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 23:31:43
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 0.331 0.480 0.025- 7 1.55
2 0.520 0.348 0.198-
3 0.257 0.900 0.734-
4 0.758 0.192 0.842- 5 1.43
5 0.820 0.076 0.731- 4 1.43
6 0.371 0.693 0.416-
7 0.184 0.496 0.081- 1 1.55
8 0.974 0.107 0.478-
9 0.145 0.098 0.129-
10 0.218 0.805 0.257-
11 0.447 0.746 0.573-
12 0.484 0.942 0.519-
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)
0.331172330 0.480046630 0.024810780
0.519525770 0.348462350 0.197505640
0.257104970 0.900443680 0.733525260
0.758479820 0.191917990 0.842445270
0.820147300 0.075753660 0.731307280
0.370745200 0.693451160 0.415905680
0.183802580 0.495589010 0.081366040
0.974240770 0.107257020 0.478488160
0.145072620 0.097544960 0.128852330
0.218015630 0.805249060 0.257351000
0.446604140 0.745634050 0.573060280
0.484109970 0.942456580 0.519225300
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)
0.33117233 0.48004663 0.02481078
0.51952577 0.34846235 0.19750564
0.25710497 0.90044368 0.73352526
0.75847982 0.19191799 0.84244527
0.82014730 0.07575366 0.73130728
0.37074520 0.69345116 0.41590568
0.18380258 0.49558901 0.08136604
0.97424077 0.10725702 0.47848816
0.14507262 0.09754496 0.12885233
0.21801563 0.80524906 0.25735100
0.44660414 0.74563405 0.57306028
0.48410997 0.94245658 0.51922530
position of ions in cartesian coordinates (Angst):
3.31172330 3.84037304 0.19848624
5.19525770 2.78769880 1.58004512
2.57104970 7.20354944 5.86820208
7.58479820 1.53534392 6.73956216
8.20147300 0.60602928 5.85045824
3.70745200 5.54760928 3.32724544
1.83802580 3.96471208 0.65092832
9.74240770 0.85805616 3.82790528
1.45072620 0.78035968 1.03081864
2.18015630 6.44199248 2.05880800
4.46604140 5.96507240 4.58448224
4.84109970 7.53965264 4.15380240
--------------------------------------------------------------------------------------------------------
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 65903. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1268. 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 393 (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 : 720
total energy-change (2. order) : 0.5368379E+03 (-0.2152847E+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 = -1114.80073713
-Hartree energ DENC = -3370.83058879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 291.86294017
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.01371031
eigenvalues EBANDS = -338.26292141
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 536.83792311 eV
energy without entropy = 536.85163342 energy(sigma->0) = 536.84249321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.4793511E+03 (-0.4571324E+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 = -1114.80073713
-Hartree energ DENC = -3370.83058879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 291.86294017
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = 0.00308121
eigenvalues EBANDS = -817.63085440
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 57.48678163 eV
energy without entropy = 57.48370042 energy(sigma->0) = 57.48575456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.9346712E+02 (-0.8898269E+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 = -1114.80073713
-Hartree energ DENC = -3370.83058879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 291.86294017
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05021018
eigenvalues EBANDS = -911.04468698
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -35.98034234 eV
energy without entropy = -35.93013216 energy(sigma->0) = -35.96360561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.3108041E+01 (-0.3042155E+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 = -1114.80073713
-Hartree energ DENC = -3370.83058879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 291.86294017
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05270389
eigenvalues EBANDS = -914.15023390
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.08838296 eV
energy without entropy = -39.03567908 energy(sigma->0) = -39.07081500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.1207043E+00 (-0.1198770E+00)
number of electron 62.9999667 magnetization
augmentation part 9.3368073 magnetization
Broyden mixing:
rms(total) = 0.19409E+01 rms(broyden)= 0.19366E+01
rms(prec ) = 0.30699E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1114.80073713
-Hartree energ DENC = -3370.83058879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 291.86294017
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05280068
eigenvalues EBANDS = -914.27084144
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.20908730 eV
energy without entropy = -39.15628662 energy(sigma->0) = -39.19148707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.1176856E+02 (-0.7742840E+01)
number of electron 62.9999858 magnetization
augmentation part 6.0246426 magnetization
Broyden mixing:
rms(total) = 0.56786E+01 rms(broyden)= 0.56757E+01
rms(prec ) = 0.89427E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2333
0.2333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1114.80073713
-Hartree energ DENC = -3484.86045994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 296.86406712
PAW double counting = 4387.13507246 -4427.12132778
entropy T*S EENTRO = -0.10076707
eigenvalues EBANDS = -814.41346518
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -50.97764807 eV
energy without entropy = -50.87688101 energy(sigma->0) = -50.94405905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.2045205E+02 (-0.1027147E+02)
number of electron 62.9999684 magnetization
augmentation part 8.9358899 magnetization
Broyden mixing:
rms(total) = 0.14257E+01 rms(broyden)= 0.14183E+01
rms(prec ) = 0.23414E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5024
0.8056 0.1992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1114.80073713
-Hartree energ DENC = -3410.16108752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.90765835
PAW double counting = 4290.33068450 -4328.20275656
entropy T*S EENTRO = -0.00734737
eigenvalues EBANDS = -867.91198621
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -30.52560250 eV
energy without entropy = -30.51825513 energy(sigma->0) = -30.52315338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.2819534E+01 (-0.2196858E+00)
number of electron 62.9999683 magnetization
augmentation part 8.9682161 magnetization
Broyden mixing:
rms(total) = 0.12875E+01 rms(broyden)= 0.12871E+01
rms(prec ) = 0.21995E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8265
1.6738 0.2085 0.5974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1114.80073713
-Hartree energ DENC = -3417.19480567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.84124159
PAW double counting = 4338.97111530 -4376.55507797
entropy T*S EENTRO = -0.00889236
eigenvalues EBANDS = -858.27888138
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -27.70606817 eV
energy without entropy = -27.69717581 energy(sigma->0) = -27.70310405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) : 0.3968047E+01 (-0.2962655E+00)
number of electron 62.9999729 magnetization
augmentation part 8.1523293 magnetization
Broyden mixing:
rms(total) = 0.18770E+01 rms(broyden)= 0.18751E+01
rms(prec ) = 0.29001E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6261
1.6904 0.5923 0.2086 0.0129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1114.80073713
-Hartree energ DENC = -3434.52114787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 294.23509731
PAW double counting = 4414.49257242 -4451.80617629
entropy T*S EENTRO = -0.15525565
eigenvalues EBANDS = -837.50234387
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.73802165 eV
energy without entropy = -23.58276600 energy(sigma->0) = -23.68626977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3646217E+00 (-0.1628423E+00)
number of electron 62.9999694 magnetization
augmentation part 8.6020326 magnetization
Broyden mixing:
rms(total) = 0.75452E+00 rms(broyden)= 0.75284E+00
rms(prec ) = 0.12583E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5579
1.7174 0.6721 0.2077 0.1613 0.0309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1114.80073713
-Hartree energ DENC = -3434.09379503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 294.26646149
PAW double counting = 4413.08795062 -4450.39247377
entropy T*S EENTRO = 0.01726332
eigenvalues EBANDS = -837.77803886
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.37339992 eV
energy without entropy = -23.39066324 energy(sigma->0) = -23.37915436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) : 0.2607130E+00 (-0.1052058E+00)
number of electron 62.9999721 magnetization
augmentation part 8.1270810 magnetization
Broyden mixing:
rms(total) = 0.12494E+01 rms(broyden)= 0.12487E+01
rms(prec ) = 0.18589E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4773
1.7317 0.6776 0.2077 0.1808 0.0258 0.0402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1114.80073713
-Hartree energ DENC = -3436.14260215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 294.26979887
PAW double counting = 4419.08671592 -4456.33388424
entropy T*S EENTRO = -0.20588524
eigenvalues EBANDS = -835.30606235
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.11268689 eV
energy without entropy = -22.90680165 energy(sigma->0) = -23.04405848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.3769952E-01 (-0.1659486E-02)
number of electron 62.9999721 magnetization
augmentation part 8.1346416 magnetization
Broyden mixing:
rms(total) = 0.12293E+01 rms(broyden)= 0.12293E+01
rms(prec ) = 0.18288E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4474
1.8624 0.6135 0.2085 0.1602 0.1602 0.1034 0.0234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1114.80073713
-Hartree energ DENC = -3436.11756639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 294.29489804
PAW double counting = 4419.01376108 -4456.26050896
entropy T*S EENTRO = -0.20414293
eigenvalues EBANDS = -835.32066052
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.07498737 eV
energy without entropy = -22.87084445 energy(sigma->0) = -23.00693973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.5495765E+00 (-0.7365510E-01)
number of electron 62.9999754 magnetization
augmentation part 7.5468572 magnetization
Broyden mixing:
rms(total) = 0.29468E+01 rms(broyden)= 0.29461E+01
rms(prec ) = 0.47032E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4076
1.8594 0.6234 0.1734 0.1734 0.2077 0.1722 0.0286 0.0221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1114.80073713
-Hartree energ DENC = -3437.84317126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 294.30055775
PAW double counting = 4424.66531239 -4461.83810495
entropy T*S EENTRO = -0.15327760
eigenvalues EBANDS = -834.27511254
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.62456390 eV
energy without entropy = -23.47128630 energy(sigma->0) = -23.57347137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1343228E+00 (-0.6182885E-02)
number of electron 62.9999761 magnetization
augmentation part 7.4930718 magnetization
Broyden mixing:
rms(total) = 0.32401E+01 rms(broyden)= 0.32401E+01
rms(prec ) = 0.51951E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4091
1.8575 0.6361 0.3117 0.3117 0.2081 0.2081 0.0855 0.0229 0.0404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1114.80073713
-Hartree energ DENC = -3437.87836768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 294.34619398
PAW double counting = 4425.18496673 -4462.35872791
entropy T*S EENTRO = -0.11626333
eigenvalues EBANDS = -834.45592085
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.75888674 eV
energy without entropy = -23.64262341 energy(sigma->0) = -23.72013230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.1454927E+00 (-0.7472380E-02)
number of electron 62.9999750 magnetization
augmentation part 7.6460123 magnetization
Broyden mixing:
rms(total) = 0.29247E+01 rms(broyden)= 0.29246E+01
rms(prec ) = 0.46971E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3884
1.8633 0.6304 0.3691 0.3691 0.2085 0.2085 0.0875 0.0875 0.0373 0.0229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1114.80073713
-Hartree energ DENC = -3437.24779488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 294.33841399
PAW double counting = 4423.06822327 -4460.23259329
entropy T*S EENTRO = -0.14300672
eigenvalues EBANDS = -834.91586876
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.61339409 eV
energy without entropy = -23.47038736 energy(sigma->0) = -23.56572518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.6265228E-01 (-0.4800764E-03)
number of electron 62.9999751 magnetization
augmentation part 7.6282493 magnetization
Broyden mixing:
rms(total) = 0.29899E+01 rms(broyden)= 0.29899E+01
rms(prec ) = 0.48093E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4000
1.8904 0.6339 0.4050 0.3529 0.3529 0.2260 0.1974 0.1810 0.0995 0.0381
0.0229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1114.80073713
-Hartree energ DENC = -3437.36493172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 294.33511318
PAW double counting = 4423.80203979 -4460.97194080
entropy T*S EENTRO = -0.12991689
eigenvalues EBANDS = -834.86564224
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.67604637 eV
energy without entropy = -23.54612947 energy(sigma->0) = -23.63274074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2606869E+00 (-0.4263107E-02)
number of electron 62.9999760 magnetization
augmentation part 7.5136994 magnetization
Broyden mixing:
rms(total) = 0.33065E+01 rms(broyden)= 0.33064E+01
rms(prec ) = 0.53191E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3917
1.8913 0.6308 0.3649 0.3649 0.3269 0.3269 0.2520 0.2011 0.1829 0.0976
0.0229 0.0382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1114.80073713
-Hartree energ DENC = -3438.12927338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 294.37444049
PAW double counting = 4427.07752882 -4464.27003419
entropy T*S EENTRO = -0.09171144
eigenvalues EBANDS = -834.41691588
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.93673328 eV
energy without entropy = -23.84502183 energy(sigma->0) = -23.90616280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.2649931E+00 (-0.4206192E-02)
number of electron 62.9999760 magnetization
augmentation part 7.5073484 magnetization
Broyden mixing:
rms(total) = 0.32159E+01 rms(broyden)= 0.32158E+01
rms(prec ) = 0.51525E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5550
1.9096 1.1836 1.1836 0.5378 0.5378 0.6308 0.3451 0.3451 0.2049 0.1794
0.0968 0.0382 0.0229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1114.80073713
-Hartree energ DENC = -3437.84999427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 294.33410681
PAW double counting = 4424.46282595 -4461.60778201
entropy T*S EENTRO = -0.12798168
eigenvalues EBANDS = -834.40214731
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.67174020 eV
energy without entropy = -23.54375852 energy(sigma->0) = -23.62907964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.5338515E-01 (-0.1009590E+01)
number of electron 62.9999706 magnetization
augmentation part 8.4896798 magnetization
Broyden mixing:
rms(total) = 0.13699E+01 rms(broyden)= 0.13658E+01
rms(prec ) = 0.23813E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5451
2.1241 1.0866 1.0866 0.5327 0.5327 0.6284 0.4028 0.4028 0.2917 0.2035
0.1814 0.0968 0.0382 0.0229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1114.80073713
-Hartree energ DENC = -3431.61634963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.76413917
PAW double counting = 4388.77330356 -4425.30400002
entropy T*S EENTRO = -0.07309053
eigenvalues EBANDS = -840.78836020
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.72512536 eV
energy without entropy = -23.65203482 energy(sigma->0) = -23.70076185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.2741098E+00 (-0.1147028E+00)
number of electron 62.9999765 magnetization
augmentation part 7.6169405 magnetization
Broyden mixing:
rms(total) = 0.23402E+01 rms(broyden)= 0.23386E+01
rms(prec ) = 0.37779E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5095
2.0890 1.0537 1.0537 0.5395 0.5395 0.6236 0.4112 0.4112 0.3040 0.2035
0.1812 0.0968 0.0229 0.0382 0.0743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1114.80073713
-Hartree energ DENC = -3435.22793398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.78701454
PAW double counting = 4400.08663797 -4436.56331548
entropy T*S EENTRO = -0.26330471
eigenvalues EBANDS = -836.78934619
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.45101554 eV
energy without entropy = -23.18771083 energy(sigma->0) = -23.36324731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1907386E+00 (-0.1599834E+00)
number of electron 62.9999731 magnetization
augmentation part 8.1649260 magnetization
Broyden mixing:
rms(total) = 0.16747E+01 rms(broyden)= 0.16739E+01
rms(prec ) = 0.29081E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4978
2.1240 1.0907 1.0907 0.5468 0.5468 0.6599 0.3908 0.3908 0.3301 0.2038
0.1805 0.1612 0.0229 0.0382 0.0969 0.0900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1114.80073713
-Hartree energ DENC = -3434.00352084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.77721617
PAW double counting = 4391.50631301 -4427.86945562
entropy T*S EENTRO = -0.03822469
eigenvalues EBANDS = -838.15183729
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.26027695 eV
energy without entropy = -23.22205226 energy(sigma->0) = -23.24753539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1664531E+00 (-0.4238827E-02)
number of electron 62.9999732 magnetization
augmentation part 8.1621240 magnetization
Broyden mixing:
rms(total) = 0.17578E+01 rms(broyden)= 0.17578E+01
rms(prec ) = 0.30618E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4818
2.1043 1.0796 1.0796 0.6423 0.5469 0.5469 0.3897 0.3897 0.3341 0.2241
0.2241 0.2039 0.1802 0.0969 0.0229 0.0382 0.0877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1114.80073713
-Hartree energ DENC = -3434.30161021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.80504934
PAW double counting = 4391.07231734 -4427.42945939
entropy T*S EENTRO = -0.01677855
eigenvalues EBANDS = -838.07548084
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.42673000 eV
energy without entropy = -23.40995146 energy(sigma->0) = -23.42113716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.1338039E+00 (-0.2275880E-01)
number of electron 62.9999722 magnetization
augmentation part 8.2672416 magnetization
Broyden mixing:
rms(total) = 0.16062E+01 rms(broyden)= 0.16059E+01
rms(prec ) = 0.28179E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4789
2.1115 1.0953 1.0953 0.5389 0.5389 0.6266 0.3704 0.3704 0.3817 0.3817
0.3284 0.2036 0.1812 0.1545 0.0229 0.0382 0.0968 0.0844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1114.80073713
-Hartree energ DENC = -3432.82872138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.71707985
PAW double counting = 4384.71281937 -4421.00047897
entropy T*S EENTRO = -0.01102198
eigenvalues EBANDS = -839.40183528
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.29292609 eV
energy without entropy = -23.28190411 energy(sigma->0) = -23.28925209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------