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 23:31:44
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 0.585 0.273 0.849-
2 0.357 0.585 0.177-
3 0.468 0.846 0.243-
4 0.036 0.395 0.837-
5 0.234 0.063 0.201-
6 0.507 0.774 0.766-
7 0.826 0.897 0.896-
8 0.285 0.390 0.892-
9 0.163 0.827 0.908-
10 0.390 0.617 0.958-
11 0.413 0.766 0.624-
12 0.447 0.956 0.569-
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)
0.584578540 0.272677390 0.849461740
0.356835020 0.584728020 0.176868540
0.468289330 0.846306200 0.243149620
0.035674390 0.394838950 0.837337890
0.233665580 0.062792940 0.201418730
0.506703430 0.773989030 0.765642540
0.825939530 0.897080970 0.895656290
0.284931710 0.390156730 0.892025710
0.163283180 0.826717370 0.907986720
0.390255220 0.617399770 0.957622370
0.412874260 0.765899170 0.623592450
0.447063210 0.955768270 0.569363150
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)
0.58457854 0.27267739 0.84946174
0.35683502 0.58472802 0.17686854
0.46828933 0.84630620 0.24314962
0.03567439 0.39483895 0.83733789
0.23366558 0.06279294 0.20141873
0.50670343 0.77398903 0.76564254
0.82593953 0.89708097 0.89565629
0.28493171 0.39015673 0.89202571
0.16328318 0.82671737 0.90798672
0.39025522 0.61739977 0.95762237
0.41287426 0.76589917 0.62359245
0.44706321 0.95576827 0.56936315
position of ions in cartesian coordinates (Angst):
5.84578540 2.18141912 6.79569392
3.56835020 4.67782416 1.41494832
4.68289330 6.77044960 1.94519696
0.35674390 3.15871160 6.69870312
2.33665580 0.50234352 1.61134984
5.06703430 6.19191224 6.12514032
8.25939530 7.17664776 7.16525032
2.84931710 3.12125384 7.13620568
1.63283180 6.61373896 7.26389376
3.90255220 4.93919816 7.66097896
4.12874260 6.12719336 4.98873960
4.47063210 7.64614616 4.55490520
--------------------------------------------------------------------------------------------------------
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 65904. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1269. 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 1342
Maximum index for augmentation-charges 392 (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) : 0.5497013E+03 (-0.2124522E+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 = -1054.13849489
-Hartree energ DENC = -3441.91214519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 290.47309222
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = 0.00322620
eigenvalues EBANDS = -313.60730916
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 549.70130975 eV
energy without entropy = 549.69808355 energy(sigma->0) = 549.70023435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.4925551E+03 (-0.4693667E+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 = -1054.13849489
-Hartree energ DENC = -3441.91214519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 290.47309222
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.00651627
eigenvalues EBANDS = -806.15270679
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 57.14616965 eV
energy without entropy = 57.15268592 energy(sigma->0) = 57.14834174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.9630580E+02 (-0.9234911E+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 = -1054.13849489
-Hartree energ DENC = -3441.91214519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 290.47309222
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05316019
eigenvalues EBANDS = -902.41185816
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.15962563 eV
energy without entropy = -39.10646545 energy(sigma->0) = -39.14190557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.3027369E+01 (-0.2973127E+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 = -1054.13849489
-Hartree energ DENC = -3441.91214519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 290.47309222
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05580534
eigenvalues EBANDS = -905.43658199
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -42.18699462 eV
energy without entropy = -42.13118928 energy(sigma->0) = -42.16839284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.1417390E+00 (-0.1414846E+00)
number of electron 62.9999809 magnetization
augmentation part 9.8075511 magnetization
Broyden mixing:
rms(total) = 0.21550E+01 rms(broyden)= 0.21539E+01
rms(prec ) = 0.36978E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1054.13849489
-Hartree energ DENC = -3441.91214519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 290.47309222
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05572154
eigenvalues EBANDS = -905.57840483
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -42.32873366 eV
energy without entropy = -42.27301212 energy(sigma->0) = -42.31015981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.2033865E+02 (-0.1017137E+02)
number of electron 62.9999957 magnetization
augmentation part 5.1039417 magnetization
Broyden mixing:
rms(total) = 0.68725E+01 rms(broyden)= 0.68686E+01
rms(prec ) = 0.11081E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2224
0.2224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1054.13849489
-Hartree energ DENC = -3612.38886962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 298.03393407
PAW double counting = 4452.73198555 -4494.26297118
entropy T*S EENTRO = -0.07263335
eigenvalues EBANDS = -758.89030863
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.66738861 eV
energy without entropy = -62.59475526 energy(sigma->0) = -62.64317749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.3026698E+02 (-0.1476256E+02)
number of electron 62.9999755 magnetization
augmentation part 7.9583082 magnetization
Broyden mixing:
rms(total) = 0.40316E+01 rms(broyden)= 0.40267E+01
rms(prec ) = 0.60316E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1843
0.2219 0.1467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1054.13849489
-Hartree energ DENC = -3513.64236484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.70908720
PAW double counting = 4303.25492850 -4341.92901923
entropy T*S EENTRO = -0.01401618
eigenvalues EBANDS = -825.96049680
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -32.40040680 eV
energy without entropy = -32.38639062 energy(sigma->0) = -32.39573474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.2628546E+01 (-0.2246760E+01)
number of electron 62.9999820 magnetization
augmentation part 9.0526551 magnetization
Broyden mixing:
rms(total) = 0.17984E+01 rms(broyden)= 0.17948E+01
rms(prec ) = 0.30317E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2366
0.4077 0.1511 0.1511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1054.13849489
-Hartree energ DENC = -3503.84855568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.01896055
PAW double counting = 4290.11073712 -4328.39393593
entropy T*S EENTRO = -0.01750584
eigenvalues EBANDS = -832.82303572
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -29.77186095 eV
energy without entropy = -29.75435511 energy(sigma->0) = -29.76602567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.3064901E+01 (-0.2194427E+00)
number of electron 62.9999821 magnetization
augmentation part 9.2247185 magnetization
Broyden mixing:
rms(total) = 0.15826E+01 rms(broyden)= 0.15822E+01
rms(prec ) = 0.28498E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4030
0.9102 0.1735 0.1735 0.3548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1054.13849489
-Hartree energ DENC = -3504.39695304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.84663545
PAW double counting = 4302.66013112 -4340.65038189
entropy T*S EENTRO = 0.01853658
eigenvalues EBANDS = -829.36640296
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -26.70696018 eV
energy without entropy = -26.72549676 energy(sigma->0) = -26.71313904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4837629E+00 (-0.8706422E+00)
number of electron 62.9999900 magnetization
augmentation part 7.7458365 magnetization
Broyden mixing:
rms(total) = 0.43842E+01 rms(broyden)= 0.43827E+01
rms(prec ) = 0.68824E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3070
0.7984 0.3733 0.1729 0.1729 0.0174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1054.13849489
-Hartree energ DENC = -3517.04128506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.09200634
PAW double counting = 4341.56279540 -4379.38195161
entropy T*S EENTRO = -0.04739837
eigenvalues EBANDS = -817.55636436
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -27.19072310 eV
energy without entropy = -27.14332473 energy(sigma->0) = -27.17492364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.3810464E+01 (-0.1720791E+00)
number of electron 62.9999826 magnetization
augmentation part 8.9762450 magnetization
Broyden mixing:
rms(total) = 0.14204E+01 rms(broyden)= 0.14170E+01
rms(prec ) = 0.25086E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3073
0.6377 0.6377 0.2125 0.1560 0.1560 0.0439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1054.13849489
-Hartree energ DENC = -3513.16850692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.04345628
PAW double counting = 4330.80769305 -4368.62994867
entropy T*S EENTRO = 0.08004756
eigenvalues EBANDS = -817.69447532
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.38025946 eV
energy without entropy = -23.46030702 energy(sigma->0) = -23.40694198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8022960E+00 (-0.1869006E-01)
number of electron 62.9999827 magnetization
augmentation part 8.9906571 magnetization
Broyden mixing:
rms(total) = 0.13746E+01 rms(broyden)= 0.13744E+01
rms(prec ) = 0.24600E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4101
0.7967 0.7967 0.6205 0.2753 0.1708 0.1708 0.0396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1054.13849489
-Hartree energ DENC = -3514.09786778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.96633783
PAW double counting = 4333.77754570 -4371.52376468
entropy T*S EENTRO = 0.11042717
eigenvalues EBANDS = -815.99211627
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22.57796347 eV
energy without entropy = -22.68839064 energy(sigma->0) = -22.61477253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.6179200E+00 (-0.7410213E+00)
number of electron 62.9999794 magnetization
augmentation part 7.7437886 magnetization
Broyden mixing:
rms(total) = 0.33205E+01 rms(broyden)= 0.33165E+01
rms(prec ) = 0.50659E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3930
0.9071 0.9071 0.6005 0.2777 0.1705 0.1705 0.0398 0.0707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1054.13849489
-Hartree energ DENC = -3519.98636909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.96534218
PAW double counting = 4348.97790799 -4386.51521101
entropy T*S EENTRO = -0.02443267
eigenvalues EBANDS = -809.55875539
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -21.96004344 eV
energy without entropy = -21.93561076 energy(sigma->0) = -21.95189921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.1119548E+01 (-0.1614243E+00)
number of electron 62.9999791 magnetization
augmentation part 8.3558033 magnetization
Broyden mixing:
rms(total) = 0.21770E+01 rms(broyden)= 0.21763E+01
rms(prec ) = 0.33532E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3832
0.9772 0.7954 0.7954 0.2914 0.1606 0.1606 0.1537 0.0397 0.0744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1054.13849489
-Hartree energ DENC = -3517.62018889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.99722529
PAW double counting = 4343.70989860 -4381.18176650
entropy T*S EENTRO = 0.02669797
eigenvalues EBANDS = -810.95383636
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20.84049534 eV
energy without entropy = -20.86719330 energy(sigma->0) = -20.84939466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3772722E+00 (-0.2585651E+00)
number of electron 62.9999887 magnetization
augmentation part 7.4533712 magnetization
Broyden mixing:
rms(total) = 0.21671E+01 rms(broyden)= 0.21627E+01
rms(prec ) = 0.34571E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3478
0.9333 0.8281 0.8281 0.2872 0.1584 0.1584 0.1638 0.0397 0.0691 0.0121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1054.13849489
-Hartree energ DENC = -3519.35264724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.85142869
PAW double counting = 4348.47733154 -4385.76708390
entropy T*S EENTRO = -0.15796719
eigenvalues EBANDS = -808.69575957
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20.46322312 eV
energy without entropy = -20.30525593 energy(sigma->0) = -20.41056739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.1915263E+00 (-0.7477331E-01)
number of electron 62.9999891 magnetization
augmentation part 7.4971678 magnetization
Broyden mixing:
rms(total) = 0.19512E+01 rms(broyden)= 0.19506E+01
rms(prec ) = 0.30950E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3343
0.9669 0.8467 0.8467 0.2821 0.1954 0.1588 0.1588 0.0997 0.0397 0.0619
0.0211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1054.13849489
-Hartree energ DENC = -3519.09988391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.89844864
PAW double counting = 4348.74093860 -4386.00798788
entropy T*S EENTRO = -0.24384890
eigenvalues EBANDS = -808.74083798
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20.27169687 eV
energy without entropy = -20.02784797 energy(sigma->0) = -20.19041390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.4923860E-01 (-0.3744091E-02)
number of electron 62.9999890 magnetization
augmentation part 7.5447915 magnetization
Broyden mixing:
rms(total) = 0.18591E+01 rms(broyden)= 0.18590E+01
rms(prec ) = 0.29140E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3065
0.9473 0.8583 0.8583 0.2812 0.1947 0.1586 0.1586 0.0966 0.0397 0.0616
0.0210 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1054.13849489
-Hartree energ DENC = -3518.92636065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.88119663
PAW double counting = 4348.41182195 -4385.67714584
entropy T*S EENTRO = -0.22844301
eigenvalues EBANDS = -808.86500190
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20.22245827 eV
energy without entropy = -19.99401526 energy(sigma->0) = -20.14631060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1548798E+00 (-0.5184990E-01)
number of electron 62.9999878 magnetization
augmentation part 7.7543635 magnetization
Broyden mixing:
rms(total) = 0.15780E+01 rms(broyden)= 0.15776E+01
rms(prec ) = 0.24012E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3044
0.9571 0.9571 0.8196 0.1904 0.2813 0.1693 0.1693 0.1182 0.1182 0.0396
0.0585 0.0585 0.0199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1054.13849489
-Hartree energ DENC = -3518.06549522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.86490372
PAW double counting = 4345.89444296 -4383.15888095
entropy T*S EENTRO = -0.20846141
eigenvalues EBANDS = -809.57556208
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20.06757842 eV
energy without entropy = -19.85911701 energy(sigma->0) = -19.99809129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.6781161E-01 (-0.1138726E+00)
number of electron 62.9999891 magnetization
augmentation part 8.2076716 magnetization
Broyden mixing:
rms(total) = 0.14722E+01 rms(broyden)= 0.14712E+01
rms(prec ) = 0.21449E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2994
0.9804 0.9804 0.8089 0.1611 0.1611 0.2800 0.1744 0.1744 0.1554 0.1554
0.0396 0.0533 0.0470 0.0197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1054.13849489
-Hartree energ DENC = -3515.80535384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.76789699
PAW double counting = 4341.05687457 -4378.27712977
entropy T*S EENTRO = -0.07470434
eigenvalues EBANDS = -811.98444820
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20.13539004 eV
energy without entropy = -20.06068570 energy(sigma->0) = -20.11048859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.8810855E-02 (-0.7763533E-03)
number of electron 62.9999891 magnetization
augmentation part 8.2077352 magnetization
Broyden mixing:
rms(total) = 0.14737E+01 rms(broyden)= 0.14737E+01
rms(prec ) = 0.21478E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2777
0.9583 0.9583 0.8381 0.2807 0.1746 0.1746 0.1570 0.1570 0.1143 0.0972
0.0972 0.0537 0.0396 0.0456 0.0197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1054.13849489
-Hartree energ DENC = -3515.80388219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.76210062
PAW double counting = 4341.05235125 -4378.27301338
entropy T*S EENTRO = -0.07422140
eigenvalues EBANDS = -811.98901035
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20.14420089 eV
energy without entropy = -20.06997950 energy(sigma->0) = -20.11946043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.6293917E-01 (-0.3659774E-02)
number of electron 62.9999890 magnetization
augmentation part 8.2821596 magnetization
Broyden mixing:
rms(total) = 0.13463E+01 rms(broyden)= 0.13462E+01
rms(prec ) = 0.19669E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3158
1.0543 0.8960 0.8960 0.3638 0.3638 0.2745 0.1773 0.1773 0.1759 0.1759
0.1701 0.1701 0.0542 0.0395 0.0439 0.0197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1054.13849489
-Hartree energ DENC = -3515.76766684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.77078436
PAW double counting = 4341.56353192 -4378.79602511
entropy T*S EENTRO = -0.01114038
eigenvalues EBANDS = -812.02222023
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20.08126172 eV
energy without entropy = -20.07012134 energy(sigma->0) = -20.07754826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.2192977E+00 (-0.1967826E-01)
number of electron 62.9999891 magnetization
augmentation part 7.9287671 magnetization
Broyden mixing:
rms(total) = 0.18702E+01 rms(broyden)= 0.18696E+01
rms(prec ) = 0.28072E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3362
1.3831 0.7947 0.7947 0.4522 0.4522 0.2647 0.2647 0.2769 0.2148 0.1647
0.1647 0.1649 0.1649 0.0542 0.0395 0.0438 0.0197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1054.13849489
-Hartree energ DENC = -3516.01565535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.73885992
PAW double counting = 4341.59818759 -4378.75350165
entropy T*S EENTRO = -0.20532236
eigenvalues EBANDS = -811.84460217
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20.30055946 eV
energy without entropy = -20.09523711 energy(sigma->0) = -20.23211868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------