vasp.6.2.1 16May21 (build Apr 11 2022 11:28:20) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:50:49-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu_ncl from s
vn 16685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.12.03 21:34:40
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)
LORBIT = 10
LSORBIT = .TRUE.
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 0.72 0.32
NPAR = 4
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 2 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.385 0.428 0.536- 10 1.36 5 1.36 6 1.37 2 1.52
2 0.441 0.553 0.411- 4 1.38 1 1.52 3 1.53
3 0.579 0.527 0.335- 8 1.36 7 1.37 9 1.37 2 1.53
4 0.350 0.585 0.286- 2 1.38
5 0.262 0.482 0.585- 1 1.36
6 0.369 0.267 0.478- 1 1.37
7 0.616 0.674 0.260- 3 1.37
8 0.671 0.491 0.455- 3 1.36
9 0.588 0.405 0.215- 3 1.37
10 0.466 0.420 0.671- 1 1.36
11 0.461 0.750 0.541-
12 0.460 0.936 0.545-
LATTYP: Found a simple tetragonal cell.
ALAT = 8.0000000000
C/A-ratio = 1.2500000000
Lattice vectors:
A1 = ( 0.0000000000, 8.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 8.0000000000)
A3 = ( 10.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
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 : 640.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 8.000000000 0.000000000 0.000000000 0.125000000 0.000000000
0.000000000 0.000000000 8.000000000 0.000000000 0.000000000 0.125000000
length of vectors
10.000000000 8.000000000 8.000000000 0.100000000 0.125000000 0.125000000
position of ions in fractional coordinates (direct lattice)
0.385105840 0.427810950 0.535691740
0.440878530 0.552517580 0.410683860
0.579239280 0.527074060 0.334538000
0.349585590 0.585395270 0.286021880
0.262443330 0.481604830 0.585216190
0.368930560 0.267196100 0.478284190
0.615707340 0.673513880 0.259517630
0.670755210 0.490874000 0.454703580
0.587636780 0.405457660 0.215152710
0.466416480 0.420467240 0.671475700
0.461290010 0.750316720 0.541271750
0.460401200 0.935846080 0.545284450
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.062500000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.062500000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 0.062500000 0.062500000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.500000 0.000000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.050000 0.000000 0.000000 1.000000
0.000000 0.062500 0.000000 1.000000
0.000000 0.000000 0.062500 1.000000
0.050000 0.062500 0.000000 1.000000
0.050000 0.000000 0.062500 1.000000
0.000000 0.062500 0.062500 1.000000
0.050000 0.062500 0.062500 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 88
number of dos NEDOS = 301 number of ions NIONS = 12
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 80000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 1789
dimension x,y,z NGX = 50 NGY = 40 NGZ = 40
dimension x,y,z NGXF= 100 NGYF= 80 NGZF= 80
support grid NGXF= 100 NGYF= 80 NGZF= 80
ions per type = 3 7 2
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = T non collinear calculations
LSORBIT = T spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 16.31 13.05 13.05*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.229E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 12.01 19.00 1.00
Ionic Valenz
ZVAL = 4.00 7.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 0.72 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 63.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.28E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 53.33 359.91
Fermi-wavevector in a.u.,A,eV,Ry = 0.755895 1.428435 7.774067 0.571378
Thomas-Fermi vector in A = 1.853893
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 10 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non collinear 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 56
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 640.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 8.000000000 0.000000000 0.000000000 0.125000000 0.000000000
0.000000000 0.000000000 8.000000000 0.000000000 0.000000000 0.125000000
length of vectors
10.000000000 8.000000000 8.000000000 0.100000000 0.125000000 0.125000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.05000000 0.00000000 0.00000000 0.125
0.00000000 0.06250000 0.00000000 0.125
0.00000000 0.00000000 0.06250000 0.125
0.05000000 0.06250000 0.00000000 0.125
0.05000000 0.00000000 0.06250000 0.125
0.00000000 0.06250000 0.06250000 0.125
0.05000000 0.06250000 0.06250000 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.38510584 0.42781095 0.53569174
0.44087853 0.55251758 0.41068386
0.57923928 0.52707406 0.33453800
0.34958559 0.58539527 0.28602188
0.26244333 0.48160483 0.58521619
0.36893056 0.26719610 0.47828419
0.61570734 0.67351388 0.25951763
0.67075521 0.49087400 0.45470358
0.58763678 0.40545766 0.21515271
0.46641648 0.42046724 0.67147570
0.46129001 0.75031672 0.54127175
0.46040120 0.93584608 0.54528445
position of ions in cartesian coordinates (Angst):
3.85105840 3.42248760 4.28553392
4.40878530 4.42014064 3.28547088
5.79239280 4.21659248 2.67630400
3.49585590 4.68316216 2.28817504
2.62443330 3.85283864 4.68172952
3.68930560 2.13756880 3.82627352
6.15707340 5.38811104 2.07614104
6.70755210 3.92699200 3.63762864
5.87636780 3.24366128 1.72122168
4.66416480 3.36373792 5.37180560
4.61290010 6.00253376 4.33017400
4.60401200 7.48676864 4.36227560
Euler angles ALPHA= 0.0000000 BETA= 0.0000000
transformation matrix from SAXIS to cartesian coordinates
---------------------------------------------------------
1.0000000 m_x 0.0000000 m_y 0.0000000 m_z
0.0000000 m_x 1.0000000 m_y 0.0000000 m_z
0.0000000 m_x 0.0000000 m_y 1.0000000 m_z
transformation matrix from cartesian coordinates to SAXIS
---------------------------------------------------------
1.0000000 m_x 0.0000000 m_y 0.0000000 m_z
0.0000000 m_x 1.0000000 m_y 0.0000000 m_z
0.0000000 m_x 0.0000000 m_y 1.0000000 m_z
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 23266
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 23184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 23172
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 23172
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 23240
k-point 6 : 0.5000 0.0000 0.5000 plane waves: 23240
k-point 7 : 0.0000 0.5000 0.5000 plane waves: 23400
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 23216
maximum and minimum number of plane-waves per node : 23400 23172
maximum number of plane-waves: 23400
maximum index in each direction:
IXMAX= 16 IYMAX= 13 IZMAX= 13
IXMIN= -16 IYMIN= -13 IZMIN= -13
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 54 to avoid them
WARNING: aliasing errors must be expected set NGZ to 54 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 160403. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1272. kBytes
fftplans : 11372. kBytes
grid : 51200. kBytes
one-center: 147. kBytes
wavefun : 66412. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 27 NGZ = 27
(NGX =100 NGY = 80 NGZ = 80)
gives a total of 24057 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 63.0000000 magnetization 12.0000000 12.0000000 12.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1352
Maximum index for augmentation-charges 396 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.206
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) : 0.6535916E+03 (-0.2252067E+04)
number of electron 63.0000000 magnetization 12.0000000 12.0000000 12.0000000
augmentation part 63.0000000 magnetization 12.0000000 12.0000000 12.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1526.78159680
-Hartree energ DENC = -5895.79268743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 330.34474797
PAW double counting = 4080.95378129 -4117.40366957
entropy T*S EENTRO = 0.00165855
eigenvalues EBANDS = -377.61378738
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 653.59160967 eV
energy without entropy = 653.58995112 energy(sigma->0) = 653.59105682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.5649519E+03 (-0.5337828E+03)
number of electron 63.0000000 magnetization 12.0000000 12.0000000 12.0000000
augmentation part 63.0000000 magnetization 12.0000000 12.0000000 12.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1526.78159680
-Hartree energ DENC = -5895.79268743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 330.34474797
PAW double counting = 4080.95378129 -4117.40366957
entropy T*S EENTRO = -0.00418633
eigenvalues EBANDS = -942.55987386
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 88.63967830 eV
energy without entropy = 88.64386463 energy(sigma->0) = 88.64107375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.1087732E+03 (-0.1078262E+03)
number of electron 63.0000000 magnetization 12.0000000 12.0000000 12.0000000
augmentation part 63.0000000 magnetization 12.0000000 12.0000000 12.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1526.78159680
-Hartree energ DENC = -5895.79268743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 330.34474797
PAW double counting = 4080.95378129 -4117.40366957
entropy T*S EENTRO = 0.00709301
eigenvalues EBANDS = -1051.34434897
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20.13351746 eV
energy without entropy = -20.14061047 energy(sigma->0) = -20.13588180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.3448841E+01 (-0.3426167E+01)
number of electron 63.0000000 magnetization 12.0000000 12.0000000 12.0000000
augmentation part 63.0000000 magnetization 12.0000000 12.0000000 12.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1526.78159680
-Hartree energ DENC = -5895.79268743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 330.34474797
PAW double counting = 4080.95378129 -4117.40366957
entropy T*S EENTRO = 0.00580196
eigenvalues EBANDS = -1054.79189900
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.58235854 eV
energy without entropy = -23.58816050 energy(sigma->0) = -23.58429252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 0.757 1.400 0.000 2.157
2 0.883 1.919 0.000 2.802
3 0.756 1.395 0.000 2.151
4 1.787 4.509 0.000 6.296
5 1.790 4.525 0.000 6.314
6 1.791 4.533 0.000 6.324
7 1.790 4.530 0.000 6.320
8 1.789 4.519 0.000 6.308
9 1.790 4.528 0.000 6.318
10 1.789 4.523 0.000 6.312
11 0.204 0.006 0.000 0.210
12 0.269 0.001 0.000 0.271
--------------------------------------------------
tot 15.396 36.386 0.000 51.782
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.007 -0.001 0.000 0.006
2 -0.002 -0.053 0.000 -0.055
3 0.007 -0.001 0.000 0.006
4 0.003 0.024 0.000 0.027
5 0.003 0.028 0.000 0.031
6 0.002 0.025 0.000 0.027
7 0.003 0.027 0.000 0.030
8 0.003 0.029 0.000 0.032
9 0.003 0.028 0.000 0.030
10 0.003 0.028 0.000 0.031
11 0.116 0.003 0.000 0.119
12 0.156 0.001 0.000 0.156
--------------------------------------------------
tot 0.304 0.136 0.000 0.440
magnetization (y)
# of ion s p d tot
------------------------------------------
1 0.007 -0.001 0.000 0.006
2 -0.002 -0.053 0.000 -0.055
3 0.007 -0.001 0.000 0.006
4 0.003 0.024 0.000 0.027
5 0.003 0.028 0.000 0.031
6 0.002 0.025 0.000 0.027
7 0.003 0.027 0.000 0.030
8 0.003 0.029 0.000 0.032
9 0.003 0.028 0.000 0.031
10 0.003 0.028 0.000 0.031
11 0.116 0.003 0.000 0.119
12 0.156 0.001 0.000 0.156
--------------------------------------------------
tot 0.304 0.136 0.000 0.440
magnetization (z)
# of ion s p d tot
------------------------------------------
1 0.007 -0.001 0.000 0.006
2 -0.002 -0.053 0.000 -0.055
3 0.007 -0.001 0.000 0.006
4 0.003 0.024 0.000 0.027
5 0.003 0.028 0.000 0.031
6 0.002 0.025 0.000 0.027
7 0.003 0.027 0.000 0.030
8 0.003 0.029 0.000 0.032
9 0.003 0.028 0.000 0.031
10 0.003 0.028 0.000 0.031
11 0.116 0.003 0.000 0.119
12 0.156 0.001 0.000 0.156
--------------------------------------------------
tot 0.304 0.136 0.000 0.440
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.1044991E+00 (-0.1042215E+00)
number of electron 62.9999961 magnetization 6.8270370 6.8270534 6.8270520
augmentation part 9.6262256 magnetization 6.3567345 6.3566796 6.3567488
Broyden mixing:
rms(total) = 0.40863E+01 rms(broyden)= 0.40841E+01
rms(prec ) = 0.42049E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1526.78159680
-Hartree energ DENC = -5895.79268743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 330.34474797
PAW double counting = 4080.95378129 -4117.40366957
entropy T*S EENTRO = 0.00579970
eigenvalues EBANDS = -1054.89639586
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.68685766 eV
energy without entropy = -23.69265736 energy(sigma->0) = -23.68879090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) : 0.4237753E+02 (-0.1215398E+02)
number of electron 62.9999965 magnetization 4.1902990 4.1904662 4.1904653
augmentation part 9.4967037 magnetization 3.2447013 3.2444943 3.2446943
Broyden mixing:
rms(total) = 0.13094E+01 rms(broyden)= 0.13080E+01
rms(prec ) = 0.13975E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8702
0.8702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1526.78159680
-Hartree energ DENC = -5963.27177442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.24742072
PAW double counting = 4685.34505983 -4724.58412930
entropy T*S EENTRO = 0.00582127
eigenvalues EBANDS = -975.15328830
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 18.69067605 eV
energy without entropy = 18.68485478 energy(sigma->0) = 18.68873562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) :-0.4901183E+02 (-0.4771943E+01)
number of electron 62.9999967 magnetization 2.4404137 2.4403067 2.4405060
augmentation part 9.1451947 magnetization 1.6545494 1.6549286 1.6547396
Broyden mixing:
rms(total) = 0.64386E+00 rms(broyden)= 0.64358E+00
rms(prec ) = 0.68039E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9898
0.9898 0.9898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1526.78159680
-Hartree energ DENC = -6005.49976641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 330.50739887
PAW double counting = 5077.44293884 -5116.83617403
entropy T*S EENTRO = 0.00582750
eigenvalues EBANDS = -949.04294000
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -30.32114900 eV
energy without entropy = -30.32697650 energy(sigma->0) = -30.32309150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) :-0.1144208E+02 (-0.4301659E+00)
number of electron 62.9999968 magnetization 1.1463052 1.1460900 1.1460657
augmentation part 9.1253591 magnetization 0.4426683 0.4427266 0.4428543
Broyden mixing:
rms(total) = 0.35081E+00 rms(broyden)= 0.35064E+00
rms(prec ) = 0.37508E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0682
1.3562 1.1186 0.7297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1526.78159680
-Hartree energ DENC = -6001.97163540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 321.70819264
PAW double counting = 5326.67879032 -5365.38535576
entropy T*S EENTRO = 0.00579816
eigenvalues EBANDS = -955.90058562
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -41.76322942 eV
energy without entropy = -41.76902759 energy(sigma->0) = -41.76516215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.1139968E+02 (-0.8659808E+00)
number of electron 62.9999969 magnetization 0.8284314 0.8284813 0.8287119
augmentation part 9.1214300 magnetization 0.2041673 0.2033795 0.2031050
Broyden mixing:
rms(total) = 0.18621E+00 rms(broyden)= 0.18603E+00
rms(prec ) = 0.21312E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1134
1.4912 1.4912 0.8262 0.6451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1526.78159680
-Hartree energ DENC = -5992.46640705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 312.50530409
PAW double counting = 5506.34301623 -5544.07191684
entropy T*S EENTRO = 0.00580190
eigenvalues EBANDS = -968.58027679
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -53.16291222 eV
energy without entropy = -53.16871413 energy(sigma->0) = -53.16484619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 0.804 1.533 0.000 2.337
2 0.825 1.552 0.000 2.377
3 0.804 1.531 0.000 2.335
4 1.782 4.365 0.000 6.148
5 1.786 4.390 0.000 6.176
6 1.786 4.377 0.000 6.163
7 1.786 4.388 0.000 6.174
8 1.787 4.389 0.000 6.176
9 1.787 4.378 0.000 6.164
10 1.787 4.390 0.000 6.177
11 0.398 0.008 0.000 0.405
12 0.367 0.002 0.000 0.369
--------------------------------------------------
tot 15.699 35.303 0.000 51.002
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 0.001 0.000 0.001
2 -0.016 -0.102 0.000 -0.118
3 0.001 0.001 0.000 0.001
4 -0.000 -0.026 0.000 -0.026
5 -0.000 -0.003 0.000 -0.003
6 -0.000 -0.012 0.000 -0.012
7 -0.000 -0.005 0.000 -0.005
8 -0.000 -0.002 0.000 -0.002
9 -0.000 -0.010 0.000 -0.010
10 -0.000 -0.004 0.000 -0.004
11 0.131 0.002 0.000 0.132
12 0.212 0.001 0.000 0.213
--------------------------------------------------
tot 0.326 -0.159 0.000 0.167
magnetization (y)
# of ion s p d tot
------------------------------------------
1 0.001 0.001 0.000 0.001
2 -0.016 -0.103 0.000 -0.118
3 0.001 0.001 0.000 0.001
4 -0.000 -0.026 0.000 -0.027
5 -0.000 -0.003 0.000 -0.003
6 -0.000 -0.012 0.000 -0.012
7 -0.000 -0.005 0.000 -0.005
8 -0.000 -0.002 0.000 -0.002
9 -0.000 -0.010 0.000 -0.010
10 -0.000 -0.004 0.000 -0.004
11 0.130 0.002 0.000 0.132
12 0.212 0.001 0.000 0.213
--------------------------------------------------
tot 0.326 -0.160 0.000 0.166
magnetization (z)
# of ion s p d tot
------------------------------------------
1 0.001 0.001 0.000 0.001
2 -0.016 -0.103 0.000 -0.119
3 0.000 0.001 0.000 0.001
4 -0.000 -0.027 0.000 -0.027
5 -0.000 -0.003 0.000 -0.003
6 -0.000 -0.012 0.000 -0.012
7 -0.000 -0.005 0.000 -0.005
8 -0.000 -0.002 0.000 -0.002
9 -0.000 -0.010 0.000 -0.010
10 -0.000 -0.004 0.000 -0.004
11 0.130 0.002 0.000 0.132
12 0.212 0.001 0.000 0.213
--------------------------------------------------
tot 0.326 -0.161 0.000 0.165
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.2619556E+01 (-0.3355957E+00)
number of electron 62.9999969 magnetization 0.8314704 0.8316054 0.8320888
augmentation part 9.1066134 magnetization 0.2631108 0.2638486 0.2666738
Broyden mixing:
rms(total) = 0.19467E+00 rms(broyden)= 0.19452E+00
rms(prec ) = 0.24309E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9226
1.4879 1.4879 0.8235 0.6472 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1526.78159680
-Hartree energ DENC = -5986.37857274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.58513719
PAW double counting = 5552.60103164 -5590.26199539
entropy T*S EENTRO = 0.01298156
eigenvalues EBANDS = -975.44261684
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.78246834 eV
energy without entropy = -55.79544991 energy(sigma->0) = -55.78679553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) : 0.7693686E+00 (-0.7209662E+00)
number of electron 62.9999969 magnetization 0.7172032 0.7171124 0.7169610
augmentation part 9.1106290 magnetization 0.1156633 0.1160449 0.1176381
Broyden mixing:
rms(total) = 0.11168E+00 rms(broyden)= 0.11164E+00
rms(prec ) = 0.13785E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9651
1.7409 1.4435 0.8059 0.8059 0.6611 0.3336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1526.78159680
-Hartree energ DENC = -5987.54908950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.82337034
PAW double counting = 5554.07407780 -5591.73284347
entropy T*S EENTRO = 0.00592603
eigenvalues EBANDS = -973.73610720
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.01309974 eV
energy without entropy = -55.01902578 energy(sigma->0) = -55.01507509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.6742608E+00 (-0.8870496E-01)
number of electron 62.9999968 magnetization 0.6269341 0.6274252 0.6281409
augmentation part 9.1144245 magnetization 0.0280805 0.0274743 0.0272675
Broyden mixing:
rms(total) = 0.80954E-01 rms(broyden)= 0.80929E-01
rms(prec ) = 0.10120E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9773
1.8811 1.2909 1.2122 0.8476 0.6579 0.6490 0.3022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1526.78159680
-Hartree energ DENC = -5983.24031713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.14228766
PAW double counting = 5568.07121024 -5605.63277049
entropy T*S EENTRO = 0.00663931
eigenvalues EBANDS = -978.13597640
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.68736057 eV
energy without entropy = -55.69399988 energy(sigma->0) = -55.68957367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.2341847E+00 (-0.7394050E-01)
number of electron 62.9999969 magnetization 0.6247053 0.6236999 0.6220116
augmentation part 9.1073473 magnetization -0.0021084 0.0016628 0.0083071
Broyden mixing:
rms(total) = 0.11375E+00 rms(broyden)= 0.11373E+00
rms(prec ) = 0.14439E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9717
1.8911 1.5829 0.3055 1.2365 0.8761 0.6675 0.6675 0.5468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1526.78159680
-Hartree energ DENC = -5980.54194509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.00759740
PAW double counting = 5579.81041711 -5617.29509446
entropy T*S EENTRO = 0.01163168
eigenvalues EBANDS = -981.01571815
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.92154527 eV
energy without entropy = -55.93317695 energy(sigma->0) = -55.92542249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) : 0.1640253E+01 (-0.9449320E+01)
number of electron 62.9999968 magnetization 0.6174742 0.6162595 0.6144646
augmentation part 9.1175000 magnetization 0.0229788 0.0220824 0.0194628
Broyden mixing:
rms(total) = 0.75133E-01 rms(broyden)= 0.75050E-01
rms(prec ) = 0.81646E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9227
1.9221 1.5768 0.3065 1.2461 0.8929 0.8929 0.6954 0.5651 0.2065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1526.78159680
-Hartree energ DENC = -5979.38274688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.62379257
PAW double counting = 5580.77772083 -5618.40706474
entropy T*S EENTRO = 0.00589113
eigenvalues EBANDS = -981.00045160
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.28129245 eV
energy without entropy = -54.28718358 energy(sigma->0) = -54.28325616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 0.798 1.416 0.000 2.213
2 0.803 1.171 0.000 1.975
3 0.796 1.428 0.000 2.224
4 1.802 3.883 0.000 5.685
5 1.808 4.255 0.000 6.063
6 1.786 4.281 0.000 6.067
7 1.787 4.267 0.000 6.054
8 1.800 4.278 0.000 6.078
9 1.788 4.293 0.000 6.081
10 1.814 4.284 0.000 6.098
11 0.266 39.041 0.000 39.307
12 0.184 0.014 0.000 0.198
--------------------------------------------------
tot 15.433 72.611 0.000 88.044
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.001 -0.032 0.000 -0.032
2 -0.011 -0.012 0.000 -0.023
3 0.001 -0.033 0.000 -0.032
4 0.021 -0.002 0.000 0.018
5 0.007 -0.020 0.000 -0.014
6 -0.001 -0.006 0.000 -0.007
7 0.003 -0.026 0.000 -0.024
8 0.008 -0.010 0.000 -0.002
9 0.000 -0.004 0.000 -0.004
10 0.009 -0.011 0.000 -0.003
11 0.108 -22.656 0.000 -22.548
12 0.106 -0.006 0.000 0.100
--------------------------------------------------
tot 0.250 -22.818 0.000 -22.569
magnetization (y)
# of ion s p d tot
------------------------------------------
1 0.001 -0.011 0.000 -0.010
2 -0.010 -0.013 0.000 -0.023
3 -0.000 -0.015 0.000 -0.016
4 0.017 0.017 0.000 0.034
5 0.005 -0.007 0.000 -0.002
6 -0.000 -0.003 0.000 -0.003
7 0.002 -0.010 0.000 -0.008
8 0.010 -0.001 0.000 0.010
9 0.000 0.003 0.000 0.003
10 0.016 0.002 0.000 0.018
11 0.108 -22.561 0.000 -22.453
12 0.106 -0.006 0.000 0.100
--------------------------------------------------
tot 0.255 -22.605 0.000 -22.350
magnetization (z)
# of ion s p d tot
------------------------------------------
1 0.001 0.002 0.000 0.003
2 -0.010 -0.017 0.000 -0.027
3 0.000 -0.008 0.000 -0.008
4 0.019 0.033 0.000 0.052
5 0.009 -0.007 0.000 0.002
6 -0.001 -0.001 0.000 -0.002
7 0.002 -0.019 0.000 -0.017
8 0.009 0.000 0.000 0.009
9 0.000 0.001 0.000 0.001
10 0.012 0.004 0.000 0.017
11 0.110 -22.354 0.000 -22.245
12 0.105 -0.006 0.000 0.100
--------------------------------------------------
tot 0.256 -22.372 0.000 -22.116
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.9064684E+02 (-0.8329123E+02)
number of electron 62.9999888 magnetization 0.6174328 0.6162247 0.6144376
augmentation part 8.4979090 magnetization 2.0845631 2.0008948 1.9164397
Broyden mixing:
rms(total) = 0.62341E+01 rms(broyden)= 0.60220E+01
rms(prec ) = 0.67418E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8324
1.9084 1.6226 0.3063 1.2593 0.8765 0.8765 0.6991 0.5677 0.2066 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1526.78159680
-Hartree energ DENC = -5979.44917132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.26895927
PAW double counting = 5582.27018901 -5619.71603778
entropy T*S EENTRO = -0.03304232
eigenvalues EBANDS = -1071.37059793
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.92813483 eV
energy without entropy = -144.89509251 energy(sigma->0) = -144.91712072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.2695463E+03 (-0.3534089E+02)
number of electron 62.9999896 magnetization 0.6174883 0.6162749 0.6144849
augmentation part 8.2361591 magnetization 2.4677635 2.4678906 2.4351711
Broyden mixing:
rms(total) = 0.75304E+01 rms(broyden)= 0.75145E+01
rms(prec ) = 0.84697E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7609
1.9079 1.6534 1.2701 0.3063 0.8731 0.8731 0.6971 0.5671 0.2211 0.0003
0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1526.78159680
-Hartree energ DENC = -5979.84126807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 317.24236410
PAW double counting = 5582.30346319 -5619.80127001
entropy T*S EENTRO = -0.01488995
eigenvalues EBANDS = -1347.46439398
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.47442847 eV
energy without entropy = -414.45953853 energy(sigma->0) = -414.46946516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.2969926E+02 (-0.4833763E+01)
number of electron 62.9999891 magnetization 0.6190114 0.6175892 0.6159651
augmentation part 8.2815323 magnetization 2.5124225 2.5027917 2.4844652
Broyden mixing:
rms(total) = 0.75463E+01 rms(broyden)= 0.75459E+01
rms(prec ) = 0.84923E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6989
1.8710 1.7308 0.3063 1.2105 0.8927 0.8927 0.6989 0.5633 0.2191 0.0005
0.0005 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1526.78159680
-Hartree energ DENC = -5980.07444419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 319.14157164
PAW double counting = 5582.29086287 -5619.78626906
entropy T*S EENTRO = 0.01382281
eigenvalues EBANDS = -1319.46227581
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.77516549 eV
energy without entropy = -384.78898830 energy(sigma->0) = -384.77977309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.3310409E+03 (-0.8305592E+02)
number of electron 62.9999979 magnetization 0.6236195 0.6228758 0.6222459
augmentation part 9.0877798 magnetization 0.2981109 0.2704875 0.2380224
Broyden mixing:
rms(total) = 0.23616E+01 rms(broyden)= 0.15683E+01
rms(prec ) = 0.17159E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6505
1.9739 1.4447 1.4447 0.8845 0.8845 0.6909 0.5811 0.3057 0.2306 0.0139
0.0007 0.0007 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1526.78159680
-Hartree energ DENC = -5979.85288988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 319.45132013
PAW double counting = 5582.17489330 -5619.63261330
entropy T*S EENTRO = -0.02741160
eigenvalues EBANDS = -988.94915929
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -53.73429438 eV
energy without entropy = -53.70688278 energy(sigma->0) = -53.72515718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) : 0.2638725E+01 (-0.8829778E+01)
number of electron 62.9999968 magnetization 0.6114662 0.6099217 0.6081864
augmentation part 9.1245760 magnetization 0.0249153 0.0221463 0.0197973
Broyden mixing:
rms(total) = 0.31280E+00 rms(broyden)= 0.78531E-01
rms(prec ) = 0.83239E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6100
1.9728 1.4425 1.4425 0.8845 0.8845 0.7100 0.5727 0.3063 0.2106 0.0558
0.0558 0.0007 0.0007 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1526.78159680
-Hartree energ DENC = -5979.13298194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 313.25741607
PAW double counting = 5579.01932902 -5616.54770880
entropy T*S EENTRO = 0.00623488
eigenvalues EBANDS = -980.79942435
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -51.09556888 eV
energy without entropy = -51.10180376 energy(sigma->0) = -51.09764718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 0.808 1.543 0.000 2.351
2 0.831 1.602 0.000 2.434
3 0.807 1.541 0.000 2.348
4 1.782 4.364 0.000 6.146
5 1.787 4.389 0.000 6.176
6 1.787 4.381 0.000 6.168
7 1.787 4.388 0.000 6.175
8 1.787 4.390 0.000 6.177
9 1.787 4.381 0.000 6.169
10 1.787 4.390 0.000 6.178
11 0.331 0.006 0.000 0.338
12 0.376 0.002 0.000 0.378
--------------------------------------------------
tot 15.658 35.379 0.000 51.037
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 0.000 0.001
2 -0.023 -0.140 0.000 -0.163
3 0.000 0.001 0.000 0.001
4 -0.000 -0.025 0.000 -0.026
5 -0.000 -0.001 0.000 -0.001
6 -0.000 -0.008 0.000 -0.009
7 -0.000 -0.002 0.000 -0.002
8 -0.000 0.000 0.000 0.000
9 -0.000 -0.009 0.000 -0.009
10 -0.000 0.000 0.000 0.000
11 0.182 0.003 0.000 0.185
12 0.217 0.001 0.000 0.218
--------------------------------------------------
tot 0.376 -0.180 0.000 0.196
magnetization (y)
# of ion s p d tot
------------------------------------------
1 0.000 0.001 0.000 0.001
2 -0.023 -0.142 0.000 -0.165
3 0.000 0.001 0.000 0.001
4 -0.000 -0.025 0.000 -0.026
5 -0.000 -0.001 0.000 -0.001
6 -0.000 -0.008 0.000 -0.009
7 -0.000 -0.002 0.000 -0.002
8 -0.000 0.000 0.000 0.000
9 -0.000 -0.009 0.000 -0.009
10 0.000 -0.000 0.000 -0.000
11 0.182 0.003 0.000 0.185
12 0.217 0.001 0.000 0.218
--------------------------------------------------
tot 0.376 -0.181 0.000 0.194
magnetization (z)
# of ion s p d tot
------------------------------------------
1 0.000 0.001 0.000 0.001
2 -0.023 -0.140 0.000 -0.163
3 0.000 0.001 0.000 0.001
4 -0.000 -0.025 0.000 -0.025
5 -0.000 -0.001 0.000 -0.001
6 -0.000 -0.009 0.000 -0.009
7 -0.000 -0.002 0.000 -0.002
8 -0.000 0.000 0.000 0.000
9 -0.000 -0.009 0.000 -0.009
10 -0.000 -0.000 0.000 -0.000
11 0.181 0.003 0.000 0.184
12 0.217 0.001 0.000 0.218
--------------------------------------------------
tot 0.374 -0.180 0.000 0.195
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.3853743E+01 (-0.7452832E+00)
number of electron 62.9999968 magnetization 0.6037302 0.6021351 0.6015786
augmentation part 9.1172473 magnetization 0.0088163 0.0100877 0.0088148
Broyden mixing:
rms(total) = 0.81934E-01 rms(broyden)= 0.55292E-01
rms(prec ) = 0.67046E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6366
2.1501 1.3887 1.3887 0.3073 0.8114 0.8114 0.8355 0.6494 0.4537 0.4537
0.2578 0.0393 0.0007 0.0007 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1526.78159680
-Hartree energ DENC = -5980.01726347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.30412459
PAW double counting = 5587.06318287 -5624.54208888
entropy T*S EENTRO = 0.00581106
eigenvalues EBANDS = -980.86464386
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.94931145 eV
energy without entropy = -54.95512251 energy(sigma->0) = -54.95124847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.3126001E+00 (-0.3880054E-01)
number of electron 62.9999968 magnetization 0.6029978 0.6022728 0.6019005
augmentation part 9.1164508 magnetization 0.0079094 0.0068237 0.0070991
Broyden mixing:
rms(total) = 0.53005E-01 rms(broyden)= 0.51564E-01
rms(prec ) = 0.67378E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6367
2.1511 1.3967 1.3967 0.9928 0.9928 0.3074 0.6974 0.6398 0.4884 0.4884
0.2974 0.2974 0.0393 0.0007 0.0007 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1526.78159680
-Hartree energ DENC = -5979.82524909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.15166192
PAW double counting = 5586.80223065 -5624.29635754
entropy T*S EENTRO = 0.00580189
eigenvalues EBANDS = -981.20156564
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.26191156 eV
energy without entropy = -55.26771345 energy(sigma->0) = -55.26384553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) : 0.1742111E+00 (-0.5701599E-02)
number of electron 62.9999968 magnetization 0.6017568 0.6004405 0.6016278
augmentation part 9.1164046 magnetization 0.0045694 0.0059105 0.0059115
Broyden mixing:
rms(total) = 0.51114E-01 rms(broyden)= 0.51052E-01
rms(prec ) = 0.67723E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6503
2.1643 1.4198 1.4198 1.0028 1.0028 0.3074 0.6144 0.6144 0.7331 0.6256
0.4074 0.4074 0.2955 0.0393 0.0007 0.0007 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1526.78159680
-Hartree energ DENC = -5979.99642182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.30081080
PAW double counting = 5585.35487024 -5622.85199229
entropy T*S EENTRO = 0.00580217
eigenvalues EBANDS = -981.00233581
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.08770047 eV
energy without entropy = -55.09350264 energy(sigma->0) = -55.08963453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) : 0.3563014E+00 (-0.8013470E-02)
number of electron 62.9999968 magnetization 0.6000555 0.6008631 0.6012076
augmentation part 9.1169769 magnetization 0.0046465 0.0013574 0.0053801
Broyden mixing:
rms(total) = 0.55909E-01 rms(broyden)= 0.55903E-01
rms(prec ) = 0.71688E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6685
2.1789 1.4712 1.4712 0.9775 0.9775 0.8007 0.8007 0.3074 0.7991 0.6261
0.4815 0.4815 0.3096 0.3096 0.0393 0.0007 0.0007 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1526.78159680
-Hartree energ DENC = -5979.87628804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.57865798
PAW double counting = 5584.18953658 -5621.67102936
entropy T*S EENTRO = 0.00580088
eigenvalues EBANDS = -981.05964339
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.73139910 eV
energy without entropy = -54.73719998 energy(sigma->0) = -54.73333273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) : 0.3702189E+00 (-0.6992347E-02)
number of electron 62.9999968 magnetization 0.6006395 0.6007806 0.6024107
augmentation part 9.1170809 magnetization 0.0007435 0.0053253 0.0040465
Broyden mixing:
rms(total) = 0.64034E-01 rms(broyden)= 0.64030E-01
rms(prec ) = 0.79485E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7001
2.1683 1.7709 1.7709 1.0070 1.0070 0.8971 0.8971 0.3074 0.7480 0.6268
0.5433 0.5433 0.3389 0.3389 0.2960 0.0393 0.0007 0.0007 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1526.78159680
-Hartree energ DENC = -5979.88146829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.88329101
PAW double counting = 5583.08836248 -5620.55597835
entropy T*S EENTRO = 0.00579964
eigenvalues EBANDS = -981.00275294
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.36118020 eV
energy without entropy = -54.36697984 energy(sigma->0) = -54.36311342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 0.807 1.543 0.000 2.350
2 0.832 1.604 0.000 2.437
3 0.807 1.540 0.000 2.347
4 1.782 4.365 0.000 6.147
5 1.787 4.389 0.000 6.177
6 1.786 4.379 0.000 6.166
7 1.787 4.388 0.000 6.175
8 1.787 4.389 0.000 6.176
9 1.787 4.380 0.000 6.167
10 1.787 4.390 0.000 6.177
11 0.341 0.007 0.000 0.348
12 0.380 0.002 0.000 0.382
--------------------------------------------------
tot 15.672 35.377 0.000 51.049
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.001 0.001 0.000 0.001
2 -0.027 -0.160 0.000 -0.187
3 0.001 0.000 0.000 0.001
4 -0.000 -0.029 0.000 -0.029
5 -0.000 -0.001 0.000 -0.001
6 -0.000 -0.010 0.000 -0.010
7 -0.000 -0.003 0.000 -0.003
8 0.000 -0.001 0.000 -0.001
9 -0.000 -0.010 0.000 -0.010
10 -0.000 -0.001 0.000 -0.001
11 0.192 0.003 0.000 0.195
12 0.220 0.001 0.000 0.221
--------------------------------------------------
tot 0.385 -0.209 0.000 0.176
magnetization (y)
# of ion s p d tot
------------------------------------------
1 0.001 0.001 0.000 0.001
2 -0.027 -0.160 0.000 -0.187
3 0.001 0.001 0.000 0.001
4 -0.000 -0.028 0.000 -0.028
5 -0.000 -0.001 0.000 -0.001
6 -0.000 -0.010 0.000 -0.010
7 -0.000 -0.002 0.000 -0.003
8 0.000 -0.001 0.000 -0.001
9 -0.000 -0.010 0.000 -0.010
10 -0.000 -0.001 0.000 -0.001
11 0.192 0.003 0.000 0.195
12 0.219 0.001 0.000 0.221
--------------------------------------------------
tot 0.385 -0.207 0.000 0.178
magnetization (z)
# of ion s p d tot
------------------------------------------
1 0.001 0.001 0.000 0.001
2 -0.027 -0.160 0.000 -0.186
3 0.001 0.001 0.000 0.001
4 -0.000 -0.028 0.000 -0.029
5 -0.000 -0.001 0.000 -0.001
6 -0.000 -0.010 0.000 -0.010
7 -0.000 -0.002 0.000 -0.003
8 0.000 -0.001 0.000 -0.001
9 -0.000 -0.010 0.000 -0.010
10 -0.000 -0.000 0.000 -0.000
11 0.191 0.003 0.000 0.194
12 0.219 0.001 0.000 0.220
--------------------------------------------------
tot 0.384 -0.208 0.000 0.176
eigenvalue-minimisations : 1464
total energy-change (2. order) : 0.5028715E+00 (-0.9992828E-02)
number of electron 62.9999968 magnetization 0.6022270 0.6034351 0.6036519
augmentation part 9.1166442 magnetization 0.0036459 0.0020520 0.0065034
Broyden mixing:
rms(total) = 0.77768E-01 rms(broyden)= 0.77765E-01
rms(prec ) = 0.93542E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7235
2.1475 2.0572 2.0572 1.0294 1.0294 0.9345 0.9345 0.3074 0.7215 0.5793
0.5793 0.6219 0.4119 0.4119 0.3027 0.3027 0.0393 0.0007 0.0007 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1526.78159680
-Hartree energ DENC = -5980.09346577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 311.31181241
PAW double counting = 5581.76230816 -5619.21638242
entropy T*S EENTRO = 0.00579889
eigenvalues EBANDS = -980.72994620
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -53.85830869 eV
energy without entropy = -53.86410758 energy(sigma->0) = -53.86024166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) : 0.4898698E+00 (-0.5914647E-02)
number of electron 62.9999969 magnetization 0.6044365 0.6052130 0.6056117
augmentation part 9.1162947 magnetization 0.0039865 0.0064949 0.0048712
Broyden mixing:
rms(total) = 0.92366E-01 rms(broyden)= 0.92363E-01
rms(prec ) = 0.10939E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7689
2.4110 2.4110 2.1289 1.0665 1.0665 1.0629 1.0629 0.3074 0.7549 0.6173
0.6173 0.6486 0.5007 0.5007 0.3289 0.3289 0.2917 0.0393 0.0007 0.0007
0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1526.78159680
-Hartree energ DENC = -5980.33741356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 311.72983280
PAW double counting = 5581.75713323 -5619.18400634
entropy T*S EENTRO = 0.00579867
eigenvalues EBANDS = -980.44134994
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -53.36843890 eV
energy without entropy = -53.37423756 energy(sigma->0) = -53.37037179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) : 0.4172631E+00 (-0.2856828E-02)
number of electron 62.9999969 magnetization 0.6066914 0.6070875 0.6063961
augmentation part 9.1162135 magnetization 0.0052803 0.0053987 0.0078184
Broyden mixing:
rms(total) = 0.10539E+00 rms(broyden)= 0.10539E+00
rms(prec ) = 0.12416E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7907
2.6623 2.6623 2.1213 1.1525 1.1525 1.1075 1.1075 0.3074 0.7585 0.6199
0.6199 0.6595 0.5631 0.5631 0.3529 0.3529 0.2954 0.2954 0.0393 0.0007
0.0007 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1526.78159680
-Hartree energ DENC = -5980.51750723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 312.08467885
PAW double counting = 5582.65295599 -5620.04610655
entropy T*S EENTRO = 0.00579859
eigenvalues EBANDS = -980.23256174
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -52.95117584 eV
energy without entropy = -52.95697443 energy(sigma->0) = -52.95310871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) : 0.4382425E+00 (-0.2689067E-02)
number of electron 62.9999969 magnetization 0.6086622 0.6084534 0.6079443
augmentation part 9.1160370 magnetization 0.0076699 0.0080926 0.0060098
Broyden mixing:
rms(total) = 0.12072E+00 rms(broyden)= 0.12072E+00
rms(prec ) = 0.14200E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8151
2.9519 2.9519 2.1270 1.2879 1.2879 1.1240 1.1240 0.3074 0.7565 0.6637
0.6167 0.6167 0.6063 0.6063 0.3839 0.3839 0.3129 0.3129 0.2846 0.0393
0.0007 0.0007 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1526.78159680
-Hartree energ DENC = -5980.79415790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 312.46746299
PAW double counting = 5583.67573971 -5621.03730689
entropy T*S EENTRO = 0.00579854
eigenvalues EBANDS = -979.93203607
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -52.51293338 eV
energy without entropy = -52.51873192 energy(sigma->0) = -52.51486623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) : 0.4138135E+00 (-0.1860897E-02)
number of electron 62.9999969 magnetization 0.6100498 0.6094653 0.6087351
augmentation part 9.1159001 magnetization 0.0074369 0.0075159 0.0086943
Broyden mixing:
rms(total) = 0.13529E+00 rms(broyden)= 0.13529E+00
rms(prec ) = 0.15923E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8283
3.1907 3.1907 2.1367 1.3884 1.3884 1.1097 1.1097 0.3074 0.6807 0.6807
0.7487 0.6650 0.5791 0.5791 0.4400 0.4400 0.3272 0.3272 0.2919 0.2569
0.0393 0.0004 0.0007 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1526.78159680
-Hartree energ DENC = -5981.08749283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 312.83002937
PAW double counting = 5584.91242979 -5622.24321806
entropy T*S EENTRO = 0.00579851
eigenvalues EBANDS = -979.61823290
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -52.09911988 eV
energy without entropy = -52.10491839 energy(sigma->0) = -52.10105271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 0.807 1.543 0.000 2.350
2 0.832 1.599 0.000 2.431
3 0.807 1.540 0.000 2.347
4 1.782 4.364 0.000 6.145
5 1.787 4.390 0.000 6.177
6 1.786 4.378 0.000 6.165
7 1.787 4.389 0.000 6.176
8 1.787 4.389 0.000 6.176
9 1.787 4.379 0.000 6.166
10 1.787 4.390 0.000 6.178
11 0.353 0.006 0.000 0.359
12 0.383 0.002 0.000 0.385
--------------------------------------------------
tot 15.685 35.370 0.000 51.055
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.001 0.001 0.000 0.002
2 -0.031 -0.174 0.000 -0.205
3 0.001 0.001 0.000 0.002
4 -0.000 -0.029 0.000 -0.030
5 -0.000 -0.002 0.000 -0.002
6 -0.000 -0.011 0.000 -0.012
7 -0.000 -0.003 0.000 -0.003
8 0.000 -0.001 0.000 -0.001
9 -0.000 -0.011 0.000 -0.011
10 -0.000 -0.001 0.000 -0.001
11 0.200 0.003 0.000 0.203
12 0.221 0.001 0.000 0.223
--------------------------------------------------
tot 0.391 -0.226 0.000 0.165
magnetization (y)
# of ion s p d tot
------------------------------------------
1 0.001 0.001 0.000 0.002
2 -0.031 -0.175 0.000 -0.206
3 0.001 0.001 0.000 0.002
4 -0.000 -0.029 0.000 -0.030
5 -0.000 -0.002 0.000 -0.002
6 -0.000 -0.011 0.000 -0.012
7 -0.000 -0.003 0.000 -0.003
8 0.000 -0.001 0.000 -0.001
9 -0.000 -0.011 0.000 -0.011
10 -0.000 -0.001 0.000 -0.001
11 0.200 0.003 0.000 0.203
12 0.221 0.001 0.000 0.222
--------------------------------------------------
tot 0.391 -0.226 0.000 0.165
magnetization (z)
# of ion s p d tot
------------------------------------------
1 0.001 0.001 0.000 0.002
2 -0.031 -0.175 0.000 -0.205
3 0.001 0.001 0.000 0.002
4 -0.000 -0.029 0.000 -0.030
5 -0.000 -0.002 0.000 -0.002
6 -0.000 -0.011 0.000 -0.012
7 -0.000 -0.003 0.000 -0.003
8 0.000 -0.001 0.000 -0.001
9 -0.000 -0.010 0.000 -0.011
10 -0.000 -0.001 0.000 -0.001
11 0.200 0.003 0.000 0.203
12 0.221 0.001 0.000 0.222
--------------------------------------------------
tot 0.391 -0.226 0.000 0.165
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2162613E+00 (-0.3702872E-03)
number of electron 62.9999969 magnetization 0.6096067 0.6090038 0.6082550
augmentation part 9.1158028 magnetization 0.0073946 0.0068023 0.0072225
Broyden mixing:
rms(total) = 0.14337E+00 rms(broyden)= 0.14337E+00
rms(prec ) = 0.16899E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7981
3.2018 3.2018 2.1372 1.3903 1.3903 1.1095 1.1095 0.3074 0.6846 0.6846
0.7487 0.6650 0.5766 0.5766 0.4404 0.4404 0.3273 0.3273 0.2916 0.2556
0.0448 0.0393 0.0007 0.0007 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1526.78159680
-Hartree energ DENC = -5981.26250631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 313.02708942
PAW double counting = 5585.60093773 -5622.91507022
entropy T*S EENTRO = 0.00579850
eigenvalues EBANDS = -979.44067400
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -51.88285862 eV
energy without entropy = -51.88865712 energy(sigma->0) = -51.88479145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.1092453E+00 (-0.7926146E-04)
number of electron 62.9999969 magnetization 0.6055011 0.6053227 0.6052766
augmentation part 9.1159156 magnetization 0.0038161 0.0032524 0.0037532
Broyden mixing:
rms(total) = 0.13920E+00 rms(broyden)= 0.13920E+00
rms(prec ) = 0.16425E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8189
3.1908 3.1908 2.1272 0.9886 1.3866 1.3866 1.1215 1.1215 0.3074 0.7574
0.7090 0.7090 0.6585 0.5899 0.5899 0.4673 0.4673 0.3339 0.3339 0.2916
0.2754 0.2472 0.0393 0.0007 0.0007 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1526.78159680
-Hartree energ DENC = -5981.18126859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 312.92802148
PAW double counting = 5585.38553610 -5622.70686948
entropy T*S EENTRO = 0.00579851
eigenvalues EBANDS = -979.52488814
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -51.99210388 eV
energy without entropy = -51.99790239 energy(sigma->0) = -51.99403672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) :-0.4984416E+00 (-0.9751803E-03)
number of electron 62.9999969 magnetization 0.5938244 0.5946312 0.5969222
augmentation part 9.1161093 magnetization -0.0068927 -0.0065223 -0.0054708
Broyden mixing:
rms(total) = 0.12168E+00 rms(broyden)= 0.12168E+00
rms(prec ) = 0.14313E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9058
3.3708 3.2328 3.2328 2.1061 1.3870 1.3870 1.1667 1.1667 0.3074 0.7520
0.7520 0.7826 0.5972 0.5972 0.6530 0.5103 0.5103 0.3670 0.3670 0.3114
0.3114 0.2846 0.2636 0.0393 0.0007 0.0007 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1526.78159680
-Hartree energ DENC = -5980.76743371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 312.47764768
PAW double counting = 5583.99033471 -5621.34890240
entropy T*S EENTRO = 0.00579853
eigenvalues EBANDS = -979.94955650
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -52.49054543 eV
energy without entropy = -52.49634396 energy(sigma->0) = -52.49247828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) :-0.1518215E+01 (-0.1762731E-01)
number of electron 62.9999969 magnetization 0.5862393 0.5878764 0.5916381
augmentation part 9.1165684 magnetization -0.0118755 -0.0117057 -0.0112210
Broyden mixing:
rms(total) = 0.74660E-01 rms(broyden)= 0.74653E-01
rms(prec ) = 0.86772E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0089
6.7616 3.0877 3.0877 2.1153 1.2923 1.2923 1.3080 1.3080 0.3074 0.8170
0.7096 0.7096 0.6542 0.5974 0.5974 0.5852 0.5852 0.4426 0.4426 0.3338
0.3338 0.3057 0.2793 0.2539 0.0393 0.0007 0.0007 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1526.78159680
-Hartree energ DENC = -5979.55532399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 311.14097511
PAW double counting = 5582.78613438 -5620.24499594
entropy T*S EENTRO = 0.00579875
eigenvalues EBANDS = -981.24291452
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.00875997 eV
energy without entropy = -54.01455872 energy(sigma->0) = -54.01069289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.1145643E+01 (-0.3494094E-01)
number of electron 62.9999968 magnetization 0.5860795 0.5877402 0.5915069
augmentation part 9.1164578 magnetization -0.0109365 -0.0104435 -0.0084450
Broyden mixing:
rms(total) = 0.47365E-01 rms(broyden)= 0.47346E-01
rms(prec ) = 0.54652E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0063
7.6738 2.9617 2.9617 2.1426 1.3725 1.3725 1.2238 1.2238 0.3074 0.8248
0.6510 0.6510 0.6553 0.6463 0.6463 0.5824 0.5824 0.4510 0.4510 0.3350
0.3350 0.3041 0.2779 0.2539 0.2539 0.0393 0.0007 0.0007 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1526.78159680
-Hartree energ DENC = -5978.67016232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.18703742
PAW double counting = 5579.84548739 -5617.37091064
entropy T*S EENTRO = 0.00579955
eigenvalues EBANDS = -982.25322072
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.15440308 eV
energy without entropy = -55.16020263 energy(sigma->0) = -55.15633626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 0.807 1.543 0.000 2.350
2 0.833 1.607 0.000 2.440
3 0.807 1.540 0.000 2.347
4 1.782 4.367 0.000 6.150
5 1.787 4.389 0.000 6.176
6 1.787 4.380 0.000 6.167
7 1.787 4.387 0.000 6.174
8 1.787 4.387 0.000 6.174
9 1.787 4.381 0.000 6.168
10 1.787 4.389 0.000 6.176
11 0.335 0.007 0.000 0.343
12 0.378 0.002 0.000 0.381
--------------------------------------------------
tot 15.665 35.380 0.000 51.045
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.001 0.001 0.000 0.001
2 -0.025 -0.152 0.000 -0.177
3 0.001 0.000 0.000 0.001
4 -0.000 -0.028 0.000 -0.029
5 -0.000 -0.001 0.000 -0.001
6 -0.000 -0.010 0.000 -0.010
7 -0.000 -0.002 0.000 -0.002
8 0.000 -0.001 0.000 -0.001
9 -0.000 -0.009 0.000 -0.010
10 -0.000 -0.001 0.000 -0.001
11 0.186 0.002 0.000 0.188
12 0.218 0.001 0.000 0.220
--------------------------------------------------
tot 0.379 -0.199 0.000 0.180
magnetization (y)
# of ion s p d tot
------------------------------------------
1 0.001 0.001 0.000 0.001
2 -0.025 -0.152 0.000 -0.178
3 0.001 0.001 0.000 0.001
4 -0.000 -0.028 0.000 -0.028
5 -0.000 -0.001 0.000 -0.001
6 -0.000 -0.010 0.000 -0.010
7 -0.000 -0.002 0.000 -0.002
8 0.000 -0.001 0.000 -0.001
9 -0.000 -0.009 0.000 -0.009
10 -0.000 -0.001 0.000 -0.001
11 0.186 0.002 0.000 0.188
12 0.218 0.001 0.000 0.220
--------------------------------------------------
tot 0.379 -0.199 0.000 0.180
magnetization (z)
# of ion s p d tot
------------------------------------------
1 0.001 0.001 0.000 0.001
2 -0.025 -0.150 0.000 -0.175
3 0.001 0.000 0.000 0.001
4 -0.000 -0.028 0.000 -0.028
5 -0.000 -0.001 0.000 -0.001
6 -0.000 -0.010 0.000 -0.010
7 -0.000 -0.002 0.000 -0.002
8 0.000 -0.001 0.000 -0.001
9 -0.000 -0.009 0.000 -0.009
10 -0.000 -0.001 0.000 -0.001
11 0.185 0.002 0.000 0.188
12 0.218 0.001 0.000 0.220
--------------------------------------------------
tot 0.379 -0.196 0.000 0.183
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.3368402E-01 (-0.1350660E-02)
number of electron 62.9999968 magnetization 0.5855958 0.5873083 0.5912344
augmentation part 9.1160195 magnetization -0.0109573 -0.0103967 -0.0083935
Broyden mixing:
rms(total) = 0.48326E-01 rms(broyden)= 0.48321E-01
rms(prec ) = 0.55757E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9841
8.0801 2.9605 2.9605 2.1733 1.4483 1.4483 1.1825 1.1825 0.3074 0.8436
0.6675 0.6675 0.6668 0.5861 0.5861 0.4766 0.4766 0.4313 0.4313 0.3386
0.3386 0.3137 0.2867 0.2431 0.1917 0.1917 0.0393 0.0007 0.0007 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1526.78159680
-Hartree energ DENC = -5978.64303971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.16125884
PAW double counting = 5579.83803942 -5617.36520987
entropy T*S EENTRO = 0.00579965
eigenvalues EBANDS = -982.28650168
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.18808710 eV
energy without entropy = -55.19388675 energy(sigma->0) = -55.19002032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.9409388E-01 (-0.5827970E-03)
number of electron 62.9999968 magnetization 0.5847440 0.5867112 0.5901909
augmentation part 9.1159594 magnetization -0.0118621 -0.0106999 -0.0091445
Broyden mixing:
rms(total) = 0.46852E-01 rms(broyden)= 0.46852E-01
rms(prec ) = 0.54125E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9721
7.9540 3.0110 3.0110 2.1725 1.4359 1.4359 1.1960 1.1960 0.3074 0.8493
0.5756 0.5756 0.6383 0.6383 0.6643 0.5855 0.5855 0.4895 0.4895 0.1193
0.3673 0.3673 0.3177 0.2849 0.2849 0.2976 0.2454 0.0393 0.0007 0.0007
0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1526.78159680
-Hartree energ DENC = -5978.57053466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.08786418
PAW double counting = 5579.77533295 -5617.30751799
entropy T*S EENTRO = 0.00579991
eigenvalues EBANDS = -982.37469160
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.28218098 eV
energy without entropy = -55.28798088 energy(sigma->0) = -55.28411428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) : 0.6494883E-01 (-0.5685099E-03)
number of electron 62.9999968 magnetization 0.5832390 0.5853084 0.5879769
augmentation part 9.1156104 magnetization -0.0140241 -0.0124508 -0.0108350
Broyden mixing:
rms(total) = 0.49265E-01 rms(broyden)= 0.49265E-01
rms(prec ) = 0.56668E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9764
7.9151 3.0859 3.0859 2.1911 1.4422 1.4422 1.2226 1.2226 0.7761 0.7761
0.3074 0.8534 0.6311 0.6311 0.6745 0.5984 0.5984 0.5876 0.1676 0.4338
0.4338 0.3448 0.3448 0.3243 0.3243 0.2789 0.2543 0.2543 0.0393 0.0007
0.0007 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1526.78159680
-Hartree energ DENC = -5978.69539271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.13901153
PAW double counting = 5580.24050258 -5617.76744250
entropy T*S EENTRO = 0.00579978
eigenvalues EBANDS = -982.24127708
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.21723215 eV
energy without entropy = -55.22303193 energy(sigma->0) = -55.21916541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.3142401E-01 (-0.4902801E-03)
number of electron 62.9999968 magnetization 0.5820960 0.5847569 0.5862914
augmentation part 9.1150450 magnetization -0.0138004 -0.0133194 -0.0135334
Broyden mixing:
rms(total) = 0.50919E-01 rms(broyden)= 0.50919E-01
rms(prec ) = 0.58772E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9722
7.6999 3.1604 3.1604 2.2122 1.4166 1.4166 1.2480 1.2480 1.0046 1.0046
0.3074 0.8545 0.6086 0.6086 0.6271 0.6271 0.6750 0.1759 0.5040 0.5040
0.4504 0.4504 0.3382 0.3382 0.3076 0.2891 0.2780 0.2780 0.2490 0.0393
0.0007 0.0007 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1526.78159680
-Hartree energ DENC = -5978.78104827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.12248810
PAW double counting = 5581.15314865 -5618.67714842
entropy T*S EENTRO = 0.00580004
eigenvalues EBANDS = -982.17346250
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.24865616 eV
energy without entropy = -55.25445621 energy(sigma->0) = -55.25058951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) : 0.5917028E-01 (-0.3844011E-03)
number of electron 62.9999968 magnetization 0.5816519 0.5845662 0.5846510
augmentation part 9.1144235 magnetization -0.0153926 -0.0133832 -0.0143780
Broyden mixing:
rms(total) = 0.55307E-01 rms(broyden)= 0.55307E-01
rms(prec ) = 0.63958E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9944
7.5443 3.3381 3.3381 2.2425 1.4364 1.4364 1.3811 1.3811 1.2519 1.2519
0.3074 0.8487 0.6931 0.6931 0.6033 0.6033 0.6808 0.5626 0.5626 0.5492
0.1776 0.4057 0.4057 0.3355 0.3355 0.2953 0.2953 0.2870 0.2699 0.2535
0.0393 0.0007 0.0007 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1526.78159680
-Hartree energ DENC = -5978.93343429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.18166756
PAW double counting = 5582.64259190 -5620.15435499
entropy T*S EENTRO = 0.00580005
eigenvalues EBANDS = -982.03332236
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.18948588 eV
energy without entropy = -55.19528594 energy(sigma->0) = -55.19141923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 0.807 1.543 0.000 2.350
2 0.832 1.605 0.000 2.437
3 0.806 1.540 0.000 2.347
4 1.782 4.367 0.000 6.149
5 1.787 4.388 0.000 6.175
6 1.786 4.380 0.000 6.167
7 1.787 4.386 0.000 6.173
8 1.787 4.386 0.000 6.174
9 1.787 4.381 0.000 6.168
10 1.787 4.388 0.000 6.175
11 0.336 0.007 0.000 0.343
12 0.379 0.002 0.000 0.381
--------------------------------------------------
tot 15.666 35.373 0.000 51.039
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.001 0.001 0.000 0.001
2 -0.025 -0.150 0.000 -0.176
3 0.001 0.001 0.000 0.001
4 -0.000 -0.028 0.000 -0.028
5 -0.000 -0.001 0.000 -0.001
6 -0.000 -0.010 0.000 -0.010
7 -0.000 -0.002 0.000 -0.002
8 0.000 -0.001 0.000 -0.001
9 -0.000 -0.009 0.000 -0.009
10 -0.000 -0.001 0.000 -0.001
11 0.184 0.002 0.000 0.186
12 0.219 0.001 0.000 0.220
--------------------------------------------------
tot 0.378 -0.197 0.000 0.180
magnetization (y)
# of ion s p d tot
------------------------------------------
1 0.001 0.001 0.000 0.001
2 -0.025 -0.152 0.000 -0.177
3 0.001 0.000 0.000 0.001
4 -0.000 -0.028 0.000 -0.029
5 -0.000 -0.001 0.000 -0.001
6 -0.000 -0.010 0.000 -0.010
7 -0.000 -0.002 0.000 -0.002
8 0.000 -0.001 0.000 -0.001
9 -0.000 -0.009 0.000 -0.010
10 -0.000 -0.001 0.000 -0.001
11 0.187 0.002 0.000 0.189
12 0.219 0.001 0.000 0.220
--------------------------------------------------
tot 0.380 -0.199 0.000 0.181
magnetization (z)
# of ion s p d tot
------------------------------------------
1 0.001 0.001 0.000 0.001
2 -0.026 -0.153 0.000 -0.179
3 0.001 0.000 0.000 0.001
4 -0.000 -0.028 0.000 -0.029
5 -0.000 -0.001 0.000 -0.001
6 -0.000 -0.010 0.000 -0.010
7 -0.000 -0.002 0.000 -0.002
8 0.000 -0.001 0.000 -0.001
9 -0.000 -0.009 0.000 -0.009
10 -0.000 -0.001 0.000 -0.001
11 0.188 0.002 0.000 0.191
12 0.219 0.001 0.000 0.220
--------------------------------------------------
tot 0.381 -0.201 0.000 0.181
eigenvalue-minimisations : 1456
total energy-change (2. order) : 0.1152530E+00 (-0.7149459E-03)
number of electron 62.9999969 magnetization 0.5810624 0.5844681 0.5832379
augmentation part 9.1138035 magnetization -0.0150037 -0.0139354 -0.0166325
Broyden mixing:
rms(total) = 0.62738E-01 rms(broyden)= 0.62738E-01
rms(prec ) = 0.71893E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0382
7.6221 3.8054 3.8054 2.2994 1.8985 1.8985 1.2920 1.2920 1.2883 1.2883
0.3074 0.7703 0.7703 0.8251 0.6143 0.6143 0.7040 0.5776 0.5776 0.5985
0.1777 0.4292 0.4292 0.3425 0.3425 0.3138 0.3138 0.2850 0.2850 0.2769
0.2495 0.0393 0.0007 0.0007 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1526.78159680
-Hartree energ DENC = -5979.13928694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.27933714
PAW double counting = 5584.72725771 -5622.22667033
entropy T*S EENTRO = 0.00579990
eigenvalues EBANDS = -981.82223657
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.07423285 eV
energy without entropy = -55.08003275 energy(sigma->0) = -55.07616615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) : 0.5562397E-01 (-0.4688318E-03)
number of electron 62.9999969 magnetization 0.5817244 0.5853096 0.5833458
augmentation part 9.1127853 magnetization -0.0143178 -0.0131799 -0.0171146
Broyden mixing:
rms(total) = 0.70909E-01 rms(broyden)= 0.70909E-01
rms(prec ) = 0.81343E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0606
7.4238 4.3461 4.3461 2.3236 2.1134 2.1134 1.3272 1.3272 1.2142 1.2142
0.3074 0.8052 0.8052 0.8097 0.7190 0.6155 0.6155 0.6090 0.6090 0.5661
0.1777 0.4621 0.4621 0.3870 0.3870 0.3340 0.3340 0.2988 0.2806 0.2806
0.2727 0.2526 0.0393 0.0007 0.0007 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1526.78159680
-Hartree energ DENC = -5979.38242979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.35069098
PAW double counting = 5585.54254531 -5623.02553751
entropy T*S EENTRO = 0.00579975
eigenvalues EBANDS = -981.61124386
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.01860888 eV
energy without entropy = -55.02440863 energy(sigma->0) = -55.02054213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) : 0.1807541E+00 (-0.8046563E-03)
number of electron 62.9999969 magnetization 0.5827364 0.5863638 0.5839653
augmentation part 9.1120609 magnetization -0.0132175 -0.0127048 -0.0170421
Broyden mixing:
rms(total) = 0.80454E-01 rms(broyden)= 0.80453E-01
rms(prec ) = 0.91732E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0877
7.2433 4.9033 4.9033 2.3339 2.3339 2.3006 1.3556 1.3556 1.1892 1.1892
0.8955 0.8955 0.3074 0.7791 0.7791 0.6128 0.6128 0.5912 0.5912 0.5782
0.5412 0.5412 0.1777 0.4089 0.4089 0.3349 0.3349 0.2955 0.2955 0.2962
0.2962 0.2717 0.2505 0.0393 0.0007 0.0007 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1526.78159680
-Hartree energ DENC = -5979.67327046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.51563449
PAW double counting = 5586.40381303 -5623.87034891
entropy T*S EENTRO = 0.00579946
eigenvalues EBANDS = -981.32104866
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.83785482 eV
energy without entropy = -54.84365429 energy(sigma->0) = -54.83978798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.2267973E+00 (-0.1567127E-02)
number of electron 62.9999969 magnetization 0.5834614 0.5870611 0.5845438
augmentation part 9.1115822 magnetization -0.0125404 -0.0123973 -0.0173586
Broyden mixing:
rms(total) = 0.89736E-01 rms(broyden)= 0.89735E-01
rms(prec ) = 0.10175E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1148
7.0867 5.4592 5.4592 2.5501 2.5501 2.2351 1.3675 1.3675 1.2212 1.2212
0.9633 0.9633 0.3074 0.8132 0.7519 0.6148 0.6148 0.5994 0.5994 0.6136
0.6136 0.5795 0.1777 0.4267 0.4267 0.3487 0.3487 0.3278 0.3278 0.3014
0.2792 0.2792 0.2734 0.2519 0.0393 0.0007 0.0007 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1526.78159680
-Hartree energ DENC = -5979.98174868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.71648031
PAW double counting = 5586.88479439 -5624.33499547
entropy T*S EENTRO = 0.00579919
eigenvalues EBANDS = -981.00295349
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.61105750 eV
energy without entropy = -54.61685669 energy(sigma->0) = -54.61299057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.1586945E+00 (-0.6511742E-03)
number of electron 62.9999969 magnetization 0.5835910 0.5871801 0.5846281
augmentation part 9.1112676 magnetization -0.0125100 -0.0126414 -0.0178356
Broyden mixing:
rms(total) = 0.95999E-01 rms(broyden)= 0.95998E-01
rms(prec ) = 0.10868E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1057
7.0196 5.6333 5.6333 2.5901 2.5901 2.2365 1.3605 1.3605 1.2418 1.2418
0.9776 0.9776 0.3074 0.8174 0.7410 0.6166 0.6166 0.6125 0.6125 0.6147
0.6147 0.1777 0.5733 0.4307 0.4307 0.0393 0.3722 0.3722 0.3304 0.3304
0.2779 0.2779 0.2961 0.2819 0.2653 0.2493 0.0007 0.0007 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1526.78159680
-Hartree energ DENC = -5980.20167775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.86093741
PAW double counting = 5587.17752193 -5624.61657790
entropy T*S EENTRO = 0.00579905
eigenvalues EBANDS = -980.77993196
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.45236297 eV
energy without entropy = -54.45816203 energy(sigma->0) = -54.45429599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 0.807 1.543 0.000 2.350
2 0.832 1.603 0.000 2.435
3 0.806 1.540 0.000 2.346
4 1.782 4.367 0.000 6.149
5 1.787 4.387 0.000 6.174
6 1.786 4.380 0.000 6.166
7 1.787 4.385 0.000 6.172
8 1.787 4.385 0.000 6.172
9 1.787 4.380 0.000 6.167
10 1.787 4.387 0.000 6.174
11 0.341 0.007 0.000 0.348
12 0.380 0.002 0.000 0.383
--------------------------------------------------
tot 15.671 35.365 0.000 51.037
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.001 0.001 0.000 0.002
2 -0.026 -0.154 0.000 -0.180
3 0.001 0.001 0.000 0.001
4 -0.000 -0.028 0.000 -0.028
5 -0.000 -0.001 0.000 -0.001
6 -0.000 -0.010 0.000 -0.010
7 -0.000 -0.002 0.000 -0.002
8 0.000 -0.001 0.000 -0.001
9 -0.000 -0.009 0.000 -0.010
10 -0.000 -0.001 0.000 -0.001
11 0.184 0.003 0.000 0.187
12 0.220 0.001 0.000 0.221
--------------------------------------------------
tot 0.378 -0.201 0.000 0.177
magnetization (y)
# of ion s p d tot
------------------------------------------
1 0.001 0.001 0.000 0.002
2 -0.027 -0.159 0.000 -0.186
3 0.001 0.000 0.000 0.001
4 -0.000 -0.029 0.000 -0.029
5 -0.000 -0.001 0.000 -0.001
6 -0.000 -0.011 0.000 -0.011
7 -0.000 -0.002 0.000 -0.002
8 0.000 -0.001 0.000 -0.001
9 -0.000 -0.010 0.000 -0.010
10 -0.000 -0.001 0.000 -0.001
11 0.191 0.003 0.000 0.194
12 0.219 0.001 0.000 0.221
--------------------------------------------------
tot 0.384 -0.208 0.000 0.176
magnetization (z)
# of ion s p d tot
------------------------------------------
1 0.001 0.001 0.000 0.002
2 -0.028 -0.164 0.000 -0.192
3 0.001 0.001 0.000 0.001
4 -0.000 -0.029 0.000 -0.030
5 -0.000 -0.001 0.000 -0.001
6 -0.000 -0.011 0.000 -0.011
7 -0.000 -0.002 0.000 -0.003
8 0.000 -0.001 0.000 -0.001
9 -0.000 -0.010 0.000 -0.010
10 -0.000 -0.001 0.000 -0.001
11 0.196 0.003 0.000 0.199
12 0.219 0.001 0.000 0.221
--------------------------------------------------
tot 0.388 -0.214 0.000 0.174
eigenvalue-minimisations : 1720
total energy-change (2. order) : 0.2892689E-01 (-0.6146703E-04)
number of electron 62.9999969 magnetization 0.5834510 0.5870789 0.5845813
augmentation part 9.1112666 magnetization -0.0127412 -0.0128277 -0.0179398
Broyden mixing:
rms(total) = 0.96472E-01 rms(broyden)= 0.96472E-01
rms(prec ) = 0.10925E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0801
7.0215 5.6390 5.6390 2.5919 2.5919 2.2330 1.3635 1.3635 1.2415 1.2415
0.9790 0.9790 0.3074 0.8150 0.7412 0.6162 0.6162 0.6154 0.6154 0.6152
0.6152 0.5731 0.1777 0.4319 0.4319 0.3734 0.3734 0.3310 0.3310 0.2963
0.2790 0.2790 0.2822 0.2658 0.2497 0.0467 0.0393 0.0007 0.0007 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1526.78159680
-Hartree energ DENC = -5980.23835457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.88649409
PAW double counting = 5587.24772671 -5624.68476666
entropy T*S EENTRO = 0.00579903
eigenvalues EBANDS = -980.74190092
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.42343608 eV
energy without entropy = -54.42923512 energy(sigma->0) = -54.42536909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.2584018E-01 (-0.3383846E-04)
number of electron 62.9999969 magnetization 0.5833676 0.5870467 0.5845924
augmentation part 9.1112692 magnetization -0.0127600 -0.0128537 -0.0179074
Broyden mixing:
rms(total) = 0.95749E-01 rms(broyden)= 0.95749E-01
rms(prec ) = 0.10841E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0808
7.0430 5.6872 5.6872 2.6137 2.6137 2.2188 1.3729 1.3729 1.2427 1.2427
0.9965 0.9965 0.5646 0.3074 0.8255 0.7306 0.6156 0.6156 0.6365 0.6365
0.6120 0.6120 0.5716 0.1777 0.4381 0.4381 0.3949 0.3949 0.3320 0.3320
0.2954 0.2954 0.2903 0.2903 0.2687 0.2544 0.2544 0.0393 0.0007 0.0007
0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1526.78159680
-Hartree energ DENC = -5980.21383559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.86424956
PAW double counting = 5587.22042754 -5624.65882038
entropy T*S EENTRO = 0.00579905
eigenvalues EBANDS = -980.76866268
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.44927626 eV
energy without entropy = -54.45507531 energy(sigma->0) = -54.45120928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) :-0.1291889E-01 (-0.1269901E-04)
number of electron 62.9999969 magnetization 0.5835412 0.5871759 0.5845932
augmentation part 9.1112424 magnetization -0.0125304 -0.0126812 -0.0179521
Broyden mixing:
rms(total) = 0.95651E-01 rms(broyden)= 0.95651E-01
rms(prec ) = 0.10824E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0692
7.0086 5.6615 5.6615 2.5956 2.5956 2.2307 1.3644 1.3644 1.2501 1.2501
0.9828 0.9828 0.3074 0.6263 0.6263 0.8204 0.7327 0.6140 0.6140 0.6426
0.6426 0.6066 0.6066 0.5771 0.1777 0.4440 0.4440 0.3958 0.3958 0.3347
0.3347 0.2975 0.2975 0.2918 0.2918 0.2762 0.2519 0.2660 0.0393 0.0007
0.0007 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1526.78159680
-Hartree energ DENC = -5980.20430026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.85322994
PAW double counting = 5587.26290768 -5624.70186750
entropy T*S EENTRO = 0.00579906
eigenvalues EBANDS = -980.77953032
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.46219515 eV
energy without entropy = -54.46799421 energy(sigma->0) = -54.46412817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) : 0.3453796E-01 (-0.4239315E-04)
number of electron 62.9999969 magnetization 0.5838882 0.5874914 0.5846212
augmentation part 9.1112120 magnetization -0.0122451 -0.0123999 -0.0179717
Broyden mixing:
rms(total) = 0.96931E-01 rms(broyden)= 0.96931E-01
rms(prec ) = 0.10969E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0940
6.9153 6.5807 5.0782 2.5587 2.5587 2.2398 1.3751 1.3751 1.3617 1.3617
1.2522 1.2522 0.9809 0.9809 0.3074 0.8185 0.7360 0.6580 0.6580 0.6102
0.6102 0.5930 0.5930 0.5803 0.1777 0.4860 0.4860 0.4138 0.4138 0.0393
0.3432 0.3432 0.3240 0.3240 0.2983 0.2810 0.2810 0.2786 0.2511 0.2643
0.0007 0.0007 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1526.78159680
-Hartree energ DENC = -5980.24660024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.88401540
PAW double counting = 5587.25661486 -5624.69327825
entropy T*S EENTRO = 0.00579903
eigenvalues EBANDS = -980.73577424
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.42765719 eV
energy without entropy = -54.43345622 energy(sigma->0) = -54.42959020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.8597676E-01 (-0.2134677E-03)
number of electron 62.9999969 magnetization 0.5838815 0.5874853 0.5846191
augmentation part 9.1110836 magnetization -0.0123841 -0.0126163 -0.0180817
Broyden mixing:
rms(total) = 0.10035E+00 rms(broyden)= 0.10035E+00
rms(prec ) = 0.11345E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0893
7.2299 6.8715 4.7630 2.5544 2.5544 2.2383 1.5800 1.5800 1.3553 1.3553
1.2561 1.2561 0.9821 0.9821 0.3074 0.8139 0.7406 0.6622 0.6622 0.6086
0.6086 0.5878 0.5878 0.5830 0.1777 0.4905 0.4905 0.4137 0.4137 0.0393
0.0007 0.0007 0.0004 0.3446 0.3446 0.3225 0.3225 0.2969 0.2780 0.2780
0.2786 0.2611 0.2501 0.2064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1526.78159680
-Hartree energ DENC = -5980.37092154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.96045107
PAW double counting = 5587.37018333 -5624.80061178
entropy T*S EENTRO = 0.00579897
eigenvalues EBANDS = -980.60814672
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.34168043 eV
energy without entropy = -54.34747940 energy(sigma->0) = -54.34361342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 0.807 1.543 0.000 2.350
2 0.832 1.603 0.000 2.435
3 0.806 1.540 0.000 2.346
4 1.782 4.367 0.000 6.149
5 1.787 4.387 0.000 6.174
6 1.786 4.380 0.000 6.166
7 1.787 4.385 0.000 6.172
8 1.787 4.385 0.000 6.172
9 1.787 4.380 0.000 6.167
10 1.787 4.387 0.000 6.174
11 0.342 0.007 0.000 0.348
12 0.381 0.002 0.000 0.383
--------------------------------------------------
tot 15.672 35.365 0.000 51.037
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.001 0.001 0.000 0.002
2 -0.026 -0.155 0.000 -0.181
3 0.001 0.001 0.000 0.001
4 -0.000 -0.028 0.000 -0.028
5 -0.000 -0.001 0.000 -0.001
6 -0.000 -0.010 0.000 -0.010
7 -0.000 -0.002 0.000 -0.003
8 0.000 -0.001 0.000 -0.001
9 -0.000 -0.009 0.000 -0.010
10 -0.000 -0.001 0.000 -0.001
11 0.184 0.003 0.000 0.187
12 0.220 0.001 0.000 0.221
--------------------------------------------------
tot 0.378 -0.202 0.000 0.176
magnetization (y)
# of ion s p d tot
------------------------------------------
1 0.001 0.001 0.000 0.002
2 -0.027 -0.160 0.000 -0.187
3 0.001 0.000 0.000 0.001
4 -0.000 -0.029 0.000 -0.029
5 -0.000 -0.001 0.000 -0.001
6 -0.000 -0.011 0.000 -0.011
7 -0.000 -0.002 0.000 -0.003
8 0.000 -0.001 0.000 -0.001
9 -0.000 -0.010 0.000 -0.010
10 -0.000 -0.001 0.000 -0.001
11 0.191 0.003 0.000 0.194
12 0.219 0.001 0.000 0.221
--------------------------------------------------
tot 0.384 -0.209 0.000 0.175
magnetization (z)
# of ion s p d tot
------------------------------------------
1 0.001 0.001 0.000 0.002
2 -0.028 -0.165 0.000 -0.193
3 0.001 0.001 0.000 0.001
4 -0.000 -0.029 0.000 -0.030
5 -0.000 -0.001 0.000 -0.001
6 -0.000 -0.011 0.000 -0.011
7 -0.000 -0.002 0.000 -0.003
8 0.000 -0.001 0.000 -0.001
9 -0.000 -0.010 0.000 -0.010
10 -0.000 -0.001 0.000 -0.001
11 0.197 0.003 0.000 0.199
12 0.219 0.001 0.000 0.221
--------------------------------------------------
tot 0.388 -0.215 0.000 0.173
eigenvalue-minimisations : 1576
total energy-change (2. order) :-0.1517405E-02 (-0.7806199E-05)
number of electron 62.9999969 magnetization 0.5837931 0.5874277 0.5846217
augmentation part 9.1111125 magnetization -0.0124859 -0.0126984 -0.0181121
Broyden mixing:
rms(total) = 0.99962E-01 rms(broyden)= 0.99962E-01
rms(prec ) = 0.11305E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9569
5.5797 5.5797 3.9354 2.5163 2.5163 1.5112 1.5112 1.3851 1.3851 0.5107
0.9934 0.9934 0.2524 0.8284 0.6975 0.6975 0.6112 0.6112 0.5473 0.5473
0.0297 0.0418 0.0007 0.0007 0.0004 0.4737 0.4737 0.4166 0.4166 0.2083
0.3507 0.3507 0.2659 0.2659 0.3278 0.3278 0.2611 0.2770 0.2770 0.3008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1526.78159680
-Hartree energ DENC = -5980.36880457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.95905551
PAW double counting = 5587.36773808 -5624.79827121
entropy T*S EENTRO = 0.00579897
eigenvalues EBANDS = -980.61028087
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.34319784 eV
energy without entropy = -54.34899681 energy(sigma->0) = -54.34513083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) :-0.2753028E-01 (-0.2170448E-04)
number of electron 62.9999969 magnetization 0.5839245 0.5875446 0.5847119
augmentation part 9.1112537 magnetization -0.0123572 -0.0125000 -0.0179138
Broyden mixing:
rms(total) = 0.98407E-01 rms(broyden)= 0.98407E-01
rms(prec ) = 0.11134E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9897
5.9264 5.4481 5.4481 2.4921 2.4921 1.5268 1.5268 1.3714 1.3714 0.4536
0.4536 0.9870 0.9870 0.8286 0.6966 0.6966 0.6220 0.6220 0.5215 0.5215
0.0418 0.0077 0.0007 0.0007 0.0004 0.4900 0.4900 0.4764 0.4764 0.1843
0.2624 0.2624 0.3979 0.3643 0.3643 0.3495 0.3081 0.2604 0.2843 0.2843
0.2766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1526.78159680
-Hartree energ DENC = -5980.30527656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.93212967
PAW double counting = 5587.41604754 -5624.84786192
entropy T*S EENTRO = 0.00579899
eigenvalues EBANDS = -980.67313208
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.37072812 eV
energy without entropy = -54.37652711 energy(sigma->0) = -54.37266112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) : 0.1950098E-01 (-0.1111794E-04)
number of electron 62.9999969 magnetization 0.5838874 0.5875185 0.5846675
augmentation part 9.1112233 magnetization -0.0124012 -0.0125603 -0.0179837
Broyden mixing:
rms(total) = 0.99171E-01 rms(broyden)= 0.99171E-01
rms(prec ) = 0.11222E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9800
5.9830 5.4579 5.4579 2.5102 2.5102 1.6079 1.6079 1.3816 1.3816 0.4704
0.4704 0.9912 0.9912 0.8112 0.7005 0.7005 0.6382 0.6382 0.5201 0.5201
0.0415 0.0420 0.0007 0.0007 0.0004 0.0874 0.4787 0.4787 0.4726 0.4726
0.4041 0.3715 0.3715 0.2823 0.2823 0.3432 0.2493 0.3084 0.2891 0.2891
0.2712 0.2712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1526.78159680
-Hartree energ DENC = -5980.32821792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.94937357
PAW double counting = 5587.48582239 -5624.91595414
entropy T*S EENTRO = 0.00579898
eigenvalues EBANDS = -980.64961626
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.35122714 eV
energy without entropy = -54.35702612 energy(sigma->0) = -54.35316013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 1256
total energy-change (2. order) : 0.5248212E-02 (-0.1952437E-05)
number of electron 62.9999969 magnetization 0.5839252 0.5875609 0.5847082
augmentation part 9.1111999 magnetization -0.0123480 -0.0125505 -0.0179843
Broyden mixing:
rms(total) = 0.99731E-01 rms(broyden)= 0.99731E-01
rms(prec ) = 0.11278E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9841
5.8983 5.6108 5.6108 2.5427 2.5427 1.6856 1.6856 1.4004 1.4004 0.5160
0.5160 1.0038 1.0038 0.7693 0.7083 0.7083 0.6534 0.6534 0.0565 0.5349
0.5349 0.0431 0.0007 0.0007 0.0004 0.4380 0.4380 0.0972 0.4524 0.4524
0.4762 0.4762 0.4068 0.2644 0.2644 0.3654 0.3466 0.3466 0.3069 0.2601
0.2840 0.2840 0.2748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1526.78159680
-Hartree energ DENC = -5980.34566466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.95514786
PAW double counting = 5587.48054851 -5624.91037679
entropy T*S EENTRO = 0.00579898
eigenvalues EBANDS = -980.63299906
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.34597893 eV
energy without entropy = -54.35177791 energy(sigma->0) = -54.34791192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 1456
total energy-change (2. order) : 0.9797135E-02 (-0.2774634E-05)
number of electron 62.9999969 magnetization 0.5839387 0.5875651 0.5846853
augmentation part 9.1111796 magnetization -0.0123585 -0.0125542 -0.0180196
Broyden mixing:
rms(total) = 0.10021E+00 rms(broyden)= 0.10021E+00
rms(prec ) = 0.11331E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0005
6.3868 5.6832 5.6832 2.5724 2.5724 1.7511 1.7511 1.4006 1.4006 0.4961
0.4961 1.0383 1.0383 0.7472 0.7472 0.7850 0.6762 0.6762 0.6338 0.6338
0.5222 0.5222 0.0437 0.0013 0.0005 0.0005 0.0004 0.4660 0.4660 0.4910
0.4910 0.1482 0.4066 0.2633 0.2633 0.3745 0.3424 0.3424 0.2611 0.2963
0.2963 0.2978 0.2782 0.2782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1526.78159680
-Hartree energ DENC = -5980.35894862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.96427757
PAW double counting = 5587.51778000 -5624.94684305
entropy T*S EENTRO = 0.00579897
eigenvalues EBANDS = -980.61981290
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.33618179 eV
energy without entropy = -54.34198077 energy(sigma->0) = -54.33811478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 0.807 1.543 0.000 2.350
2 0.832 1.603 0.000 2.435
3 0.806 1.540 0.000 2.346
4 1.782 4.367 0.000 6.149
5 1.787 4.387 0.000 6.174
6 1.786 4.380 0.000 6.166
7 1.787 4.385 0.000 6.172
8 1.787 4.385 0.000 6.172
9 1.787 4.380 0.000 6.167
10 1.787 4.387 0.000 6.174
11 0.342 0.007 0.000 0.348
12 0.381 0.002 0.000 0.383
--------------------------------------------------
tot 15.672 35.365 0.000 51.037
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.001 0.001 0.000 0.002
2 -0.026 -0.155 0.000 -0.181
3 0.001 0.001 0.000 0.001
4 -0.000 -0.028 0.000 -0.028
5 -0.000 -0.001 0.000 -0.001
6 -0.000 -0.010 0.000 -0.010
7 -0.000 -0.002 0.000 -0.002
8 0.000 -0.001 0.000 -0.001
9 -0.000 -0.009 0.000 -0.010
10 -0.000 -0.001 0.000 -0.001
11 0.184 0.003 0.000 0.187
12 0.220 0.001 0.000 0.221
--------------------------------------------------
tot 0.378 -0.202 0.000 0.176
magnetization (y)
# of ion s p d tot
------------------------------------------
1 0.001 0.001 0.000 0.002
2 -0.027 -0.160 0.000 -0.187
3 0.001 0.000 0.000 0.001
4 -0.000 -0.029 0.000 -0.029
5 -0.000 -0.001 0.000 -0.001
6 -0.000 -0.011 0.000 -0.011
7 -0.000 -0.002 0.000 -0.003
8 0.000 -0.001 0.000 -0.001
9 -0.000 -0.010 0.000 -0.010
10 -0.000 -0.001 0.000 -0.001
11 0.192 0.003 0.000 0.194
12 0.219 0.001 0.000 0.221
--------------------------------------------------
tot 0.384 -0.209 0.000 0.175
magnetization (z)
# of ion s p d tot
------------------------------------------
1 0.001 0.001 0.000 0.002
2 -0.028 -0.165 0.000 -0.193
3 0.001 0.001 0.000 0.001
4 -0.000 -0.029 0.000 -0.030
5 -0.000 -0.001 0.000 -0.001
6 -0.000 -0.011 0.000 -0.011
7 -0.000 -0.002 0.000 -0.003
8 0.000 -0.001 0.000 -0.001
9 -0.000 -0.010 0.000 -0.010
10 -0.000 -0.001 0.000 -0.001
11 0.197 0.003 0.000 0.200
12 0.219 0.001 0.000 0.221
--------------------------------------------------
tot 0.388 -0.215 0.000 0.173
eigenvalue-minimisations : 1248
total energy-change (2. order) :-0.4052038E-04 (-0.1254884E-05)
number of electron 62.9999969 magnetization 0.5844769 0.5880184 0.5863572
augmentation part 9.1111732 magnetization -0.0118155 -0.0121076 -0.0163525
Broyden mixing:
rms(total) = 0.10012E+00 rms(broyden)= 0.10012E+00
rms(prec ) = 0.11325E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7886
3.5671 3.5671 2.5583 2.5583 1.4705 1.4705 1.8455 1.2195 1.2195 0.8635
0.8635 0.2228 0.2228 0.7658 0.7658 0.7019 0.7019 0.0004 0.0007 0.0007
0.0211 0.1034 0.5254 0.5254 0.4986 0.4986 0.5126 0.5126 0.2055 0.3905
0.3734 0.3734 0.3348 0.3348 0.2637 0.2637 0.3383 0.2861 0.2861 0.3117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1526.78159680
-Hartree energ DENC = -5980.36146459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.96444347
PAW double counting = 5587.49344522 -5624.92243490
entropy T*S EENTRO = 0.00579897
eigenvalues EBANDS = -980.61757672
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.33622231 eV
energy without entropy = -54.34202128 energy(sigma->0) = -54.33815530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) :-0.3202003E+00 (-0.2008247E-02)
number of electron 62.9999969 magnetization 0.5848407 0.5883379 0.5866041
augmentation part 9.1119909 magnetization -0.0115540 -0.0108861 -0.0151929
Broyden mixing:
rms(total) = 0.86858E-01 rms(broyden)= 0.86857E-01
rms(prec ) = 0.98206E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8010
3.5705 3.5705 2.6303 2.6303 1.9153 1.4722 1.4722 1.2914 1.2914 0.9341
0.9341 0.2465 0.2465 0.8396 0.8396 0.7108 0.7108 0.0004 0.0007 0.0007
0.0231 0.1006 0.5629 0.5629 0.4766 0.4766 0.5029 0.5029 0.4726 0.4726
0.2190 0.3837 0.3837 0.3379 0.3379 0.2601 0.2645 0.2860 0.2860 0.3100
0.3100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1526.78159680
-Hartree energ DENC = -5979.96620311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.68350803
PAW double counting = 5586.34717584 -5623.80482202
entropy T*S EENTRO = 0.00579913
eigenvalues EBANDS = -981.02344671
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.65642259 eV
energy without entropy = -54.66222173 energy(sigma->0) = -54.65835564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) : 0.3060141E-01 (-0.1229180E-03)
number of electron 62.9999969 magnetization 0.5846761 0.5881962 0.5866520
augmentation part 9.1121224 magnetization -0.0117906 -0.0112093 -0.0149175
Broyden mixing:
rms(total) = 0.90013E-01 rms(broyden)= 0.90013E-01
rms(prec ) = 0.10123E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8116
3.4594 3.4594 2.6327 2.6327 1.5911 1.5911 2.0070 1.4189 1.4189 1.0610
1.0610 0.3326 0.2124 0.8537 0.8537 0.7047 0.7047 0.0007 0.0007 0.0004
0.0227 0.5639 0.5639 0.1006 0.5572 0.5572 0.5090 0.5090 0.4765 0.4765
0.2160 0.3891 0.3796 0.3796 0.2645 0.2645 0.3317 0.3317 0.2864 0.2864
0.3124 0.3124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1526.78159680
-Hartree energ DENC = -5979.91356317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.70648438
PAW double counting = 5586.69273475 -5624.14720106
entropy T*S EENTRO = 0.00579908
eigenvalues EBANDS = -981.07164141
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.62582118 eV
energy without entropy = -54.63162026 energy(sigma->0) = -54.62775421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
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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!!! <---- |
| |
-----------------------------------------------------------------------------