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 23:33:32
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 0.429 0.535- 10 1.36 5 1.36 6 1.37 2 1.50
2 0.442 0.544 0.405- 4 1.37 1 1.50 3 1.50
3 0.580 0.526 0.333- 8 1.36 9 1.37 7 1.37 2 1.50
4 0.351 0.583 0.283- 2 1.37
5 0.262 0.484 0.583- 1 1.36
6 0.369 0.267 0.484- 1 1.37
7 0.618 0.673 0.259- 3 1.37
8 0.671 0.489 0.453- 3 1.36
9 0.590 0.406 0.212- 3 1.37
10 0.465 0.425 0.673- 1 1.36
11 0.462 0.747 0.539-
12 0.452 0.945 0.560-
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)
0.385362990 0.429195990 0.534909340
0.442152570 0.543827030 0.404568280
0.580263550 0.526245800 0.332757500
0.351087730 0.583182530 0.282722630
0.262338000 0.484166470 0.582897770
0.369328810 0.267138970 0.484450420
0.618320710 0.673167660 0.258752750
0.670935640 0.489391750 0.453426350
0.590317050 0.405521080 0.212407900
0.464668130 0.425185450 0.672604080
0.462093240 0.746524310 0.538682990
0.451521740 0.944527340 0.559661650
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)
0.38536299 0.42919599 0.53490934
0.44215257 0.54382703 0.40456828
0.58026355 0.52624580 0.33275750
0.35108773 0.58318253 0.28272263
0.26233800 0.48416647 0.58289777
0.36932881 0.26713897 0.48445042
0.61832071 0.67316766 0.25875275
0.67093564 0.48939175 0.45342635
0.59031705 0.40552108 0.21240790
0.46466813 0.42518545 0.67260408
0.46209324 0.74652431 0.53868299
0.45152174 0.94452734 0.55966165
position of ions in cartesian coordinates (Angst):
3.85362990 3.43356792 4.27927472
4.42152570 4.35061624 3.23654624
5.80263550 4.20996640 2.66206000
3.51087730 4.66546024 2.26178104
2.62338000 3.87333176 4.66318216
3.69328810 2.13711176 3.87560336
6.18320710 5.38534128 2.07002200
6.70935640 3.91513400 3.62741080
5.90317050 3.24416864 1.69926320
4.64668130 3.40148360 5.38083264
4.62093240 5.97219448 4.30946392
4.51521740 7.55621872 4.47729320
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 160400. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1269. 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 1345
Maximum index for augmentation-charges 395 (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 : 1664
total energy-change (2. order) : 0.6555927E+03 (-0.2252478E+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 = 1527.42513088
-Hartree energ DENC = -5894.95171742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 330.61392537
PAW double counting = 4080.95378129 -4117.40366957
entropy T*S EENTRO = -0.00514578
eigenvalues EBANDS = -377.35953504
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 655.59273917 eV
energy without entropy = 655.59788495 energy(sigma->0) = 655.59445443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.5657094E+03 (-0.5329255E+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 = 1527.42513088
-Hartree energ DENC = -5894.95171742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 330.61392537
PAW double counting = 4080.95378129 -4117.40366957
entropy T*S EENTRO = 0.00548618
eigenvalues EBANDS = -943.07958095
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 89.88332523 eV
energy without entropy = 89.87783904 energy(sigma->0) = 89.88149650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.1097694E+03 (-0.1089204E+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 = 1527.42513088
-Hartree energ DENC = -5894.95171742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 330.61392537
PAW double counting = 4080.95378129 -4117.40366957
entropy T*S EENTRO = -0.01013110
eigenvalues EBANDS = -1052.83331409
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -19.88602519 eV
energy without entropy = -19.87589409 energy(sigma->0) = -19.88264816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.3462509E+01 (-0.3383905E+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 = 1527.42513088
-Hartree energ DENC = -5894.95171742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 330.61392537
PAW double counting = 4080.95378129 -4117.40366957
entropy T*S EENTRO = 0.01664798
eigenvalues EBANDS = -1056.32260199
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.34853402 eV
energy without entropy = -23.36518200 energy(sigma->0) = -23.35408335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 0.758 1.410 0.000 2.168
2 0.872 1.961 0.000 2.833
3 0.757 1.403 0.000 2.160
4 1.786 4.508 0.000 6.295
5 1.790 4.523 0.000 6.313
6 1.792 4.541 0.000 6.333
7 1.790 4.526 0.000 6.316
8 1.789 4.519 0.000 6.308
9 1.791 4.532 0.000 6.323
10 1.790 4.525 0.000 6.315
11 0.196 0.004 0.000 0.200
12 0.265 0.001 0.000 0.266
--------------------------------------------------
tot 15.375 36.454 0.000 51.829
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.007 -0.002 0.000 0.006
2 0.000 -0.063 0.000 -0.063
3 0.007 -0.002 0.000 0.006
4 0.003 0.022 0.000 0.025
5 0.003 0.028 0.000 0.031
6 0.002 0.023 0.000 0.026
7 0.003 0.027 0.000 0.030
8 0.003 0.029 0.000 0.032
9 0.003 0.027 0.000 0.030
10 0.003 0.027 0.000 0.030
11 0.112 0.002 0.000 0.114
12 0.153 0.000 0.000 0.154
--------------------------------------------------
tot 0.299 0.120 0.000 0.419
magnetization (y)
# of ion s p d tot
------------------------------------------
1 0.007 -0.002 0.000 0.006
2 0.000 -0.064 0.000 -0.063
3 0.007 -0.002 0.000 0.006
4 0.003 0.022 0.000 0.025
5 0.003 0.028 0.000 0.031
6 0.002 0.023 0.000 0.026
7 0.003 0.027 0.000 0.030
8 0.003 0.029 0.000 0.032
9 0.003 0.027 0.000 0.030
10 0.003 0.027 0.000 0.030
11 0.112 0.002 0.000 0.114
12 0.153 0.000 0.000 0.154
--------------------------------------------------
tot 0.299 0.120 0.000 0.419
magnetization (z)
# of ion s p d tot
------------------------------------------
1 0.007 -0.001 0.000 0.006
2 0.000 -0.063 0.000 -0.063
3 0.007 -0.002 0.000 0.006
4 0.003 0.022 0.000 0.025
5 0.003 0.028 0.000 0.031
6 0.002 0.023 0.000 0.026
7 0.003 0.027 0.000 0.030
8 0.003 0.029 0.000 0.032
9 0.003 0.027 0.000 0.030
10 0.003 0.027 0.000 0.030
11 0.112 0.002 0.000 0.114
12 0.153 0.000 0.000 0.154
--------------------------------------------------
tot 0.299 0.120 0.000 0.419
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.1146256E+00 (-0.1142720E+00)
number of electron 63.0000085 magnetization 6.8183622 6.8182358 6.8183608
augmentation part 9.6376134 magnetization 6.3632919 6.3634806 6.3633045
Broyden mixing:
rms(total) = 0.40962E+01 rms(broyden)= 0.40939E+01
rms(prec ) = 0.42154E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1527.42513088
-Hartree energ DENC = -5894.95171742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 330.61392537
PAW double counting = 4080.95378129 -4117.40366957
entropy T*S EENTRO = 0.01724639
eigenvalues EBANDS = -1056.43782597
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.46315958 eV
energy without entropy = -23.48040597 energy(sigma->0) = -23.46890838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) : 0.4237458E+02 (-0.1216477E+02)
number of electron 63.0000088 magnetization 4.1823150 4.1839638 4.1828018
augmentation part 9.5037595 magnetization 3.2415185 3.2395552 3.2412486
Broyden mixing:
rms(total) = 0.13155E+01 rms(broyden)= 0.13141E+01
rms(prec ) = 0.13974E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8696
0.8696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1527.42513088
-Hartree energ DENC = -5963.10027016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.58515720
PAW double counting = 4692.66018091 -4731.91367026
entropy T*S EENTRO = 0.01208930
eigenvalues EBANDS = -976.07716637
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 18.91142095 eV
energy without entropy = 18.89933165 energy(sigma->0) = 18.90739118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) :-0.4840450E+02 (-0.4845650E+01)
number of electron 63.0000086 magnetization 2.4434310 2.4426594 2.4435828
augmentation part 9.1494766 magnetization 1.6474109 1.6501088 1.6481350
Broyden mixing:
rms(total) = 0.64674E+00 rms(broyden)= 0.64645E+00
rms(prec ) = 0.68405E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9878
0.9878 0.9878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1527.42513088
-Hartree energ DENC = -6004.01980117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.42158396
PAW double counting = 5086.70524839 -5126.07618007
entropy T*S EENTRO = 0.00582183
eigenvalues EBANDS = -951.27485669
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -29.49308343 eV
energy without entropy = -29.49890526 energy(sigma->0) = -29.49502404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) :-0.1175651E+02 (-0.4337552E+00)
number of electron 63.0000085 magnetization 1.1430830 1.1423963 1.1428591
augmentation part 9.1295752 magnetization 0.4326045 0.4320751 0.4327645
Broyden mixing:
rms(total) = 0.35422E+00 rms(broyden)= 0.35405E+00
rms(prec ) = 0.37849E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0656
1.3154 1.1506 0.7309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1527.42513088
-Hartree energ DENC = -5999.53492046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 322.39973616
PAW double counting = 5340.57784287 -5379.28945484
entropy T*S EENTRO = 0.00579813
eigenvalues EBANDS = -959.15369691
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -41.24959471 eV
energy without entropy = -41.25539285 energy(sigma->0) = -41.25152742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.1187332E+02 (-0.8364295E+00)
number of electron 63.0000085 magnetization 0.8123107 0.8103089 0.8120366
augmentation part 9.1274400 magnetization 0.1800369 0.1818530 0.1798934
Broyden mixing:
rms(total) = 0.17905E+00 rms(broyden)= 0.17886E+00
rms(prec ) = 0.20557E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1261
1.5120 1.5120 0.8327 0.6478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1527.42513088
-Hartree energ DENC = -5989.13487193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 312.65616893
PAW double counting = 5525.94415410 -5563.66478767
entropy T*S EENTRO = 0.00579837
eigenvalues EBANDS = -972.67447780
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -53.12291567 eV
energy without entropy = -53.12871404 energy(sigma->0) = -53.12484846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 0.805 1.542 0.000 2.347
2 0.829 1.579 0.000 2.408
3 0.804 1.538 0.000 2.342
4 1.783 4.363 0.000 6.146
5 1.786 4.387 0.000 6.174
6 1.787 4.382 0.000 6.169
7 1.786 4.383 0.000 6.169
8 1.787 4.390 0.000 6.176
9 1.787 4.378 0.000 6.165
10 1.787 4.390 0.000 6.177
11 0.394 0.006 0.000 0.400
12 0.377 0.002 0.000 0.378
--------------------------------------------------
tot 15.711 35.339 0.000 51.051
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.001 0.002 0.000 0.003
2 -0.015 -0.120 0.000 -0.135
3 0.001 0.002 0.000 0.003
4 -0.000 -0.026 0.000 -0.027
5 -0.000 -0.003 0.000 -0.003
6 -0.000 -0.013 0.000 -0.013
7 -0.000 -0.005 0.000 -0.005
8 -0.000 -0.002 0.000 -0.002
9 -0.000 -0.011 0.000 -0.011
10 -0.000 -0.004 0.000 -0.004
11 0.147 0.001 0.000 0.149
12 0.218 0.001 0.000 0.218
--------------------------------------------------
tot 0.351 -0.178 0.000 0.172
magnetization (y)
# of ion s p d tot
------------------------------------------
1 0.001 0.002 0.000 0.003
2 -0.015 -0.116 0.000 -0.132
3 0.001 0.002 0.000 0.003
4 -0.000 -0.023 0.000 -0.023
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 -0.011
10 -0.000 -0.004 0.000 -0.004
11 0.150 0.001 0.000 0.151
12 0.217 0.001 0.000 0.218
--------------------------------------------------
tot 0.353 -0.168 0.000 0.185
magnetization (z)
# of ion s p d tot
------------------------------------------
1 0.001 0.002 0.000 0.003
2 -0.015 -0.121 0.000 -0.136
3 0.001 0.002 0.000 0.003
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 -0.013
7 -0.000 -0.005 0.000 -0.005
8 -0.000 -0.002 0.000 -0.002
9 -0.000 -0.011 0.000 -0.011
10 -0.000 -0.004 0.000 -0.004
11 0.148 0.001 0.000 0.149
12 0.218 0.001 0.000 0.218
--------------------------------------------------
tot 0.351 -0.178 0.000 0.173
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.2589116E+01 (-0.2651740E+00)
number of electron 63.0000085 magnetization 0.8135469 0.8100520 0.8131967
augmentation part 9.1095112 magnetization 0.2081260 0.1824008 0.2069426
Broyden mixing:
rms(total) = 0.17005E+00 rms(broyden)= 0.16986E+00
rms(prec ) = 0.21701E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9088
1.5098 1.5098 0.8323 0.6482 0.0439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1527.42513088
-Hartree energ DENC = -5982.89785501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.66483644
PAW double counting = 5576.20058960 -5613.85548706
entropy T*S EENTRO = 0.01226024
eigenvalues EBANDS = -979.58147602
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.71203150 eV
energy without entropy = -55.72429173 energy(sigma->0) = -55.71611824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.1475871E+00 (-0.3354953E-01)
number of electron 63.0000085 magnetization 0.8217428 0.8095561 0.8210150
augmentation part 9.1108151 magnetization 0.1992043 0.1744908 0.1979530
Broyden mixing:
rms(total) = 0.15563E+00 rms(broyden)= 0.15562E+00
rms(prec ) = 0.19922E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9463
1.5388 1.5388 0.6119 0.7758 0.6061 0.6061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1527.42513088
-Hartree energ DENC = -5983.69213789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.74918508
PAW double counting = 5576.98059384 -5614.64211293
entropy T*S EENTRO = 0.01094633
eigenvalues EBANDS = -978.71601917
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.56444441 eV
energy without entropy = -55.57539074 energy(sigma->0) = -55.56809319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) : 0.1340077E+01 (-0.7708556E+00)
number of electron 63.0000085 magnetization 0.6896835 0.6672651 0.6884581
augmentation part 9.1210990 magnetization 0.0779622 0.0662562 0.0774919
Broyden mixing:
rms(total) = 0.82094E-01 rms(broyden)= 0.81989E-01
rms(prec ) = 0.98285E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9422
1.8242 0.6557 1.3917 0.8583 0.7171 0.6529 0.4958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1527.42513088
-Hartree energ DENC = -5982.71341866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 311.40297618
PAW double counting = 5575.40753091 -5612.99235289
entropy T*S EENTRO = 0.00596902
eigenvalues EBANDS = -979.08017243
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.22436756 eV
energy without entropy = -54.23033657 energy(sigma->0) = -54.22635723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.1084398E+01 (-0.9141180E-01)
number of electron 63.0000085 magnetization 0.6165135 0.5975739 0.6155548
augmentation part 9.1219121 magnetization 0.0123672 -0.0110237 0.0113646
Broyden mixing:
rms(total) = 0.47115E-01 rms(broyden)= 0.47027E-01
rms(prec ) = 0.57948E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9755
1.9939 0.6249 1.2904 1.2904 0.8385 0.6015 0.5823 0.5823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1527.42513088
-Hartree energ DENC = -5979.24710905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.36469630
PAW double counting = 5594.68319004 -5632.24913678
entropy T*S EENTRO = 0.00579947
eigenvalues EBANDS = -982.61130577
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.30876547 eV
energy without entropy = -55.31456494 energy(sigma->0) = -55.31069863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) : 0.1283882E+00 (-0.1408392E-01)
number of electron 63.0000085 magnetization 0.6053259 0.5809492 0.6039176
augmentation part 9.1209561 magnetization -0.0035758 -0.0151901 -0.0038665
Broyden mixing:
rms(total) = 0.44397E-01 rms(broyden)= 0.44378E-01
rms(prec ) = 0.54450E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9847
2.1343 0.6337 1.3870 1.3870 0.8570 0.6925 0.6925 0.6244 0.4541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1527.42513088
-Hartree energ DENC = -5977.37759671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.36950720
PAW double counting = 5604.10499053 -5641.60363107
entropy T*S EENTRO = 0.00579988
eigenvalues EBANDS = -984.42454741
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.18037725 eV
energy without entropy = -55.18617713 energy(sigma->0) = -55.18231055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 0.808 1.553 0.000 2.361
2 0.832 1.635 0.000 2.467
3 0.807 1.548 0.000 2.355
4 1.782 4.366 0.000 6.149
5 1.787 4.387 0.000 6.174
6 1.787 4.385 0.000 6.172
7 1.787 4.383 0.000 6.170
8 1.787 4.389 0.000 6.177
9 1.787 4.381 0.000 6.168
10 1.788 4.390 0.000 6.178
11 0.343 0.005 0.000 0.348
12 0.379 0.002 0.000 0.380
--------------------------------------------------
tot 15.675 35.424 0.000 51.099
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.001 0.002 0.000 0.003
2 -0.022 -0.173 0.000 -0.195
3 0.001 0.001 0.000 0.003
4 -0.000 -0.032 0.000 -0.032
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 -0.012 0.000 -0.012
10 -0.000 -0.001 0.000 -0.001
11 0.195 0.002 0.000 0.197
12 0.218 0.001 0.000 0.219
--------------------------------------------------
tot 0.393 -0.229 0.000 0.164
magnetization (y)
# of ion s p d tot
------------------------------------------
1 0.001 0.002 0.000 0.003
2 -0.022 -0.172 0.000 -0.194
3 0.001 0.002 0.000 0.003
4 -0.000 -0.030 0.000 -0.031
5 -0.000 -0.002 0.000 -0.002
6 -0.000 -0.011 0.000 -0.011
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 -0.012
10 -0.000 -0.001 0.000 -0.001
11 0.190 0.002 0.000 0.192
12 0.219 0.001 0.000 0.220
--------------------------------------------------
tot 0.389 -0.224 0.000 0.165
magnetization (z)
# of ion s p d tot
------------------------------------------
1 0.001 0.002 0.000 0.003
2 -0.022 -0.173 0.000 -0.195
3 0.001 0.002 0.000 0.003
4 -0.000 -0.031 0.000 -0.031
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 -0.012 0.000 -0.012
10 -0.000 -0.001 0.000 -0.001
11 0.195 0.002 0.000 0.197
12 0.218 0.001 0.000 0.219
--------------------------------------------------
tot 0.392 -0.228 0.000 0.165
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.4586516E+00 (-0.1250660E-01)
number of electron 63.0000085 magnetization 0.6039618 0.5803104 0.6027439
augmentation part 9.1226315 magnetization 0.0014439 -0.0270889 -0.0001064
Broyden mixing:
rms(total) = 0.52928E-01 rms(broyden)= 0.52923E-01
rms(prec ) = 0.63578E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9626
2.1610 0.6406 1.3800 1.3800 1.0433 0.8160 0.7274 0.5536 0.4620 0.4620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1527.42513088
-Hartree energ DENC = -5976.88814768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.73141688
PAW double counting = 5605.66283013 -5643.14273450
entropy T*S EENTRO = 0.00579922
eigenvalues EBANDS = -984.83599001
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.72172564 eV
energy without entropy = -54.72752485 energy(sigma->0) = -54.72365871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) : 0.4733494E+00 (-0.1087580E-01)
number of electron 63.0000085 magnetization 0.6074549 0.5802022 0.6059424
augmentation part 9.1238866 magnetization -0.0000333 -0.0199970 -0.0006752
Broyden mixing:
rms(total) = 0.61737E-01 rms(broyden)= 0.61733E-01
rms(prec ) = 0.74772E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9356
2.1334 0.6440 1.3892 1.3892 1.1008 0.8010 0.8010 0.5371 0.5371 0.5650
0.3935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1527.42513088
-Hartree energ DENC = -5976.97992859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 311.12399297
PAW double counting = 5606.07418672 -5643.54488989
entropy T*S EENTRO = 0.00579865
eigenvalues EBANDS = -984.67263645
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.24837628 eV
energy without entropy = -54.25417493 energy(sigma->0) = -54.25030916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) : 0.3797649E+00 (-0.3426395E-02)
number of electron 63.0000085 magnetization 0.6085566 0.5802646 0.6070620
augmentation part 9.1238108 magnetization 0.0020970 -0.0226435 0.0006126
Broyden mixing:
rms(total) = 0.71717E-01 rms(broyden)= 0.71716E-01
rms(prec ) = 0.86593E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8847
2.1244 0.6454 1.3388 1.3388 1.0650 0.8214 0.8214 0.5866 0.5866 0.5736
0.4216 0.2925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1527.42513088
-Hartree energ DENC = -5977.17604748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 311.45989595
PAW double counting = 5606.26071779 -5643.72209678
entropy T*S EENTRO = 0.00579855
eigenvalues EBANDS = -984.44197976
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -53.86861141 eV
energy without entropy = -53.87440996 energy(sigma->0) = -53.87054426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.1352096E+00 (-0.5151927E-03)
number of electron 63.0000085 magnetization 0.6032442 0.5791283 0.6021542
augmentation part 9.1238423 magnetization -0.0036681 -0.0240485 -0.0043838
Broyden mixing:
rms(total) = 0.74980E-01 rms(broyden)= 0.74979E-01
rms(prec ) = 0.90600E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8455
2.1265 0.6441 1.3706 1.3706 1.0545 0.8234 0.8234 0.6124 0.6124 0.5695
0.4302 0.3149 0.2394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1527.42513088
-Hartree energ DENC = -5977.27055450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 311.58091985
PAW double counting = 5606.40498663 -5643.86291700
entropy T*S EENTRO = 0.00579853
eigenvalues EBANDS = -984.33673569
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -53.73340186 eV
energy without entropy = -53.73920039 energy(sigma->0) = -53.73533470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.5355749E+00 (-0.3544868E-02)
number of electron 63.0000085 magnetization 0.5827120 0.5747263 0.5814997
augmentation part 9.1239618 magnetization -0.0243039 -0.0284420 -0.0237312
Broyden mixing:
rms(total) = 0.60593E-01 rms(broyden)= 0.60592E-01
rms(prec ) = 0.73799E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0019
2.0151 2.1477 1.6383 1.6383 0.6495 1.1022 0.8828 0.8828 0.6496 0.6496
0.5988 0.4610 0.3734 0.3378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1527.42513088
-Hartree energ DENC = -5976.81262586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 311.09520943
PAW double counting = 5605.79345841 -5643.26899826
entropy T*S EENTRO = 0.00579865
eigenvalues EBANDS = -984.82691948
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.26897679 eV
energy without entropy = -54.27477544 energy(sigma->0) = -54.27090968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 0.808 1.552 0.000 2.360
2 0.831 1.627 0.000 2.458
3 0.807 1.547 0.000 2.354
4 1.783 4.367 0.000 6.149
5 1.787 4.387 0.000 6.174
6 1.787 4.385 0.000 6.173
7 1.787 4.383 0.000 6.170
8 1.787 4.389 0.000 6.177
9 1.787 4.381 0.000 6.168
10 1.788 4.390 0.000 6.178
11 0.342 0.008 0.000 0.350
12 0.377 0.002 0.000 0.378
--------------------------------------------------
tot 15.671 35.419 0.000 51.090
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.001 0.002 0.000 0.003
2 -0.019 -0.155 0.000 -0.175
3 0.001 0.002 0.000 0.003
4 -0.000 -0.030 0.000 -0.030
5 -0.000 -0.001 0.000 -0.002
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 -0.011 0.000 -0.011
10 -0.000 -0.001 0.000 -0.001
11 0.183 0.000 0.000 0.183
12 0.217 0.001 0.000 0.218
--------------------------------------------------
tot 0.383 -0.207 0.000 0.176
magnetization (y)
# of ion s p d tot
------------------------------------------
1 0.001 0.001 0.000 0.003
2 -0.019 -0.155 0.000 -0.174
3 0.001 0.001 0.000 0.002
4 -0.000 -0.030 0.000 -0.031
5 -0.000 -0.001 0.000 -0.002
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 -0.011 0.000 -0.011
10 -0.000 -0.001 0.000 -0.001
11 0.182 -0.000 0.000 0.182
12 0.217 0.001 0.000 0.218
--------------------------------------------------
tot 0.382 -0.208 0.000 0.174
magnetization (z)
# of ion s p d tot
------------------------------------------
1 0.001 0.002 0.000 0.003
2 -0.019 -0.154 0.000 -0.173
3 0.001 0.001 0.000 0.003
4 -0.000 -0.030 0.000 -0.030
5 -0.000 -0.001 0.000 -0.002
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 -0.011 0.000 -0.011
10 -0.000 -0.001 0.000 -0.001
11 0.183 0.000 0.000 0.183
12 0.218 0.001 0.000 0.218
--------------------------------------------------
tot 0.383 -0.207 0.000 0.177
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.1832755E+01 (-0.1465119E+00)
number of electron 63.0000085 magnetization 0.5776305 0.5721329 0.5771895
augmentation part 9.1216749 magnetization -0.0231798 -0.0289137 -0.0253089
Broyden mixing:
rms(total) = 0.36579E-01 rms(broyden)= 0.36490E-01
rms(prec ) = 0.44686E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9855
2.3697 2.1819 1.6233 1.6233 0.6493 1.0082 1.0082 0.9407 0.6332 0.6038
0.6038 0.4587 0.3727 0.3727 0.3336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1527.42513088
-Hartree energ DENC = -5974.86175238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.58296934
PAW double counting = 5604.18032567 -5641.71722165
entropy T*S EENTRO = 0.00582196
eigenvalues EBANDS = -987.03697537
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.10173211 eV
energy without entropy = -56.10755407 energy(sigma->0) = -56.10367276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.2274687E+00 (-0.3906191E-01)
number of electron 63.0000085 magnetization 0.5778150 0.5715485 0.5767463
augmentation part 9.1187502 magnetization -0.0249232 -0.0278347 -0.0232835
Broyden mixing:
rms(total) = 0.54234E-01 rms(broyden)= 0.54177E-01
rms(prec ) = 0.66519E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9579
2.5750 2.1966 1.6142 1.6142 0.6492 1.0619 1.0619 0.8896 0.6184 0.5822
0.5822 0.5107 0.3507 0.3507 0.3601 0.3090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1527.42513088
-Hartree energ DENC = -5974.20341513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.47938695
PAW double counting = 5604.06291216 -5641.60469646
entropy T*S EENTRO = 0.00644561
eigenvalues EBANDS = -987.81493426
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.32920080 eV
energy without entropy = -56.33564641 energy(sigma->0) = -56.33134933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.7665355E-01 (-0.5637644E-02)
number of electron 63.0000085 magnetization 0.5781090 0.5717754 0.5771837
augmentation part 9.1165629 magnetization -0.0245593 -0.0311132 -0.0272423
Broyden mixing:
rms(total) = 0.66737E-01 rms(broyden)= 0.66720E-01
rms(prec ) = 0.83348E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9388
2.7536 2.1981 1.5933 1.5933 0.6492 1.0822 1.0822 0.8868 0.6136 0.6136
0.5548 0.5548 0.3997 0.3997 0.3681 0.3087 0.3087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1527.42513088
-Hartree energ DENC = -5974.00190091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.46294222
PAW double counting = 5603.78358763 -5641.32551189
entropy T*S EENTRO = 0.00741878
eigenvalues EBANDS = -988.07749050
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.40585434 eV
energy without entropy = -56.41327313 energy(sigma->0) = -56.40832727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.2256905E-01 (-0.8289005E-03)
number of electron 63.0000085 magnetization 0.5743770 0.5686545 0.5741259
augmentation part 9.1158616 magnetization -0.0308701 -0.0362869 -0.0315132
Broyden mixing:
rms(total) = 0.70786E-01 rms(broyden)= 0.70783E-01
rms(prec ) = 0.88537E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9091
2.7061 2.2214 1.6388 1.6388 0.6492 1.0665 1.0665 0.8855 0.6259 0.6259
0.5442 0.5442 0.4447 0.4447 0.3765 0.3347 0.2922 0.2590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1527.42513088
-Hartree energ DENC = -5973.90707083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.45525974
PAW double counting = 5603.52307329 -5641.06399402
entropy T*S EENTRO = 0.00796132
eigenvalues EBANDS = -988.18875322
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.42842340 eV
energy without entropy = -56.43638471 energy(sigma->0) = -56.43107717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) : 0.4486195E-01 (-0.4805256E-02)
number of electron 63.0000085 magnetization 0.5720884 0.5652785 0.5709499
augmentation part 9.1167007 magnetization -0.0326597 -0.0360687 -0.0291526
Broyden mixing:
rms(total) = 0.64773E-01 rms(broyden)= 0.64771E-01
rms(prec ) = 0.80616E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9151
2.6174 2.2726 1.6618 1.6618 0.6478 0.6877 1.0682 1.0682 0.8713 0.5728
0.5728 0.6483 0.6483 0.5300 0.5300 0.3739 0.3739 0.3337 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1527.42513088
-Hartree energ DENC = -5974.06883308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.47223704
PAW double counting = 5604.32089903 -5641.86461936
entropy T*S EENTRO = 0.00704024
eigenvalues EBANDS = -987.99538563
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.38356145 eV
energy without entropy = -56.39060169 energy(sigma->0) = -56.38590820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 0.808 1.552 0.000 2.360
2 0.830 1.619 0.000 2.449
3 0.807 1.547 0.000 2.354
4 1.783 4.365 0.000 6.148
5 1.787 4.387 0.000 6.174
6 1.787 4.385 0.000 6.172
7 1.787 4.383 0.000 6.170
8 1.787 4.389 0.000 6.176
9 1.787 4.380 0.000 6.168
10 1.788 4.390 0.000 6.177
11 0.344 0.010 0.000 0.354
12 0.377 0.002 0.000 0.379
--------------------------------------------------
tot 15.673 35.408 0.000 51.081
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.001 0.002 0.000 0.003
2 -0.018 -0.145 0.000 -0.162
3 0.001 0.002 0.000 0.003
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 -0.002 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 0.176 -0.001 0.000 0.175
12 0.218 0.001 0.000 0.218
--------------------------------------------------
tot 0.378 -0.194 0.000 0.183
magnetization (y)
# of ion s p d tot
------------------------------------------
1 0.001 0.002 0.000 0.003
2 -0.018 -0.145 0.000 -0.163
3 0.001 0.002 0.000 0.003
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 -0.002 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 0.176 -0.001 0.000 0.175
12 0.217 0.001 0.000 0.218
--------------------------------------------------
tot 0.377 -0.195 0.000 0.181
magnetization (z)
# of ion s p d tot
------------------------------------------
1 0.001 0.002 0.000 0.003
2 -0.018 -0.144 0.000 -0.162
3 0.001 0.002 0.000 0.003
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 -0.002 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 0.176 -0.001 0.000 0.175
12 0.218 0.001 0.000 0.219
--------------------------------------------------
tot 0.377 -0.194 0.000 0.183
eigenvalue-minimisations : 1592
total energy-change (2. order) : 0.1444224E+00 (-0.1796208E-01)
number of electron 63.0000085 magnetization 0.5685276 0.5626134 0.5678369
augmentation part 9.1186240 magnetization -0.0318689 -0.0366277 -0.0323684
Broyden mixing:
rms(total) = 0.48789E-01 rms(broyden)= 0.48777E-01
rms(prec ) = 0.59937E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9117
2.4360 2.3261 1.6801 1.6801 1.0633 0.6489 1.0752 1.0752 0.6692 0.6692
0.8681 0.6260 0.6260 0.5778 0.5121 0.3773 0.3773 0.3392 0.3392 0.2683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1527.42513088
-Hartree energ DENC = -5974.22385461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.52505575
PAW double counting = 5604.96883920 -5642.51393583
entropy T*S EENTRO = 0.00610640
eigenvalues EBANDS = -987.74645027
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.23913903 eV
energy without entropy = -56.24524543 energy(sigma->0) = -56.24117449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) : 0.1310567E-01 (-0.5185666E-02)
number of electron 63.0000085 magnetization 0.5632746 0.5606797 0.5624555
augmentation part 9.1191308 magnetization -0.0389184 -0.0388093 -0.0362166
Broyden mixing:
rms(total) = 0.44283E-01 rms(broyden)= 0.44279E-01
rms(prec ) = 0.55643E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9193
2.2251 2.3794 1.4382 1.7370 1.7370 0.6490 0.7839 0.7839 1.0164 1.0164
0.9125 0.5054 0.5054 0.6290 0.6290 0.5320 0.5320 0.3872 0.3349 0.3202
0.2517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1527.42513088
-Hartree energ DENC = -5974.31640340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.53409709
PAW double counting = 5605.60905220 -5643.15484400
entropy T*S EENTRO = 0.00598934
eigenvalues EBANDS = -987.64902491
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.22603335 eV
energy without entropy = -56.23202270 energy(sigma->0) = -56.22802980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.2031609E+00 (-0.5977509E-01)
number of electron 63.0000085 magnetization 0.5633522 0.5606791 0.5625086
augmentation part 9.1149129 magnetization -0.0464618 -0.0479989 -0.0472230
Broyden mixing:
rms(total) = 0.87424E-01 rms(broyden)= 0.87397E-01
rms(prec ) = 0.11106E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8776
2.2243 2.3793 1.4392 1.7370 1.7370 0.6490 1.0165 1.0165 0.7841 0.7841
0.9124 0.5054 0.5054 0.6292 0.6292 0.5318 0.5318 0.3872 0.3347 0.3203
0.2517 0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1527.42513088
-Hartree energ DENC = -5974.17132981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.48886946
PAW double counting = 5606.09204652 -5643.63628628
entropy T*S EENTRO = 0.00874643
eigenvalues EBANDS = -987.95634089
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.42919423 eV
energy without entropy = -56.43794067 energy(sigma->0) = -56.43210971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) : 0.2753850E-01 (-0.5289199E-02)
number of electron 63.0000085 magnetization 0.5633267 0.5606048 0.5624892
augmentation part 9.1154722 magnetization -0.0426315 -0.0439271 -0.0433164
Broyden mixing:
rms(total) = 0.79296E-01 rms(broyden)= 0.79296E-01
rms(prec ) = 0.10034E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8515
2.1348 2.3751 1.5065 1.7278 1.7278 0.6490 0.8258 0.8258 1.0148 1.0148
0.9087 0.5152 0.5152 0.6268 0.6268 0.5300 0.5300 0.3871 0.3328 0.3231
0.2508 0.0818 0.1548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1527.42513088
-Hartree energ DENC = -5974.16977223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.48733951
PAW double counting = 5606.07816616 -5643.62244590
entropy T*S EENTRO = 0.00788166
eigenvalues EBANDS = -987.92792526
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.40165573 eV
energy without entropy = -56.40953739 energy(sigma->0) = -56.40428295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) : 0.1863710E-01 (-0.7652237E-03)
number of electron 63.0000085 magnetization 0.5607123 0.5579800 0.5599659
augmentation part 9.1159953 magnetization -0.0436911 -0.0449369 -0.0442594
Broyden mixing:
rms(total) = 0.74185E-01 rms(broyden)= 0.74185E-01
rms(prec ) = 0.93838E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8411
2.4127 1.8142 1.8142 1.7703 1.7703 0.6490 0.8900 0.8900 0.9346 0.9346
0.9116 0.6183 0.6183 0.6019 0.5025 0.5025 0.4803 0.3414 0.3414 0.3599
0.3599 0.3180 0.2501 0.1011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1527.42513088
-Hartree energ DENC = -5974.18434514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.49022316
PAW double counting = 5606.11894506 -5643.66323413
entropy T*S EENTRO = 0.00746234
eigenvalues EBANDS = -987.89717026
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.38301863 eV
energy without entropy = -56.39048098 energy(sigma->0) = -56.38550608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 0.808 1.552 0.000 2.360
2 0.830 1.614 0.000 2.444
3 0.807 1.547 0.000 2.354
4 1.783 4.364 0.000 6.147
5 1.787 4.386 0.000 6.174
6 1.787 4.385 0.000 6.172
7 1.787 4.383 0.000 6.170
8 1.787 4.389 0.000 6.176
9 1.787 4.380 0.000 6.167
10 1.788 4.390 0.000 6.178
11 0.350 0.010 0.000 0.359
12 0.378 0.002 0.000 0.380
--------------------------------------------------
tot 15.679 35.401 0.000 51.080
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.001 0.002 0.000 0.003
2 -0.018 -0.143 0.000 -0.161
3 0.001 0.002 0.000 0.003
4 -0.000 -0.029 0.000 -0.029
5 -0.000 -0.001 0.000 -0.002
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 -0.010 0.000 -0.010
10 -0.000 -0.001 0.000 -0.001
11 0.175 -0.001 0.000 0.174
12 0.219 0.001 0.000 0.219
--------------------------------------------------
tot 0.377 -0.194 0.000 0.183
magnetization (y)
# of ion s p d tot
------------------------------------------
1 0.001 0.002 0.000 0.003
2 -0.018 -0.144 0.000 -0.162
3 0.001 0.002 0.000 0.003
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 -0.002 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 0.175 -0.001 0.000 0.174
12 0.218 0.001 0.000 0.219
--------------------------------------------------
tot 0.376 -0.194 0.000 0.182
magnetization (z)
# of ion s p d tot
------------------------------------------
1 0.001 0.002 0.000 0.003
2 -0.018 -0.144 0.000 -0.162
3 0.001 0.002 0.000 0.003
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 -0.010 0.000 -0.010
10 -0.000 -0.001 0.000 -0.001
11 0.174 -0.001 0.000 0.173
12 0.219 0.001 0.000 0.220
--------------------------------------------------
tot 0.377 -0.193 0.000 0.183
eigenvalue-minimisations : 1480
total energy-change (2. order) : 0.1125997E+00 (-0.2208076E-01)
number of electron 63.0000085 magnetization 0.5570456 0.5533635 0.5563846
augmentation part 9.1175573 magnetization -0.0443048 -0.0453058 -0.0440004
Broyden mixing:
rms(total) = 0.57614E-01 rms(broyden)= 0.57605E-01
rms(prec ) = 0.72879E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8572
2.4439 1.8268 1.8268 1.8029 1.8029 0.6490 1.0180 1.0180 0.9908 0.9908
0.8622 0.6709 0.6709 0.6245 0.6245 0.4819 0.4819 0.4899 0.4899 0.3848
0.3191 0.3027 0.3027 0.2517 0.1012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1527.42513088
-Hartree energ DENC = -5974.34177543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.52795184
PAW double counting = 5606.78200811 -5644.33013396
entropy T*S EENTRO = 0.00618649
eigenvalues EBANDS = -987.65975634
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.27041896 eV
energy without entropy = -56.27660546 energy(sigma->0) = -56.27248113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.3487989E+00 (-0.7504684E-01)
number of electron 63.0000085 magnetization 0.5551305 0.5515053 0.5544582
augmentation part 9.1186762 magnetization -0.0465578 -0.0486811 -0.0463143
Broyden mixing:
rms(total) = 0.46064E-01 rms(broyden)= 0.46040E-01
rms(prec ) = 0.57997E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8475
2.5037 1.8244 1.8244 1.8390 1.8390 0.6490 1.0932 1.0932 0.9641 0.9641
0.8682 0.6862 0.6862 0.6974 0.5899 0.4475 0.4475 0.5066 0.5066 0.3970
0.3047 0.3047 0.3432 0.3019 0.2526 0.1009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1527.42513088
-Hartree energ DENC = -5974.87165378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.73042208
PAW double counting = 5608.73505793 -5646.28342469
entropy T*S EENTRO = 0.00580871
eigenvalues EBANDS = -986.98293061
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.92162004 eV
energy without entropy = -55.92742875 energy(sigma->0) = -55.92355628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.1141274E+00 (-0.9462495E-02)
number of electron 63.0000085 magnetization 0.5522470 0.5497853 0.5515602
augmentation part 9.1192858 magnetization -0.0508017 -0.0519763 -0.0500874
Broyden mixing:
rms(total) = 0.42041E-01 rms(broyden)= 0.42019E-01
rms(prec ) = 0.54504E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8363
2.5567 1.8256 1.8256 1.8557 1.8557 0.6490 1.0714 1.0714 1.0516 1.0516
0.8829 0.6547 0.6547 0.7150 0.6255 0.4313 0.4313 0.4993 0.4993 0.1009
0.3787 0.3787 0.3535 0.3479 0.2766 0.2766 0.2578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1527.42513088
-Hartree energ DENC = -5975.21253295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.84156915
PAW double counting = 5610.03481722 -5647.58070445
entropy T*S EENTRO = 0.00580329
eigenvalues EBANDS = -986.64154521
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.80749263 eV
energy without entropy = -55.81329592 energy(sigma->0) = -55.80942706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.8853163E-01 (-0.7781380E-02)
number of electron 63.0000085 magnetization 0.5506901 0.5485958 0.5498107
augmentation part 9.1194823 magnetization -0.0538725 -0.0529096 -0.0521761
Broyden mixing:
rms(total) = 0.42507E-01 rms(broyden)= 0.42502E-01
rms(prec ) = 0.54748E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8232
2.5534 1.8189 1.8189 1.8570 1.8570 1.1081 1.1081 0.6490 1.0997 1.0997
0.8632 0.7304 0.6392 0.6392 0.6326 0.4305 0.4305 0.4625 0.4625 0.4544
0.4544 0.1009 0.3857 0.3257 0.2644 0.2644 0.2892 0.2514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1527.42513088
-Hartree energ DENC = -5975.40030877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.88968374
PAW double counting = 5611.17777910 -5648.72031841
entropy T*S EENTRO = 0.00579962
eigenvalues EBANDS = -986.41669661
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.71896101 eV
energy without entropy = -55.72476063 energy(sigma->0) = -55.72089421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) : 0.1032504E+00 (-0.2324747E-02)
number of electron 63.0000085 magnetization 0.5497145 0.5481630 0.5487534
augmentation part 9.1194979 magnetization -0.0553661 -0.0547105 -0.0533580
Broyden mixing:
rms(total) = 0.46712E-01 rms(broyden)= 0.46708E-01
rms(prec ) = 0.60048E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8023
2.5506 1.8167 1.8167 1.8550 1.8550 1.1113 1.1113 0.6490 1.1133 1.1133
0.8609 0.7296 0.6399 0.6399 0.6316 0.4203 0.4203 0.4435 0.4435 0.4657
0.4657 0.1009 0.3866 0.3290 0.2695 0.2695 0.2910 0.2494 0.2189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1527.42513088
-Hartree energ DENC = -5975.70432068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.98399313
PAW double counting = 5612.42573616 -5649.96699850
entropy T*S EENTRO = 0.00579895
eigenvalues EBANDS = -986.10501995
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.61571057 eV
energy without entropy = -55.62150952 energy(sigma->0) = -55.61764355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 0.808 1.552 0.000 2.360
2 0.830 1.627 0.000 2.457
3 0.807 1.547 0.000 2.354
4 1.782 4.364 0.000 6.146
5 1.787 4.386 0.000 6.174
6 1.787 4.385 0.000 6.172
7 1.787 4.383 0.000 6.170
8 1.787 4.389 0.000 6.176
9 1.787 4.380 0.000 6.168
10 1.788 4.390 0.000 6.178
11 0.345 0.006 0.000 0.351
12 0.382 0.002 0.000 0.384
--------------------------------------------------
tot 15.679 35.412 0.000 51.091
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.001 0.002 0.000 0.003
2 -0.022 -0.170 0.000 -0.191
3 0.001 0.002 0.000 0.003
4 -0.000 -0.031 0.000 -0.032
5 -0.000 -0.002 0.000 -0.002
6 -0.000 -0.012 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 -0.012
10 -0.000 -0.001 0.000 -0.001
11 0.192 0.001 0.000 0.194
12 0.221 0.001 0.000 0.222
--------------------------------------------------
tot 0.393 -0.224 0.000 0.169
magnetization (y)
# of ion s p d tot
------------------------------------------
1 0.001 0.002 0.000 0.003
2 -0.021 -0.167 0.000 -0.188
3 0.001 0.002 0.000 0.003
4 -0.000 -0.031 0.000 -0.031
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 -0.012
10 -0.000 -0.001 0.000 -0.001
11 0.190 0.001 0.000 0.191
12 0.220 0.001 0.000 0.221
--------------------------------------------------
tot 0.390 -0.221 0.000 0.169
magnetization (z)
# of ion s p d tot
------------------------------------------
1 0.001 0.002 0.000 0.003
2 -0.022 -0.169 0.000 -0.190
3 0.001 0.002 0.000 0.003
4 -0.000 -0.031 0.000 -0.032
5 -0.000 -0.002 0.000 -0.002
6 -0.000 -0.012 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 -0.012
10 -0.000 -0.001 0.000 -0.001
11 0.191 0.001 0.000 0.192
12 0.221 0.001 0.000 0.222
--------------------------------------------------
tot 0.392 -0.224 0.000 0.168
eigenvalue-minimisations : 1592
total energy-change (2. order) : 0.7154856E-01 (-0.1564054E-02)
number of electron 63.0000085 magnetization 0.5506319 0.5486401 0.5497556
augmentation part 9.1194842 magnetization -0.0549216 -0.0546126 -0.0526119
Broyden mixing:
rms(total) = 0.49333E-01 rms(broyden)= 0.49332E-01
rms(prec ) = 0.63272E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8071
2.5584 1.8123 1.8123 1.8573 1.8573 1.1560 1.1560 0.6490 1.1003 1.1003
0.5289 0.8630 0.7279 0.6444 0.6444 0.6333 0.4902 0.4902 0.4802 0.4802
0.4706 0.4706 0.1009 0.3900 0.2999 0.2999 0.3332 0.2993 0.2539 0.2539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1527.42513088
-Hartree energ DENC = -5975.90327441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.04090873
PAW double counting = 5613.15982981 -5650.69964278
entropy T*S EENTRO = 0.00579870
eigenvalues EBANDS = -985.89288240
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.54416201 eV
energy without entropy = -55.54996071 energy(sigma->0) = -55.54609491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) :-0.7126042E-01 (-0.1340880E-02)
number of electron 63.0000085 magnetization 0.5519823 0.5492270 0.5511798
augmentation part 9.1195865 magnetization -0.0533567 -0.0537205 -0.0510134
Broyden mixing:
rms(total) = 0.46052E-01 rms(broyden)= 0.46052E-01
rms(prec ) = 0.59455E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8214
2.5725 1.6276 1.6276 1.8583 1.8583 1.3665 1.2588 1.2588 0.6490 1.0868
1.0868 0.8667 0.6999 0.6999 0.5504 0.5504 0.7073 0.6370 0.4759 0.4759
0.4935 0.4935 0.1009 0.3657 0.3657 0.3228 0.3228 0.2971 0.2518 0.2674
0.2674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1527.42513088
-Hartree energ DENC = -5975.70972348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.98462327
PAW double counting = 5612.48938926 -5650.03067506
entropy T*S EENTRO = 0.00579895
eigenvalues EBANDS = -986.09993570
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.61542243 eV
energy without entropy = -55.62122138 energy(sigma->0) = -55.61735541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.1454228E+00 (-0.5225204E-02)
number of electron 63.0000085 magnetization 0.5536130 0.5506505 0.5527005
augmentation part 9.1195281 magnetization -0.0509644 -0.0520695 -0.0484461
Broyden mixing:
rms(total) = 0.41839E-01 rms(broyden)= 0.41836E-01
rms(prec ) = 0.54084E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8444
2.4917 2.5825 1.4377 1.4377 1.8635 1.8635 1.3558 1.3558 0.6490 1.0659
1.0659 0.8699 0.7648 0.7648 0.5991 0.5991 0.6918 0.6315 0.4669 0.4669
0.5046 0.5046 0.1009 0.4043 0.4043 0.3684 0.2915 0.2915 0.3221 0.2943
0.2551 0.2551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1527.42513088
-Hartree energ DENC = -5975.30759434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.86850833
PAW double counting = 5611.32139396 -5648.86527296
entropy T*S EENTRO = 0.00580069
eigenvalues EBANDS = -986.52878127
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.76084527 eV
energy without entropy = -55.76664596 energy(sigma->0) = -55.76277883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) :-0.2308443E+00 (-0.1423588E-01)
number of electron 63.0000085 magnetization 0.5567657 0.5536663 0.5560489
augmentation part 9.1192978 magnetization -0.0464559 -0.0471654 -0.0447185
Broyden mixing:
rms(total) = 0.35563E-01 rms(broyden)= 0.35550E-01
rms(prec ) = 0.45749E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8754
3.2459 2.6066 1.4658 1.4658 1.8859 1.8859 1.4740 1.4740 0.6490 1.0517
1.0517 0.8769 0.8769 0.8671 0.6072 0.6072 0.6866 0.6446 0.4848 0.4848
0.5033 0.5033 0.4720 0.4720 0.1009 0.3931 0.3572 0.3017 0.3017 0.3090
0.2532 0.2633 0.2633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1527.42513088
-Hartree energ DENC = -5974.59902258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.68385454
PAW double counting = 5609.46582290 -5647.01422364
entropy T*S EENTRO = 0.00582525
eigenvalues EBANDS = -987.27904636
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.99168958 eV
energy without entropy = -55.99751483 energy(sigma->0) = -55.99363133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------