vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.12.01 23:31:47
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
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
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 0.076 0.635 0.136-
2 0.402 0.582 0.421- 9 1.19 3 1.81
3 0.297 0.484 0.264- 2 1.81
4 0.868 0.218 0.938-
5 0.164 0.129 0.093-
6 0.837 0.686 0.728- 10 1.22
7 0.821 0.264 0.184-
8 0.355 0.299 0.597-
9 0.426 0.587 0.567- 2 1.19
10 0.855 0.714 0.580- 6 1.22
11 0.345 0.806 0.725-
12 0.373 0.982 0.670-
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 constrained symmetry for selective dynamics:
=====================================================================
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 constrained 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)
0.075977720 0.634796300 0.136438640
0.402240250 0.582138740 0.420944710
0.297485330 0.484472070 0.264106860
0.868059380 0.218226220 0.938117760
0.164214950 0.129055850 0.093114270
0.836891390 0.686207410 0.727848050
0.821100720 0.263597300 0.183528800
0.355160600 0.298757240 0.596945970
0.425536840 0.587185360 0.567197230
0.854537300 0.714358670 0.580106950
0.345414490 0.806429410 0.724656790
0.372969680 0.982391650 0.669638850
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= 40
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 = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 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 = 0.63E-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 = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-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 8
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)
0.07597772 0.63479630 0.13643864
0.40224025 0.58213874 0.42094471
0.29748533 0.48447207 0.26410686
0.86805938 0.21822622 0.93811776
0.16421495 0.12905585 0.09311427
0.83689139 0.68620741 0.72784805
0.82110072 0.26359730 0.18352880
0.35516060 0.29875724 0.59694597
0.42553684 0.58718536 0.56719723
0.85453730 0.71435867 0.58010695
0.34541449 0.80642941 0.72465679
0.37296968 0.98239165 0.66963885
position of ions in cartesian coordinates (Angst):
0.75977720 5.07837040 1.09150912
4.02240250 4.65710992 3.36755768
2.97485330 3.87577656 2.11285488
8.68059380 1.74580976 7.50494208
1.64214950 1.03244680 0.74491416
8.36891390 5.48965928 5.82278440
8.21100720 2.10877840 1.46823040
3.55160600 2.39005792 4.77556776
4.25536840 4.69748288 4.53757784
8.54537300 5.71486936 4.64085560
3.45414490 6.45143528 5.79725432
3.72969680 7.85913320 5.35711080
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 11633
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 11592
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 11586
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 11586
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 11620
k-point 6 : 0.5000 0.0000 0.5000 plane waves: 11620
k-point 7 : 0.0000 0.5000 0.5000 plane waves: 11700
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 11608
maximum and minimum number of plane-waves per node : 11700 11586
maximum number of plane-waves: 11700
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 65902. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1267. kBytes
fftplans : 5842. kBytes
grid : 13664. kBytes
one-center: 36. kBytes
wavefun : 15093. 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
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1344
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 : 704
total energy-change (2. order) : 0.5751652E+03 (-0.2146274E+04)
number of electron 63.0000000 magnetization
augmentation part 63.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1133.80819664
-Hartree energ DENC = -3319.49402150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 294.51378392
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = 0.00707790
eigenvalues EBANDS = -334.93637088
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 575.16521336 eV
energy without entropy = 575.15813546 energy(sigma->0) = 575.16285406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.5131367E+03 (-0.4933350E+03)
number of electron 63.0000000 magnetization
augmentation part 63.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1133.80819664
-Hartree energ DENC = -3319.49402150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 294.51378392
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.01332891
eigenvalues EBANDS = -848.05270363
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 62.02847381 eV
energy without entropy = 62.04180272 energy(sigma->0) = 62.03291678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.9934319E+02 (-0.9358443E+02)
number of electron 63.0000000 magnetization
augmentation part 63.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1133.80819664
-Hartree energ DENC = -3319.49402150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 294.51378392
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.03049277
eigenvalues EBANDS = -947.37873080
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -37.31471722 eV
energy without entropy = -37.28422445 energy(sigma->0) = -37.30455297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.2794158E+01 (-0.2715480E+01)
number of electron 63.0000000 magnetization
augmentation part 63.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1133.80819664
-Hartree energ DENC = -3319.49402150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 294.51378392
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.03598576
eigenvalues EBANDS = -950.16739548
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -40.10887490 eV
energy without entropy = -40.07288914 energy(sigma->0) = -40.09687965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.7798345E-01 (-0.7783788E-01)
number of electron 62.9999886 magnetization
augmentation part 9.5322031 magnetization
Broyden mixing:
rms(total) = 0.19731E+01 rms(broyden)= 0.19664E+01
rms(prec ) = 0.31317E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1133.80819664
-Hartree energ DENC = -3319.49402150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 294.51378392
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.03538087
eigenvalues EBANDS = -950.24598382
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -40.18685835 eV
energy without entropy = -40.15147748 energy(sigma->0) = -40.17506473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.1279060E+02 (-0.9380724E+01)
number of electron 62.9999882 magnetization
augmentation part 6.5434030 magnetization
Broyden mixing:
rms(total) = 0.53707E+01 rms(broyden)= 0.53677E+01
rms(prec ) = 0.86567E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2367
0.2367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1133.80819664
-Hartree energ DENC = -3419.46146397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.84752759
PAW double counting = 4495.64344564 -4535.82086958
entropy T*S EENTRO = -0.08389693
eigenvalues EBANDS = -865.61397756
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -52.97746200 eV
energy without entropy = -52.89356507 energy(sigma->0) = -52.94949636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.1976422E+02 (-0.4916143E+01)
number of electron 62.9999929 magnetization
augmentation part 8.4286820 magnetization
Broyden mixing:
rms(total) = 0.30727E+01 rms(broyden)= 0.30683E+01
rms(prec ) = 0.45940E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2238
0.2788 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1133.80819664
-Hartree energ DENC = -3357.68306402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 297.12901546
PAW double counting = 4432.44174521 -4470.78230983
entropy T*S EENTRO = -0.14435475
eigenvalues EBANDS = -906.68604884
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -33.21324397 eV
energy without entropy = -33.06888922 energy(sigma->0) = -33.16512572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.3087724E+01 (-0.3928105E+01)
number of electron 62.9999895 magnetization
augmentation part 9.2710238 magnetization
Broyden mixing:
rms(total) = 0.14343E+01 rms(broyden)= 0.14314E+01
rms(prec ) = 0.25139E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6564
1.6026 0.1833 0.1833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1133.80819664
-Hartree energ DENC = -3348.92141236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 296.62933104
PAW double counting = 4442.77581987 -4480.79914906
entropy T*S EENTRO = -0.03836223
eigenvalues EBANDS = -912.28352015
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -30.12552009 eV
energy without entropy = -30.08715786 energy(sigma->0) = -30.11273268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.1807455E+01 (-0.1413331E+01)
number of electron 63.0000004 magnetization
augmentation part 7.8915470 magnetization
Broyden mixing:
rms(total) = 0.41839E+01 rms(broyden)= 0.41824E+01
rms(prec ) = 0.64436E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5526
1.8038 0.1830 0.1830 0.0404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1133.80819664
-Hartree energ DENC = -3364.00750096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 297.29629183
PAW double counting = 4638.39005407 -4676.28721246
entropy T*S EENTRO = -0.00359218
eigenvalues EBANDS = -896.21787853
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -28.31806544 eV
energy without entropy = -28.31447326 energy(sigma->0) = -28.31686804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.7579847E+00 (-0.1045304E-01)
number of electron 63.0000002 magnetization
augmentation part 7.8936309 magnetization
Broyden mixing:
rms(total) = 0.41393E+01 rms(broyden)= 0.41392E+01
rms(prec ) = 0.63766E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4657
1.7615 0.1829 0.1829 0.0950 0.1063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1133.80819664
-Hartree energ DENC = -3364.49312707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 297.38547927
PAW double counting = 4642.30623022 -4680.20779793
entropy T*S EENTRO = -0.06461327
eigenvalues EBANDS = -896.51399416
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -29.07605013 eV
energy without entropy = -29.01143686 energy(sigma->0) = -29.05451237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.2180208E+01 (-0.6813043E-02)
number of electron 63.0000003 magnetization
augmentation part 7.9310840 magnetization
Broyden mixing:
rms(total) = 0.41807E+01 rms(broyden)= 0.41807E+01
rms(prec ) = 0.64303E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4569
1.7509 0.1814 0.1814 0.2358 0.2358 0.1564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1133.80819664
-Hartree energ DENC = -3364.06335113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 297.39954019
PAW double counting = 4636.13929091 -4674.12467333
entropy T*S EENTRO = -0.06654201
eigenvalues EBANDS = -899.05229568
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31.25625825 eV
energy without entropy = -31.18971624 energy(sigma->0) = -31.23407758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.3848736E+01 (-0.8677936E-02)
number of electron 63.0000003 magnetization
augmentation part 7.9310286 magnetization
Broyden mixing:
rms(total) = 0.42492E+01 rms(broyden)= 0.42491E+01
rms(prec ) = 0.65407E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4650
1.7424 0.3833 0.3833 0.1893 0.1773 0.1773 0.2024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1133.80819664
-Hartree energ DENC = -3365.68016137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 297.46062018
PAW double counting = 4633.08054029 -4671.23164703
entropy T*S EENTRO = -0.07676127
eigenvalues EBANDS = -901.16935790
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -35.10499430 eV
energy without entropy = -35.02823303 energy(sigma->0) = -35.07940721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.7097188E+01 (-0.1096825E-01)
number of electron 63.0000003 magnetization
augmentation part 7.9523766 magnetization
Broyden mixing:
rms(total) = 0.43297E+01 rms(broyden)= 0.43297E+01
rms(prec ) = 0.66522E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6798
1.8393 1.1348 1.1348 0.2055 0.1782 0.1782 0.4464 0.3217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1133.80819664
-Hartree energ DENC = -3368.48329100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 297.62381401
PAW double counting = 4630.42748726 -4668.88706844
entropy T*S EENTRO = -0.07868655
eigenvalues EBANDS = -905.31621037
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -42.20218229 eV
energy without entropy = -42.12349574 energy(sigma->0) = -42.17595344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3112873E+02 (-0.1683714E+00)
number of electron 63.0000002 magnetization
augmentation part 8.0271811 magnetization
Broyden mixing:
rms(total) = 0.46540E+01 rms(broyden)= 0.46540E+01
rms(prec ) = 0.71164E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6777
1.8048 1.3107 1.3107 0.2059 0.4238 0.4238 0.1782 0.1782 0.2632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1133.80819664
-Hartree energ DENC = -3382.67207499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 298.49610302
PAW double counting = 4653.82684451 -4693.47899352
entropy T*S EENTRO = -0.05784660
eigenvalues EBANDS = -921.95671812
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -73.33091291 eV
energy without entropy = -73.27306631 energy(sigma->0) = -73.31163071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.1093868E+02 (-0.1861087E-01)
number of electron 63.0000002 magnetization
augmentation part 8.0477394 magnetization
Broyden mixing:
rms(total) = 0.47498E+01 rms(broyden)= 0.47498E+01
rms(prec ) = 0.72581E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8074
1.8434 1.8012 1.8012 0.6790 0.6790 0.2061 0.1781 0.1781 0.4064 0.3012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1133.80819664
-Hartree energ DENC = -3388.28865656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 298.81478493
PAW double counting = 4658.89761169 -4698.96109308
entropy T*S EENTRO = -0.06107107
eigenvalues EBANDS = -927.18294101
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.26959229 eV
energy without entropy = -84.20852122 energy(sigma->0) = -84.24923527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.1287028E+02 (-0.4624003E-01)
number of electron 63.0000002 magnetization
augmentation part 8.0725585 magnetization
Broyden mixing:
rms(total) = 0.48669E+01 rms(broyden)= 0.48669E+01
rms(prec ) = 0.74210E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7330
1.8440 1.7924 1.7924 0.6776 0.6776 0.2061 0.1781 0.1781 0.4063 0.3012
0.0093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1133.80819664
-Hartree energ DENC = -3397.04260797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.25669666
PAW double counting = 4678.57630980 -4718.99555584
entropy T*S EENTRO = -0.05096432
eigenvalues EBANDS = -931.39552407
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.13987294 eV
energy without entropy = -97.08890862 energy(sigma->0) = -97.12288483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.7100269E+02 (-0.1497389E+02)
number of electron 62.9999884 magnetization
augmentation part 8.5320799 magnetization
Broyden mixing:
rms(total) = 0.11591E+01 rms(broyden)= 0.11418E+01
rms(prec ) = 0.15802E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7278
1.6835 1.6835 1.8571 0.5596 0.7289 0.7289 0.2061 0.4121 0.1781 0.1781
0.2979 0.2201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1133.80819664
-Hartree energ DENC = -3341.60334314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 296.19702331
PAW double counting = 4592.12244612 -4629.39067435
entropy T*S EENTRO = 0.03933639
eigenvalues EBANDS = -916.01374902
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -26.13718790 eV
energy without entropy = -26.17652429 energy(sigma->0) = -26.15030003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.4245101E+01 (-0.4176626E+01)
number of electron 62.9999867 magnetization
augmentation part 8.7725334 magnetization
Broyden mixing:
rms(total) = 0.13255E+01 rms(broyden)= 0.13242E+01
rms(prec ) = 0.18170E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8104
2.0923 2.0923 2.0236 0.7077 0.7952 0.7952 0.2061 0.1781 0.1781 0.4210
0.4210 0.3122 0.3122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1133.80819664
-Hartree energ DENC = -3340.73685701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 296.12197201
PAW double counting = 4605.17165238 -4642.20014321
entropy T*S EENTRO = 0.04176080
eigenvalues EBANDS = -921.29244676
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -30.38228900 eV
energy without entropy = -30.42404979 energy(sigma->0) = -30.39620926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2918484E+02 (-0.4583390E+01)
number of electron 63.0000016 magnetization
augmentation part 7.8110009 magnetization
Broyden mixing:
rms(total) = 0.46228E+01 rms(broyden)= 0.46182E+01
rms(prec ) = 0.70880E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8577
2.0712 1.9559 1.9559 1.7103 0.9266 0.9266 0.2061 0.4839 0.1781 0.1781
0.3553 0.3067 0.3766 0.3766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1133.80819664
-Hartree energ DENC = -3384.45725229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 298.59024688
PAW double counting = 4708.99765500 -4748.43393053
entropy T*S EENTRO = -0.05626944
eigenvalues EBANDS = -906.71934888
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.56712646 eV
energy without entropy = -59.51085702 energy(sigma->0) = -59.54836998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.5485318E+01 (-0.3206793E+00)
number of electron 63.0000002 magnetization
augmentation part 7.9692860 magnetization
Broyden mixing:
rms(total) = 0.45176E+01 rms(broyden)= 0.45174E+01
rms(prec ) = 0.68517E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9277
3.4634 2.4528 1.3050 1.3050 1.1302 1.1302 0.2061 0.5415 0.5415 0.1781
0.1781 0.4082 0.4082 0.3608 0.3064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1133.80819664
-Hartree energ DENC = -3383.58916263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 298.46793215
PAW double counting = 4740.14060961 -4779.29211803
entropy T*S EENTRO = -0.07003395
eigenvalues EBANDS = -902.25080832
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.08180837 eV
energy without entropy = -54.01177441 energy(sigma->0) = -54.05846371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.2658801E+02 (-0.3357463E+00)
number of electron 62.9999863 magnetization
augmentation part 8.5001321 magnetization
Broyden mixing:
rms(total) = 0.12883E+01 rms(broyden)= 0.12774E+01
rms(prec ) = 0.20678E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8716
3.4786 2.4560 1.3011 1.3011 1.1326 1.1326 0.2061 0.5432 0.5432 0.1781
0.1781 0.4090 0.4090 0.3600 0.3065 0.0105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1133.80819664
-Hartree energ DENC = -3361.58635869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 297.28027324
PAW double counting = 4723.02633049 -4760.89761930
entropy T*S EENTRO = 0.02053080
eigenvalues EBANDS = -897.84872608
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -27.49379674 eV
energy without entropy = -27.51432754 energy(sigma->0) = -27.50064034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.5265379E+00 (-0.9233908E-01)
number of electron 62.9999872 magnetization
augmentation part 8.5206904 magnetization
Broyden mixing:
rms(total) = 0.99117E+00 rms(broyden)= 0.98989E+00
rms(prec ) = 0.16093E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8270
3.4760 2.4535 1.3009 1.3009 1.1347 1.1347 0.2061 0.5441 0.5441 0.4065
0.4065 0.1781 0.1781 0.3619 0.3063 0.0629 0.0629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1133.80819664
-Hartree energ DENC = -3363.29261981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 297.25150433
PAW double counting = 4726.47046402 -4764.44265718
entropy T*S EENTRO = -0.02783844
eigenvalues EBANDS = -895.43788455
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -26.96725883 eV
energy without entropy = -26.93942039 energy(sigma->0) = -26.95797935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.5710506E+00 (-0.2253356E-01)
number of electron 62.9999866 magnetization
augmentation part 8.5190361 magnetization
Broyden mixing:
rms(total) = 0.11550E+01 rms(broyden)= 0.11549E+01
rms(prec ) = 0.18784E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8143
3.4110 2.4394 1.3164 1.3164 1.1397 1.1397 0.2061 0.5341 0.5341 0.4281
0.4281 0.1781 0.1781 0.3551 0.3074 0.3291 0.3291 0.0881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1133.80819664
-Hartree energ DENC = -3361.34472279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 297.14486893
PAW double counting = 4726.89085644 -4764.70625855
entropy T*S EENTRO = -0.01446824
eigenvalues EBANDS = -898.02035799
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -27.53830940 eV
energy without entropy = -27.52384116 energy(sigma->0) = -27.53348665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------