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 2025.11.30 21:43:18
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 0.306 0.364 0.598-
2 0.435 0.600 0.749- 10 1.72
3 0.703 0.445 0.211-
4 0.359 0.269 0.128-
5 0.184 0.588 0.522- 6 1.49
6 0.275 0.616 0.378- 5 1.49
7 0.511 0.569 0.325-
8 0.611 0.409 0.414-
9 0.766 0.225 0.971-
10 0.571 0.482 0.694- 2 1.72
11 0.576 0.094 0.656-
12 0.351 0.859 0.673-
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 .
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)
0.305875230 0.363763030 0.597933440
0.434613220 0.599973290 0.749348490
0.703206910 0.444564790 0.210573830
0.359089630 0.268641480 0.127803540
0.183546270 0.588440940 0.522279450
0.275226350 0.616042560 0.378457940
0.511480030 0.569013280 0.324969140
0.611158000 0.408502250 0.413566190
0.766240060 0.224556970 0.970548340
0.570861590 0.481714120 0.693880900
0.576184950 0.094325550 0.655933170
0.350908830 0.858535620 0.672546820
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)
0.30587523 0.36376303 0.59793344
0.43461322 0.59997329 0.74934849
0.70320691 0.44456479 0.21057383
0.35908963 0.26864148 0.12780354
0.18354627 0.58844094 0.52227945
0.27522635 0.61604256 0.37845794
0.51148003 0.56901328 0.32496914
0.61115800 0.40850225 0.41356619
0.76624006 0.22455697 0.97054834
0.57086159 0.48171412 0.69388090
0.57618495 0.09432555 0.65593317
0.35090883 0.85853562 0.67254682
position of ions in cartesian coordinates (Angst):
3.05875230 2.91010424 4.78346752
4.34613220 4.79978632 5.99478792
7.03206910 3.55651832 1.68459064
3.59089630 2.14913184 1.02242832
1.83546270 4.70752752 4.17823560
2.75226350 4.92834048 3.02766352
5.11480030 4.55210624 2.59975312
6.11158000 3.26801800 3.30852952
7.66240060 1.79645576 7.76438672
5.70861590 3.85371296 5.55104720
5.76184950 0.75460440 5.24746536
3.50908830 6.86828496 5.38037456
--------------------------------------------------------------------------------------------------------
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 65905. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1270. 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 1347
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) : 0.5727507E+03 (-0.2109205E+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 = -488.75265921
-Hartree energ DENC = -3999.00794378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.13325973
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = 0.01469685
eigenvalues EBANDS = -300.51957594
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 572.75071823 eV
energy without entropy = 572.73602138 energy(sigma->0) = 572.74581928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.5064018E+03 (-0.4892734E+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 = -488.75265921
-Hartree energ DENC = -3999.00794378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.13325973
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.00892400
eigenvalues EBANDS = -806.89775690
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 66.34891642 eV
energy without entropy = 66.35784042 energy(sigma->0) = 66.35189109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.9850090E+02 (-0.9314251E+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 = -488.75265921
-Hartree energ DENC = -3999.00794378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.13325973
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.04622425
eigenvalues EBANDS = -905.36135347
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -32.15198040 eV
energy without entropy = -32.10575615 energy(sigma->0) = -32.13657232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.3472097E+01 (-0.3331495E+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 = -488.75265921
-Hartree energ DENC = -3999.00794378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.13325973
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.03581083
eigenvalues EBANDS = -908.84386383
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -35.62407734 eV
energy without entropy = -35.58826650 energy(sigma->0) = -35.61214039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.1486227E+00 (-0.1481239E+00)
number of electron 62.9999927 magnetization
augmentation part 9.2540679 magnetization
Broyden mixing:
rms(total) = 0.19379E+01 rms(broyden)= 0.19329E+01
rms(prec ) = 0.29390E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -488.75265921
-Hartree energ DENC = -3999.00794378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.13325973
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.01665652
eigenvalues EBANDS = -909.01164085
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -35.77270005 eV
energy without entropy = -35.75604353 energy(sigma->0) = -35.76714787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.9534406E+01 (-0.7640223E+01)
number of electron 62.9999896 magnetization
augmentation part 6.3632991 magnetization
Broyden mixing:
rms(total) = 0.60848E+01 rms(broyden)= 0.60808E+01
rms(prec ) = 0.93662E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2227
0.2227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -488.75265921
-Hartree energ DENC = -4094.92316934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 296.89221408
PAW double counting = 4363.54003167 -4403.36398396
entropy T*S EENTRO = -0.03239534
eigenvalues EBANDS = -824.98711339
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -45.30710605 eV
energy without entropy = -45.27471070 energy(sigma->0) = -45.29630760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) : 0.1691578E+02 (-0.7389371E+01)
number of electron 62.9999926 magnetization
augmentation part 8.6890861 magnetization
Broyden mixing:
rms(total) = 0.13466E+01 rms(broyden)= 0.13343E+01
rms(prec ) = 0.19505E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3770
0.5666 0.1873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -488.75265921
-Hartree energ DENC = -4042.93183397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 294.45736503
PAW double counting = 4288.84533285 -4326.97946413
entropy T*S EENTRO = 0.01389880
eigenvalues EBANDS = -859.36393291
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -28.39132409 eV
energy without entropy = -28.40522289 energy(sigma->0) = -28.39595702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.1536539E+01 (-0.4064426E+00)
number of electron 62.9999920 magnetization
augmentation part 8.6898991 magnetization
Broyden mixing:
rms(total) = 0.11667E+01 rms(broyden)= 0.11661E+01
rms(prec ) = 0.18703E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4831
0.7170 0.5247 0.2076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -488.75265921
-Hartree energ DENC = -4047.07253071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 294.28465244
PAW double counting = 4325.89468599 -4363.68742157
entropy T*S EENTRO = -0.01270155
eigenvalues EBANDS = -853.82877951
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -26.85478468 eV
energy without entropy = -26.84208313 energy(sigma->0) = -26.85055083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) : 0.1226645E+01 (-0.2984859E+00)
number of electron 62.9999926 magnetization
augmentation part 8.6981972 magnetization
Broyden mixing:
rms(total) = 0.99862E+00 rms(broyden)= 0.99848E+00
rms(prec ) = 0.15581E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6728
1.5269 0.7041 0.2070 0.2531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -488.75265921
-Hartree energ DENC = -4045.29547432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 294.15321931
PAW double counting = 4346.16151124 -4383.60711295
entropy T*S EENTRO = -0.00250788
eigenvalues EBANDS = -854.60508521
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -25.62813958 eV
energy without entropy = -25.62563170 energy(sigma->0) = -25.62730362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.1394799E+01 (-0.4284497E+00)
number of electron 62.9999958 magnetization
augmentation part 8.1167058 magnetization
Broyden mixing:
rms(total) = 0.12960E+01 rms(broyden)= 0.12906E+01
rms(prec ) = 0.18619E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5395
1.5225 0.7081 0.2073 0.2521 0.0078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -488.75265921
-Hartree energ DENC = -4053.03821004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 294.29407322
PAW double counting = 4391.08313405 -4428.20195226
entropy T*S EENTRO = 0.02302197
eigenvalues EBANDS = -845.96071812
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.23334095 eV
energy without entropy = -24.25636292 energy(sigma->0) = -24.24101494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.2629981E+00 (-0.9217054E-02)
number of electron 62.9999958 magnetization
augmentation part 8.1238061 magnetization
Broyden mixing:
rms(total) = 0.12495E+01 rms(broyden)= 0.12493E+01
rms(prec ) = 0.17975E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4645
1.5277 0.7050 0.2074 0.2517 0.0483 0.0469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -488.75265921
-Hartree energ DENC = -4052.62218898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 294.37079134
PAW double counting = 4390.50616429 -4427.61473304
entropy T*S EENTRO = 0.01701887
eigenvalues EBANDS = -846.19470561
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.97034289 eV
energy without entropy = -23.98736177 energy(sigma->0) = -23.97601585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) : 0.6097436E-01 (-0.6152231E-03)
number of electron 62.9999957 magnetization
augmentation part 8.1256384 magnetization
Broyden mixing:
rms(total) = 0.12461E+01 rms(broyden)= 0.12461E+01
rms(prec ) = 0.17952E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5198
1.6229 0.7380 0.3363 0.3363 0.2439 0.2117 0.1497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -488.75265921
-Hartree energ DENC = -4052.50631690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 294.39386691
PAW double counting = 4390.17750074 -4427.28411901
entropy T*S EENTRO = 0.01573991
eigenvalues EBANDS = -846.27335043
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.90936853 eV
energy without entropy = -23.92510844 energy(sigma->0) = -23.91461517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.6622948E+00 (-0.1698377E-01)
number of electron 62.9999944 magnetization
augmentation part 8.2549927 magnetization
Broyden mixing:
rms(total) = 0.80786E+00 rms(broyden)= 0.80686E+00
rms(prec ) = 0.11768E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4859
1.5252 0.7762 0.4163 0.4163 0.2216 0.2216 0.1833 0.1270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -488.75265921
-Hartree energ DENC = -4050.18973866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 294.27589612
PAW double counting = 4384.31178314 -4421.31380868
entropy T*S EENTRO = -0.05495668
eigenvalues EBANDS = -847.84355916
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.24707369 eV
energy without entropy = -23.19211700 energy(sigma->0) = -23.22875479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.1293472E+00 (-0.7335044E-01)
number of electron 62.9999934 magnetization
augmentation part 8.4688791 magnetization
Broyden mixing:
rms(total) = 0.63669E+00 rms(broyden)= 0.63537E+00
rms(prec ) = 0.98685E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5519
2.0225 0.6292 0.6292 0.4262 0.3307 0.3307 0.2041 0.2462 0.1481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -488.75265921
-Hartree energ DENC = -4047.61531688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 294.08513460
PAW double counting = 4375.73133246 -4412.66161198
entropy T*S EENTRO = -0.04126085
eigenvalues EBANDS = -850.18331408
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.11772649 eV
energy without entropy = -23.07646564 energy(sigma->0) = -23.10397287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.3042496E+00 (-0.9542748E-01)
number of electron 62.9999962 magnetization
augmentation part 7.7944182 magnetization
Broyden mixing:
rms(total) = 0.14194E+01 rms(broyden)= 0.14178E+01
rms(prec ) = 0.21315E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5046
2.0561 0.6377 0.6377 0.4325 0.3269 0.3269 0.2490 0.2055 0.1470 0.0274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -488.75265921
-Hartree energ DENC = -4051.78387187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 294.11855209
PAW double counting = 4398.38778773 -4435.12029546
entropy T*S EENTRO = -0.09525369
eigenvalues EBANDS = -845.88770593
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22.81347691 eV
energy without entropy = -22.71822322 energy(sigma->0) = -22.78172568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.7911280E-01 (-0.1746422E+00)
number of electron 62.9999951 magnetization
augmentation part 7.9081028 magnetization
Broyden mixing:
rms(total) = 0.13325E+01 rms(broyden)= 0.13313E+01
rms(prec ) = 0.19796E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5391
1.9969 0.9143 0.9143 0.5621 0.3601 0.3601 0.2706 0.2069 0.1461 0.0995
0.0995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -488.75265921
-Hartree energ DENC = -4050.33474563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 294.08342455
PAW double counting = 4398.90996100 -4435.56234946
entropy T*S EENTRO = -0.00086486
eigenvalues EBANDS = -847.39709994
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22.73436411 eV
energy without entropy = -22.73349925 energy(sigma->0) = -22.73407583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.1181146E+01 (-0.1026552E+01)
number of electron 62.9999934 magnetization
augmentation part 7.4585855 magnetization
Broyden mixing:
rms(total) = 0.38513E+01 rms(broyden)= 0.38490E+01
rms(prec ) = 0.59505E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4954
2.0010 0.9157 0.9157 0.5609 0.3605 0.3605 0.2706 0.2070 0.1457 0.0966
0.0966 0.0143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -488.75265921
-Hartree energ DENC = -4046.42673880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.90067234
PAW double counting = 4387.48324411 -4424.01060536
entropy T*S EENTRO = 0.05437786
eigenvalues EBANDS = -852.48377014
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.91550976 eV
energy without entropy = -23.96988762 energy(sigma->0) = -23.93363571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.2717060E+00 (-0.4596818E-02)
number of electron 62.9999935 magnetization
augmentation part 7.5479308 magnetization
Broyden mixing:
rms(total) = 0.35245E+01 rms(broyden)= 0.35244E+01
rms(prec ) = 0.54444E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4921
2.0326 0.9732 0.9732 0.5953 0.3563 0.3563 0.2704 0.2063 0.1630 0.1630
0.1430 0.1020 0.0625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -488.75265921
-Hartree energ DENC = -4046.12988833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.88719789
PAW double counting = 4386.79675218 -4423.32044637
entropy T*S EENTRO = -0.00756012
eigenvalues EBANDS = -852.43716927
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.64380379 eV
energy without entropy = -23.63624367 energy(sigma->0) = -23.64128375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.7917263E+00 (-0.2350245E+00)
number of electron 62.9999945 magnetization
augmentation part 8.1297102 magnetization
Broyden mixing:
rms(total) = 0.11056E+01 rms(broyden)= 0.10973E+01
rms(prec ) = 0.15541E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5009
1.9791 1.1345 1.1345 0.5694 0.3995 0.3995 0.2120 0.2120 0.2490 0.2286
0.1921 0.1538 0.0907 0.0577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -488.75265921
-Hartree energ DENC = -4048.05753734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.95026498
PAW double counting = 4394.09192130 -4430.65497685
entropy T*S EENTRO = -0.04086321
eigenvalues EBANDS = -849.70819663
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22.85207753 eV
energy without entropy = -22.81121432 energy(sigma->0) = -22.83845646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.3446709E+00 (-0.6453942E-01)
number of electron 62.9999926 magnetization
augmentation part 8.3451447 magnetization
Broyden mixing:
rms(total) = 0.33287E+00 rms(broyden)= 0.32814E+00
rms(prec ) = 0.49942E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5421
2.0021 1.3433 1.3433 0.7082 0.4096 0.4096 0.3851 0.3851 0.2799 0.2033
0.1821 0.1821 0.1495 0.0892 0.0587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -488.75265921
-Hartree energ DENC = -4043.19930997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.68959806
PAW double counting = 4380.80713852 -4417.22875453
entropy T*S EENTRO = -0.06518154
eigenvalues EBANDS = -854.07820739
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22.50740661 eV
energy without entropy = -22.44222507 energy(sigma->0) = -22.48567943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.5250525E-01 (-0.8694116E-02)
number of electron 62.9999930 magnetization
augmentation part 8.3086384 magnetization
Broyden mixing:
rms(total) = 0.28629E+00 rms(broyden)= 0.28603E+00
rms(prec ) = 0.42048E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5660
2.3503 1.3525 0.9679 0.9679 0.7246 0.3987 0.3987 0.4728 0.2787 0.2787
0.2030 0.1824 0.1824 0.1498 0.0892 0.0587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -488.75265921
-Hartree energ DENC = -4043.61995013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.62351866
PAW double counting = 4383.01906603 -4419.39410149
entropy T*S EENTRO = -0.07009648
eigenvalues EBANDS = -853.68565868
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22.55991186 eV
energy without entropy = -22.48981538 energy(sigma->0) = -22.53654637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.3252687E+00 (-0.1495719E+00)
number of electron 62.9999927 magnetization
augmentation part 7.9957327 magnetization
Broyden mixing:
rms(total) = 0.19487E+01 rms(broyden)= 0.19476E+01
rms(prec ) = 0.30184E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5593
2.4826 1.3530 1.0452 1.0452 0.6795 0.3988 0.3988 0.4924 0.2727 0.1863
0.1863 0.2324 0.2324 0.2051 0.1494 0.0892 0.0587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -488.75265921
-Hartree energ DENC = -4041.48137091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.51157440
PAW double counting = 4378.59475376 -4414.87770107
entropy T*S EENTRO = -0.15765271
eigenvalues EBANDS = -856.04209424
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22.88518054 eV
energy without entropy = -22.72752783 energy(sigma->0) = -22.83262964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.1675177E+00 (-0.1927271E-02)
number of electron 62.9999925 magnetization
augmentation part 8.0938876 magnetization
Broyden mixing:
rms(total) = 0.14766E+01 rms(broyden)= 0.14766E+01
rms(prec ) = 0.22888E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5524
2.4484 1.4188 1.0796 1.0796 0.6908 0.4010 0.4010 0.4609 0.2723 0.2723
0.2768 0.2768 0.2033 0.1819 0.1819 0.1496 0.0892 0.0587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -488.75265921
-Hartree energ DENC = -4041.79063069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.54332158
PAW double counting = 4379.90923083 -4416.18600267
entropy T*S EENTRO = -0.16295783
eigenvalues EBANDS = -855.59793425
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22.71766280 eV
energy without entropy = -22.55470497 energy(sigma->0) = -22.66334352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.1684109E+00 (-0.4388741E-01)
number of electron 62.9999924 magnetization
augmentation part 8.3753272 magnetization
Broyden mixing:
rms(total) = 0.30632E+00 rms(broyden)= 0.30395E+00
rms(prec ) = 0.47819E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5812
2.3061 1.6105 1.2935 1.2935 0.7112 0.4983 0.4983 0.4077 0.4077 0.2879
0.2879 0.2865 0.2865 0.2035 0.1829 0.1829 0.1496 0.0892 0.0587
Free energy of the ion-electron system (eV)
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alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -488.75265921
-Hartree energ DENC = -4041.58512045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.52486629
PAW double counting = 4379.41773223 -4415.68313860
entropy T*S EENTRO = -0.06324262
eigenvalues EBANDS = -855.72765897
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
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free energy TOTEN = -22.54925189 eV
energy without entropy = -22.48600926 energy(sigma->0) = -22.52817101
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