-Hartree energ DENC = -1179.08674874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.69049336
PAW double counting = 2109.54527063 -2075.78908295
entropy T*S EENTRO = -0.01282996
eigenvalues EBANDS = -2492.05269138
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2005.36310948 eV
energy without entropy = -2005.35027953 energy(sigma->0) = -2005.35883283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.9164648E+05 (-0.5348679E+05)
number of electron 49.9999965 magnetization 0.9260027
augmentation part 0.1671910 magnetization 3.3645985
Broyden mixing:
rms(total) = 0.16204E+04 rms(broyden)= 0.16204E+04
rms(prec ) = 0.16204E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4348
1.1986 1.1986 1.0652 1.0652 0.7638 0.8310 0.6632 0.6632 0.6174 0.6174
0.4472 0.4985 0.4985 0.4388 0.4388 0.2121 0.1726 0.3032 0.2109 0.2109
0.1288 0.1288 0.1006 0.0732 0.0194 0.0148 0.0138 0.0138 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -232.40782709
-Hartree energ DENC = -1176.39436741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 171.42336983
PAW double counting = 2057.67181276 -7229.11150406
entropy T*S EENTRO = 0.04463404
eigenvalues EBANDS = -88929.81988288
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93651.84345818 eV
energy without entropy = -93651.88809222 energy(sigma->0) = -93651.85833619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) : 0.9379332E+05 (-0.6737771E+03)
number of electron 49.9999967 magnetization 1.1769897
augmentation part 0.5653399 magnetization -1.1500474
Broyden mixing:
rms(total) = 0.72662E+01 rms(broyden)= 0.72369E+01
rms(prec ) = 0.75659E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4555
1.2439 1.2439 1.1252 1.1252 0.7801 0.8502 0.6406 0.6406 0.6297 0.6297
0.4469 0.4987 0.4987 0.3754 0.3754 0.4278 0.3817 0.2121 0.1726 0.3033
0.2109 0.2109 0.1288 0.1288 0.1006 0.2046 0.0528 0.0120 0.0120 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -232.40782709
-Hartree energ DENC = -1174.04070377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 251.60064508
PAW double counting = 1846.18262015 -1797.07540691
entropy T*S EENTRO = -0.02189417
eigenvalues EBANDS = -439.50908346
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 141.47865647 eV
energy without entropy = 141.50055064 energy(sigma->0) = 141.48595453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.4390327E+02 (-0.1451002E+02)
number of electron 49.9999965 magnetization 0.8966330
augmentation part 0.4373517 magnetization 2.6575230
Broyden mixing:
rms(total) = 0.88213E+01 rms(broyden)= 0.88201E+01
rms(prec ) = 0.89894E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4792
1.2182 1.2182 1.2432 1.2432 0.8006 0.8839 0.6425 0.6425 0.6082 0.6082
0.6011 0.6011 0.4466 0.5240 0.5240 0.4706 0.4706 0.3240 0.3037 0.2109
0.2109 0.1288 0.1288 0.1006 0.1726 0.2121 0.2380 0.0530 0.0120 0.0120
0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -232.40782709
-Hartree energ DENC = -1172.08384161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.44503835
PAW double counting = 1826.39804717 -1762.07615264
entropy T*S EENTRO = -0.00519732
eigenvalues EBANDS = -438.63844315
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 185.38193035 eV
energy without entropy = 185.38712767 energy(sigma->0) = 185.38366279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.4557741E+03 (-0.3717248E+03)
number of electron 49.9999951 magnetization 0.8981566
augmentation part 0.6269847 magnetization 2.4110424
Broyden mixing:
rms(total) = 0.54061E+03 rms(broyden)= 0.54061E+03
rms(prec ) = 0.54062E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4642
1.2181 1.2181 1.2432 1.2432 0.8006 0.8839 0.6425 0.6425 0.6083 0.6083
0.6011 0.6011 0.4466 0.5240 0.5240 0.4706 0.4706 0.3240 0.3037 0.2109
0.2109 0.1288 0.1288 0.1006 0.1726 0.2121 0.2380 0.0530 0.0120 0.0120
0.0008 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -232.40782709
-Hartree energ DENC = -1181.20129905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.00576675
PAW double counting = 2025.13216930 -1975.00704255
entropy T*S EENTRO = -0.01726070
eigenvalues EBANDS = -942.64695220
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -270.39213890 eV
energy without entropy = -270.37487821 energy(sigma->0) = -270.38638534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) :-0.4248715E+02 (-0.1043903E+03)
number of electron 49.9999964 magnetization 0.0572625
augmentation part 0.3092006 magnetization -1.7661037
Broyden mixing:
rms(total) = 0.71542E+03 rms(broyden)= 0.71542E+03
rms(prec ) = 0.71544E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4528
1.2708 1.2708 1.1893 1.1893 0.8032 0.8828 0.6495 0.6495 0.6114 0.6114
0.6009 0.6009 0.4466 0.5263 0.5263 0.4721 0.4721 0.2121 0.1726 0.2391
0.3173 0.3038 0.2109 0.2109 0.1288 0.1288 0.1006 0.0664 0.0529 0.0120
0.0120 0.0008 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -232.40782709
-Hartree energ DENC = -1181.24165627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.38076490
PAW double counting = 2038.99870052 -1988.21018074
entropy T*S EENTRO = -0.00157597
eigenvalues EBANDS = -986.14781955
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -312.87928757 eV
energy without entropy = -312.87771160 energy(sigma->0) = -312.87876225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.5009816E+03 (-0.4494297E+02)
number of electron 49.9999965 magnetization -3.0908017
augmentation part 0.2756696 magnetization -4.8961222
Broyden mixing:
rms(total) = 0.42269E+03 rms(broyden)= 0.42269E+03
rms(prec ) = 0.42271E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4535
1.3425 1.3425 1.0443 1.0443 0.8168 0.8748 0.6934 0.6934 0.4464 0.6341
0.6341 0.5870 0.5870 0.5242 0.5242 0.4737 0.4737 0.2121 0.1726 0.2421
0.2847 0.2847 0.3242 0.3037 0.2109 0.2109 0.1288 0.1288 0.1006 0.0530
0.0120 0.0120 0.0008 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -232.40782709
-Hartree energ DENC = -1191.58248469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 382.74725853
PAW double counting = 2073.33166686 -2011.48320122
entropy T*S EENTRO = -0.03109628
eigenvalues EBANDS = -519.22232224
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 188.10230050 eV
energy without entropy = 188.13339678 energy(sigma->0) = 188.11266592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.2528317E+03 (-0.2559581E+03)
number of electron 49.9999961 magnetization -9.1069604
augmentation part 0.5433648 magnetization -8.8389578
Broyden mixing:
rms(total) = 0.95988E+01 rms(broyden)= 0.95965E+01
rms(prec ) = 0.10088E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4615
1.1641 1.1641 0.9159 0.9159 0.8430 1.0622 1.0622 0.6281 0.6281 0.7747
0.4463 0.6323 0.6323 0.5399 0.5399 0.5022 0.5022 0.3983 0.3983 0.1726
0.2121 0.2434 0.3038 0.3068 0.3068 0.2109 0.2109 0.1288 0.1288 0.1006
0.0530 0.0120 0.0120 0.0008 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -232.40782709
-Hartree energ DENC = -1259.31921435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 572.96235814
PAW double counting = 2253.13183758 -2213.23513210
entropy T*S EENTRO = 0.02030616
eigenvalues EBANDS = -366.96864809
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 440.93398687 eV
energy without entropy = 440.91368071 energy(sigma->0) = 440.92721815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.7430619E+04 (-0.3724872E+03)
number of electron 49.9999996 magnetization -9.7388988
augmentation part 0.3078148 magnetization -8.7087764
Broyden mixing:
rms(total) = 0.15688E+02 rms(broyden)= 0.15670E+02
rms(prec ) = 0.16390E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4574
1.1733 1.1733 0.9177 0.9177 1.0716 1.0716 0.8536 0.6072 0.6072 0.4462
0.7733 0.6492 0.6492 0.4711 0.4711 0.5047 0.5047 0.4660 0.4660 0.2121
0.1726 0.2437 0.3013 0.3013 0.3040 0.2109 0.2109 0.1288 0.1288 0.1006
0.2772 0.0530 0.0120 0.0120 0.0008 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -232.40782709
-Hartree energ DENC = -1352.89755871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 803.03938494
PAW double counting = 2778.27984804 4587.06090331
entropy T*S EENTRO = -0.00542378
eigenvalues EBANDS = -398.26636688
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7871.55326647 eV
energy without entropy = 7871.55869024 energy(sigma->0) = 7871.55507439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.7201927E+04 (-0.1312806E+03)
number of electron 49.9999991 magnetization -9.4454593
augmentation part 0.4146685 magnetization -11.8509085
Broyden mixing:
rms(total) = 0.15951E+02 rms(broyden)= 0.15941E+02
rms(prec ) = 0.16649E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4552
1.1788 1.1788 0.9305 0.9305 0.8642 1.0553 1.0553 0.6064 0.6064 0.8217
0.4462 0.6896 0.6896 0.4878 0.4878 0.5009 0.5009 0.5049 0.5049 0.2121
0.1726 0.2438 0.3300 0.3300 0.3121 0.3031 0.2109 0.2109 0.1288 0.1288
0.1006 0.0530 0.0400 0.0120 0.0120 0.0008 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -232.40782709
-Hartree energ DENC = -1358.04973145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 821.67127499
PAW double counting = 2729.18143255 -2626.10380188
entropy T*S EENTRO = -0.02993187
eigenvalues EBANDS = -351.38498554
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 669.62673635 eV
energy without entropy = 669.65666822 energy(sigma->0) = 669.63671364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3558181E+02 (-0.3724414E+01)
number of electron 49.9999990 magnetization -9.5057694
augmentation part 0.4621956 magnetization -12.3147299
Broyden mixing:
rms(total) = 0.15745E+02 rms(broyden)= 0.15744E+02
rms(prec ) = 0.16459E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4441
1.1790 1.1790 0.9303 0.9303 0.8638 1.0539 1.0539 0.8284 0.6072 0.6072
0.4462 0.6890 0.6890 0.4885 0.4885 0.4999 0.4999 0.5048 0.5048 0.2121
0.2438 0.1726 0.3317 0.3317 0.3032 0.3125 0.2109 0.2109 0.1288 0.1288
0.1006 0.0485 0.0530 0.0199 0.0120 0.0120 0.0008 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -232.40782709
-Hartree energ DENC = -1355.94575072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 811.43084269
PAW double counting = 2740.65657381 -2660.20409249
entropy T*S EENTRO = -0.04362506
eigenvalues EBANDS = -356.19150136
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 634.04492640 eV
energy without entropy = 634.08855146 energy(sigma->0) = 634.05946809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.3010671E+01 (-0.2159311E+00)
number of electron 49.9999990 magnetization -11.7125867
augmentation part 0.4696928 magnetization -14.4141726
Broyden mixing:
rms(total) = 0.15696E+02 rms(broyden)= 0.15696E+02
rms(prec ) = 0.16405E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4384
1.1760 1.1760 0.9314 0.9314 0.8655 1.0535 1.0535 0.8351 0.6058 0.6058
0.4462 0.6932 0.6932 0.4835 0.4835 0.4990 0.4990 0.5042 0.5042 0.2121
0.2438 0.1726 0.3314 0.3314 0.3032 0.3130 0.2109 0.2109 0.1288 0.1288
0.1006 0.1114 0.1114 0.0708 0.0530 0.0120 0.0120 0.0008 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -232.40782709
-Hartree energ DENC = -1353.45152087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 807.88895440
PAW double counting = 2745.54373273 -2665.99468985
entropy T*S EENTRO = -0.04677555
eigenvalues EBANDS = -357.24792451
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 631.03425589 eV
energy without entropy = 631.08103144 energy(sigma->0) = 631.04984774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) : 0.4879569E+02 (-0.2431070E+01)
number of electron 49.9999992 magnetization -17.7644301
augmentation part 0.4450179 magnetization -20.7178665
Broyden mixing:
rms(total) = 0.15412E+02 rms(broyden)= 0.15412E+02
rms(prec ) = 0.16115E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4352
1.1803 1.1803 0.9307 0.9307 0.8631 1.0531 1.0531 0.8305 0.6071 0.6071
0.6958 0.6958 0.4462 0.4840 0.4840 0.5041 0.5041 0.4968 0.4968 0.3317
0.3317 0.3033 0.3131 0.2109 0.2109 0.2121 0.2437 0.1726 0.1288 0.1288
0.1006 0.1881 0.1650 0.1650 0.0815 0.0530 0.0120 0.0120 0.0008 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -232.40782709
-Hartree energ DENC = -1327.63834329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 769.92806934
PAW double counting = 2763.60550228 -2625.12205704
entropy T*S EENTRO = -0.03388364
eigenvalues EBANDS = -355.25182616
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 679.82994102 eV
energy without entropy = 679.86382466 energy(sigma->0) = 679.84123557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.1371233E+03 (-0.2539485E+02)
number of electron 49.9999996 magnetization -23.0533571
augmentation part 0.3371726 magnetization -20.7921817
Broyden mixing:
rms(total) = 0.14211E+02 rms(broyden)= 0.14211E+02
rms(prec ) = 0.14923E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4476
1.1855 1.1855 0.9320 0.9320 0.8384 1.0507 1.0507 0.8054 0.6102 0.6102
0.7080 0.7080 0.5261 0.4460 0.5103 0.5103 0.5110 0.5110 0.4558 0.4558
0.3559 0.3559 0.2121 0.1726 0.2439 0.3349 0.3349 0.3065 0.3001 0.2109
0.2109 0.1288 0.1288 0.1006 0.2474 0.0864 0.0530 0.0120 0.0120 0.0008
0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -232.40782709
-Hartree energ DENC = -1246.59754135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 622.59768827
PAW double counting = 2739.21996369 -2670.61002080
entropy T*S EENTRO = 0.03685185
eigenvalues EBANDS = -356.28275957
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 542.70666163 eV
energy without entropy = 542.66980977 energy(sigma->0) = 542.69437768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1394472E+02 (-0.2275733E+03)
number of electron 49.9999966 magnetization -22.9796797
augmentation part 0.2310964 magnetization -18.4272289
Broyden mixing:
rms(total) = 0.52662E+02 rms(broyden)= 0.52659E+02
rms(prec ) = 0.52822E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4373
1.1838 1.1838 0.9317 0.9317 0.8381 1.0518 1.0518 0.8110 0.6100 0.6100
0.7062 0.7062 0.5287 0.4460 0.5122 0.5122 0.5093 0.5093 0.4600 0.4600
0.3548 0.3548 0.2121 0.2439 0.1726 0.3343 0.3343 0.3074 0.3011 0.2109
0.2109 0.1288 0.1288 0.1006 0.2459 0.0865 0.0530 0.0120 0.0120 0.0054
0.0008 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -232.40782709
-Hartree energ DENC = -1214.93161045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 613.15028894
PAW double counting = 2365.88019344 -2127.18021865
entropy T*S EENTRO = -0.01149074
eigenvalues EBANDS = -562.48769784
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 528.76194424 eV
energy without entropy = 528.77343498 energy(sigma->0) = 528.76577449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) :-0.3410503E+03 (-0.1195901E+04)
number of electron 49.9999987 magnetization -23.0138045
augmentation part 0.7789483 magnetization -19.4299476
Broyden mixing:
rms(total) = 0.24947E+02 rms(broyden)= 0.24941E+02
rms(prec ) = 0.25409E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4317
1.1835 1.1835 0.9290 0.9290 0.8482 0.9666 0.9666 0.9044 0.7262 0.7262
0.6129 0.6129 0.4464 0.5284 0.5284 0.5102 0.5102 0.4613 0.4613 0.3422
0.3422 0.3580 0.3580 0.1726 0.2121 0.3315 0.3315 0.2109 0.2109 0.3063
0.2936 0.2838 0.1288 0.1288 0.1006 0.2438 0.0863 0.0530 0.0120 0.0120
0.0082 0.0008 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -232.40782709
-Hartree energ DENC = -1215.27283555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 613.66819551
PAW double counting = 2407.98795832 -2225.63117587
entropy T*S EENTRO = -0.01618123
eigenvalues EBANDS = -847.36679697
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 187.71164375 eV
energy without entropy = 187.72782498 energy(sigma->0) = 187.71703749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.4206375E+03 (-0.8668245E+02)
number of electron 49.9999967 magnetization -22.7527184
augmentation part 0.4841298 magnetization -19.3859026
Broyden mixing:
rms(total) = 0.16498E+02 rms(broyden)= 0.16496E+02
rms(prec ) = 0.16898E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4313
1.1850 1.1850 0.9253 0.9253 0.8619 0.9660 0.9660 0.9238 0.6179 0.6179
0.7160 0.7160 0.4462 0.4774 0.4774 0.4811 0.4811 0.5446 0.5446 0.5157
0.5157 0.3633 0.3633 0.2121 0.1726 0.2439 0.3298 0.3298 0.3049 0.2998
0.2998 0.2109 0.2109 0.1288 0.1288 0.1006 0.0863 0.0530 0.0120 0.0120
0.0120 0.0120 0.0008 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -232.40782709
-Hartree energ DENC = -1215.50503807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 612.16728903
PAW double counting = 2447.31275328 -2314.76678881
entropy T*S EENTRO = -0.03132300
eigenvalues EBANDS = -375.17023038
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 608.34914160 eV
energy without entropy = 608.38046460 energy(sigma->0) = 608.35958260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) : 0.5336179E+02 (-0.1345132E+04)
number of electron 49.9999986 magnetization -20.1100905
augmentation part 0.4713298 magnetization -18.2079564
Broyden mixing:
rms(total) = 0.16847E+02 rms(broyden)= 0.16846E+02
rms(prec ) = 0.17177E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3898
1.2858 1.2858 0.7514 0.7514 0.7778 0.7778 0.7916 0.5749 0.5749 0.5906
0.5906 0.4578 0.5744 0.5744 0.4912 0.4480 0.4126 0.4126 0.2921 0.2921
0.3239 0.3239 0.2864 0.2864 0.2649 0.2314 0.2314 0.2009 0.1644 0.1644
0.1224 0.0844 0.0844 0.0523 0.0296 0.0102 0.0102 0.0099 0.0008 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -232.40782709
-Hartree energ DENC = -1215.19199860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 613.04633762
PAW double counting = 2378.82608620 -2228.80972689
entropy T*S EENTRO = -0.01546875
eigenvalues EBANDS = -340.48677317
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 661.71093596 eV
energy without entropy = 661.72640470 energy(sigma->0) = 661.71609221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) :-0.1680226E+03 (-0.1294974E+02)
number of electron 49.9999994 magnetization -24.8615959
augmentation part 0.3782173 magnetization -20.8255514
Broyden mixing:
rms(total) = 0.14991E+02 rms(broyden)= 0.14991E+02
rms(prec ) = 0.15333E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3909
1.2952 1.2952 0.7027 0.7027 0.7148 0.7148 0.7865 0.7865 0.7905 0.4730
0.5153 0.5153 0.5654 0.5654 0.5476 0.4229 0.4229 0.4410 0.3219 0.3219
0.3253 0.3253 0.2173 0.2173 0.2054 0.1903 0.1903 0.3177 0.3177 0.2890
0.1606 0.0894 0.0894 0.0874 0.0512 0.0245 0.0105 0.0084 0.0084 0.0008
0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -232.40782709
-Hartree energ DENC = -1205.49707045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 543.27363876
PAW double counting = 2151.19198136 -2072.19632941
entropy T*S EENTRO = -0.00910478
eigenvalues EBANDS = -377.41723350
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 493.68836153 eV
energy without entropy = 493.69746631 energy(sigma->0) = 493.69139645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1373514E+05 (-0.1378858E+05)
number of electron 49.9999973 magnetization -24.8486839
augmentation part -0.0076502 magnetization -18.4479742
Broyden mixing:
rms(total) = 0.15246E+04 rms(broyden)= 0.15246E+04
rms(prec ) = 0.15246E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3816
1.2953 1.2953 0.7025 0.7025 0.7148 0.7148 0.7865 0.7865 0.7906 0.4730
0.5153 0.5153 0.5651 0.5651 0.5479 0.4232 0.4232 0.4407 0.3222 0.3222
0.3253 0.3253 0.2170 0.2170 0.2055 0.1901 0.1901 0.3177 0.3177 0.2890
0.1605 0.0894 0.0894 0.0874 0.0512 0.0245 0.0105 0.0084 0.0084 0.0008
0.0001 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -232.40782709
-Hartree energ DENC = -1200.11701319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 677.55061586
PAW double counting = 1820.49969390 -1727.72419149
entropy T*S EENTRO = 0.00546283
eigenvalues EBANDS = -14266.00490105
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13241.44785360 eV
energy without entropy = -13241.45331643 energy(sigma->0) = -13241.44967454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) : 0.1368545E+05 (-0.2780811E+03)
number of electron 49.9999969 magnetization -25.2009330
augmentation part -0.1182543 magnetization -18.7585095
Broyden mixing:
rms(total) = 0.15822E+04 rms(broyden)= 0.15822E+04
rms(prec ) = 0.15822E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3731
1.2964 1.2964 0.7025 0.7025 0.7173 0.7173 0.7874 0.7874 0.7897 0.4732
0.5160 0.5160 0.5656 0.5656 0.5445 0.4233 0.4233 0.4409 0.3223 0.3223
0.3257 0.3257 0.3180 0.3180 0.2874 0.2164 0.2164 0.2056 0.1900 0.1900
0.1609 0.0894 0.0894 0.0874 0.0513 0.0250 0.0106 0.0095 0.0051 0.0051
0.0041 0.0008 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -232.40782709
-Hartree energ DENC = -1200.45646954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 691.45507116
PAW double counting = 1832.72553949 -1741.00169528
entropy T*S EENTRO = -0.00079352
eigenvalues EBANDS = -593.05698897
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 444.00714289 eV
energy without entropy = 444.00793641 energy(sigma->0) = 444.00740739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
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| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 7 1 8 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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