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 0.365 0.125 0.394-
2 0.504 0.947 0.173-
3 0.910 0.380 0.683- 6 1.39
4 0.322 0.471 0.020-
5 0.533 0.562 0.653-
6 0.002 0.382 0.815- 3 1.39
7 0.285 0.784 0.387-
8 0.302 0.864 0.986-
9 0.021 0.253 0.167-
10 0.547 0.218 0.503-
11 0.430 0.756 0.598-
12 0.466 0.949 0.544-
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)
0.364517510 0.125061510 0.394363820
0.503728720 0.946693240 0.173240780
0.910174520 0.379960330 0.683428310
0.321584630 0.470594800 0.019509800
0.533250610 0.562136340 0.652787930
0.001635990 0.381749210 0.815079070
0.285201710 0.783983600 0.387403180
0.301527960 0.863898500 0.985589540
0.021413580 0.253373670 0.167438910
0.546928000 0.217594730 0.503006520
0.429739200 0.755766610 0.598326370
0.465586590 0.949112420 0.544294230
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)
0.36451751 0.12506151 0.39436382
0.50372872 0.94669324 0.17324078
0.91017452 0.37996033 0.68342831
0.32158463 0.47059480 0.01950980
0.53325061 0.56213634 0.65278793
0.00163599 0.38174921 0.81507907
0.28520171 0.78398360 0.38740318
0.30152796 0.86389850 0.98558954
0.02141358 0.25337367 0.16743891
0.54692800 0.21759473 0.50300652
0.42973920 0.75576661 0.59832637
0.46558659 0.94911242 0.54429423
position of ions in cartesian coordinates (Angst):
3.64517510 1.00049208 3.15491056
5.03728720 7.57354592 1.38592624
9.10174520 3.03968264 5.46742648
3.21584630 3.76475840 0.15607840
5.33250610 4.49709072 5.22230344
0.01635990 3.05399368 6.52063256
2.85201710 6.27186880 3.09922544
3.01527960 6.91118800 7.88471632
0.21413580 2.02698936 1.33951128
5.46928000 1.74075784 4.02405216
4.29739200 6.04613288 4.78661096
4.65586590 7.59289936 4.35435384
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 11633
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 11592
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 11586
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 11586
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 11620
k-point 6 : 0.5000 0.0000 0.5000 plane waves: 11620
k-point 7 : 0.0000 0.5000 0.5000 plane waves: 11700
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 11608
maximum and minimum number of plane-waves per node : 11700 11586
maximum number of plane-waves: 11700
maximum index in each direction:
IXMAX= 16 IYMAX= 13 IZMAX= 13
IXMIN= -16 IYMIN= -13 IZMIN= -13
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 54 to avoid them
WARNING: aliasing errors must be expected set NGZ to 54 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 65902. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1267. kBytes
fftplans : 5842. kBytes
grid : 13664. kBytes
one-center: 36. kBytes
wavefun : 15093. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 27 NGZ = 27
(NGX =100 NGY = 80 NGZ = 80)
gives a total of 24057 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 63.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1342
Maximum index for augmentation-charges 400 (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) : 0.5483962E+03 (-0.2135690E+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 = -1382.47150813
-Hartree energ DENC = -3104.42118925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 291.27259277
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.01750962
eigenvalues EBANDS = -324.84908422
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 548.39624213 eV
energy without entropy = 548.41375174 energy(sigma->0) = 548.40207866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.4976122E+03 (-0.4796995E+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 = -1382.47150813
-Hartree energ DENC = -3104.42118925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 291.27259277
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.00699263
eigenvalues EBANDS = -822.47182951
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 50.78401383 eV
energy without entropy = 50.79100646 energy(sigma->0) = 50.78634471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.9267453E+02 (-0.9000649E+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 = -1382.47150813
-Hartree energ DENC = -3104.42118925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 291.27259277
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05274822
eigenvalues EBANDS = -915.10059972
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -41.89051198 eV
energy without entropy = -41.83776375 energy(sigma->0) = -41.87292924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.2530483E+01 (-0.2483793E+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 = -1382.47150813
-Hartree energ DENC = -3104.42118925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 291.27259277
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05589479
eigenvalues EBANDS = -917.62793624
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44.42099506 eV
energy without entropy = -44.36510027 energy(sigma->0) = -44.40236347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.7491217E-01 (-0.7469697E-01)
number of electron 62.9999964 magnetization
augmentation part 9.6923181 magnetization
Broyden mixing:
rms(total) = 0.20172E+01 rms(broyden)= 0.20162E+01
rms(prec ) = 0.32925E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1382.47150813
-Hartree energ DENC = -3104.42118925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 291.27259277
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05596025
eigenvalues EBANDS = -917.70278295
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44.49590723 eV
energy without entropy = -44.43994698 energy(sigma->0) = -44.47725381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.7811512E+01 (-0.8106801E+01)
number of electron 63.0000003 magnetization
augmentation part 5.7639257 magnetization
Broyden mixing:
rms(total) = 0.66598E+01 rms(broyden)= 0.66569E+01
rms(prec ) = 0.10568E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2063
0.2063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1382.47150813
-Hartree energ DENC = -3245.55356586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 298.15772222
PAW double counting = 4454.53772772 -4495.57265267
entropy T*S EENTRO = -0.14168411
eigenvalues EBANDS = -787.58342789
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -52.30741928 eV
energy without entropy = -52.16573517 energy(sigma->0) = -52.26019124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.1598092E+02 (-0.6390099E+01)
number of electron 62.9999973 magnetization
augmentation part 7.9834140 magnetization
Broyden mixing:
rms(total) = 0.24534E+01 rms(broyden)= 0.24477E+01
rms(prec ) = 0.34620E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2487
0.3062 0.1912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1382.47150813
-Hartree energ DENC = -3178.46651910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 294.90793424
PAW double counting = 4352.19495272 -4391.10477181
entropy T*S EENTRO = -0.01435781
eigenvalues EBANDS = -837.69220127
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -36.32650172 eV
energy without entropy = -36.31214391 energy(sigma->0) = -36.32171578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.3086800E+01 (-0.1992367E+01)
number of electron 62.9999936 magnetization
augmentation part 8.8829825 magnetization
Broyden mixing:
rms(total) = 0.14554E+01 rms(broyden)= 0.14522E+01
rms(prec ) = 0.23561E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2841
0.4516 0.2004 0.2004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1382.47150813
-Hartree energ DENC = -3156.09310525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.63413895
PAW double counting = 4328.98153288 -4367.02130321
entropy T*S EENTRO = -0.06203667
eigenvalues EBANDS = -856.52738963
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -33.23970162 eV
energy without entropy = -33.17766495 energy(sigma->0) = -33.21902273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.1687138E+01 (-0.6772997E+00)
number of electron 62.9999959 magnetization
augmentation part 8.9588241 magnetization
Broyden mixing:
rms(total) = 0.12828E+01 rms(broyden)= 0.12823E+01
rms(prec ) = 0.21847E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3160
0.5780 0.2537 0.2537 0.1785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1382.47150813
-Hartree energ DENC = -3156.22128960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.45361807
PAW double counting = 4344.07001019 -4381.87994660
entropy T*S EENTRO = -0.03394447
eigenvalues EBANDS = -854.78947254
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31.55256364 eV
energy without entropy = -31.51861917 energy(sigma->0) = -31.54124882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.1390458E+01 (-0.5569597E-01)
number of electron 62.9999951 magnetization
augmentation part 8.8517582 magnetization
Broyden mixing:
rms(total) = 0.11226E+01 rms(broyden)= 0.11224E+01
rms(prec ) = 0.18953E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3718
0.7477 0.4060 0.2645 0.2203 0.2203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1382.47150813
-Hartree energ DENC = -3159.25477126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.48950223
PAW double counting = 4361.68313028 -4399.37576332
entropy T*S EENTRO = -0.01711633
eigenvalues EBANDS = -850.53554860
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -30.16210569 eV
energy without entropy = -30.14498936 energy(sigma->0) = -30.15640024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.2807268E+00 (-0.4948037E+00)
number of electron 62.9999940 magnetization
augmentation part 8.1850772 magnetization
Broyden mixing:
rms(total) = 0.25612E+01 rms(broyden)= 0.25571E+01
rms(prec ) = 0.38863E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3610
0.8155 0.6302 0.2135 0.2263 0.2263 0.0543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1382.47150813
-Hartree energ DENC = -3165.53428585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.56669196
PAW double counting = 4393.77271674 -4431.24888127
entropy T*S EENTRO = -0.04778916
eigenvalues EBANDS = -844.23829259
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -29.88137886 eV
energy without entropy = -29.83358970 energy(sigma->0) = -29.86544914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1646184E+01 (-0.4079080E+00)
number of electron 62.9999965 magnetization
augmentation part 8.2098342 magnetization
Broyden mixing:
rms(total) = 0.16342E+01 rms(broyden)= 0.16302E+01
rms(prec ) = 0.24610E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4393
1.3694 0.6426 0.2970 0.2970 0.2139 0.2139 0.0410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1382.47150813
-Hartree energ DENC = -3167.62682956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.66596749
PAW double counting = 4405.61672151 -4442.98710712
entropy T*S EENTRO = -0.02382191
eigenvalues EBANDS = -840.72858664
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -28.23519491 eV
energy without entropy = -28.21137300 energy(sigma->0) = -28.22725427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.1770764E+01 (-0.2523862E+00)
number of electron 62.9999953 magnetization
augmentation part 8.3243680 magnetization
Broyden mixing:
rms(total) = 0.12623E+01 rms(broyden)= 0.12611E+01
rms(prec ) = 0.19686E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4439
1.5141 0.7018 0.3073 0.3073 0.2253 0.2253 0.2300 0.0402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1382.47150813
-Hartree energ DENC = -3166.98155426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.51470878
PAW double counting = 4416.12575757 -4453.25979497
entropy T*S EENTRO = -0.08576524
eigenvalues EBANDS = -839.62624378
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -26.46443058 eV
energy without entropy = -26.37866535 energy(sigma->0) = -26.43584217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.3685442E+00 (-0.1758537E+00)
number of electron 62.9999975 magnetization
augmentation part 8.2438008 magnetization
Broyden mixing:
rms(total) = 0.12039E+01 rms(broyden)= 0.12019E+01
rms(prec ) = 0.17997E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3972
1.5086 0.7124 0.3079 0.3079 0.2233 0.2233 0.2393 0.0402 0.0123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1382.47150813
-Hartree energ DENC = -3167.49299580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.48098623
PAW double counting = 4419.78094462 -4456.82081671
entropy T*S EENTRO = -0.11263271
eigenvalues EBANDS = -838.77983332
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -26.09588637 eV
energy without entropy = -25.98325366 energy(sigma->0) = -26.05834213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.1054005E-01 (-0.1457108E-02)
number of electron 62.9999973 magnetization
augmentation part 8.2496583 magnetization
Broyden mixing:
rms(total) = 0.11476E+01 rms(broyden)= 0.11476E+01
rms(prec ) = 0.17187E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3646
1.5172 0.6541 0.3150 0.3150 0.2273 0.2043 0.2043 0.0843 0.0843 0.0400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1382.47150813
-Hartree energ DENC = -3167.48944453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.47380852
PAW double counting = 4419.79141972 -4456.83087743
entropy T*S EENTRO = -0.11738630
eigenvalues EBANDS = -838.76132762
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -26.08534632 eV
energy without entropy = -25.96796002 energy(sigma->0) = -26.04621755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.1242338E+00 (-0.8813403E-02)
number of electron 62.9999976 magnetization
augmentation part 8.2740562 magnetization
Broyden mixing:
rms(total) = 0.93874E+00 rms(broyden)= 0.93846E+00
rms(prec ) = 0.13959E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3944
1.4637 0.5069 0.5069 0.5591 0.2929 0.2929 0.2137 0.2137 0.2066 0.0392
0.0427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1382.47150813
-Hartree energ DENC = -3167.68561455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.49480915
PAW double counting = 4419.07594259 -4456.14462461
entropy T*S EENTRO = -0.11302853
eigenvalues EBANDS = -838.43705787
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -25.96111252 eV
energy without entropy = -25.84808398 energy(sigma->0) = -25.92343634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.2949527E+00 (-0.1596182E-01)
number of electron 62.9999963 magnetization
augmentation part 8.3433256 magnetization
Broyden mixing:
rms(total) = 0.47181E+00 rms(broyden)= 0.47024E+00
rms(prec ) = 0.72945E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4372
1.6118 0.7340 0.7340 0.5543 0.3009 0.3009 0.2505 0.2505 0.2137 0.2137
0.0393 0.0430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1382.47150813
-Hartree energ DENC = -3167.96812369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.52413833
PAW double counting = 4415.84855645 -4452.98623985
entropy T*S EENTRO = -0.09505276
eigenvalues EBANDS = -837.83789956
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -25.66615978 eV
energy without entropy = -25.57110701 energy(sigma->0) = -25.63447552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.1721192E+00 (-0.1080942E+00)
number of electron 62.9999977 magnetization
augmentation part 7.8605154 magnetization
Broyden mixing:
rms(total) = 0.19438E+01 rms(broyden)= 0.19427E+01
rms(prec ) = 0.29937E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4020
1.5948 0.7194 0.7194 0.5498 0.3017 0.3017 0.2557 0.2557 0.2110 0.2110
0.0393 0.0430 0.0236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1382.47150813
-Hartree energ DENC = -3168.39191261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.43107486
PAW double counting = 4419.12141838 -4456.15874680
entropy T*S EENTRO = -0.29502833
eigenvalues EBANDS = -837.39354574
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -25.83827893 eV
energy without entropy = -25.54325060 energy(sigma->0) = -25.73993615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.8118078E-01 (-0.1686327E+00)
number of electron 62.9999951 magnetization
augmentation part 8.4130496 magnetization
Broyden mixing:
rms(total) = 0.83536E+00 rms(broyden)= 0.83258E+00
rms(prec ) = 0.13215E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4421
1.3812 1.3812 0.6892 0.6892 0.3131 0.3131 0.3044 0.3044 0.2380 0.1935
0.1935 0.1069 0.0393 0.0431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1382.47150813
-Hartree energ DENC = -3164.92182943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.28481625
PAW double counting = 4411.03129440 -4447.97153001
entropy T*S EENTRO = -0.02647235
eigenvalues EBANDS = -841.00183833
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -25.75709815 eV
energy without entropy = -25.73062580 energy(sigma->0) = -25.74827403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.6857841E+00 (-0.4627271E+00)
number of electron 62.9999968 magnetization
augmentation part 8.3747364 magnetization
Broyden mixing:
rms(total) = 0.17975E+01 rms(broyden)= 0.17962E+01
rms(prec ) = 0.28234E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4155
1.2953 1.2953 0.6916 0.6916 0.3894 0.3894 0.3048 0.3048 0.2321 0.2002
0.2002 0.0972 0.0393 0.0431 0.0581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1382.47150813
-Hartree energ DENC = -3161.60196258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.06720271
PAW double counting = 4393.35755522 -4430.26900209
entropy T*S EENTRO = -0.12563439
eigenvalues EBANDS = -844.71950243
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -26.44288226 eV
energy without entropy = -26.31724787 energy(sigma->0) = -26.40100413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.4517616E+00 (-0.7199565E-01)
number of electron 62.9999957 magnetization
augmentation part 8.5274372 magnetization
Broyden mixing:
rms(total) = 0.10235E+01 rms(broyden)= 0.10231E+01
rms(prec ) = 0.16129E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4522
1.4259 1.4259 0.7339 0.7339 0.7083 0.3074 0.3074 0.3518 0.3518 0.2150
0.2150 0.1953 0.0904 0.0904 0.0393 0.0431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1382.47150813
-Hartree energ DENC = -3161.29086023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.02667142
PAW double counting = 4395.26350894 -4432.08831434
entropy T*S EENTRO = -0.13050342
eigenvalues EBANDS = -844.62008438
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -25.99112071 eV
energy without entropy = -25.86061729 energy(sigma->0) = -25.94761957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.2899134E+00 (-0.9518189E-02)
number of electron 62.9999961 magnetization
augmentation part 8.3569417 magnetization
Broyden mixing:
rms(total) = 0.12154E+01 rms(broyden)= 0.12153E+01
rms(prec ) = 0.19221E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4686
1.9462 0.8650 0.8650 0.9377 0.9377 0.3068 0.3068 0.3297 0.2898 0.2898
0.2168 0.2168 0.1988 0.0889 0.0889 0.0393 0.0431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1382.47150813
-Hartree energ DENC = -3161.87854663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.92568088
PAW double counting = 4399.62468128 -4436.28274554
entropy T*S EENTRO = -0.08018995
eigenvalues EBANDS = -843.85854865
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -25.70120731 eV
energy without entropy = -25.62101736 energy(sigma->0) = -25.67447733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1649965E+00 (-0.5236138E+00)
number of electron 62.9999963 magnetization
augmentation part 8.4057508 magnetization
Broyden mixing:
rms(total) = 0.11109E+01 rms(broyden)= 0.11088E+01
rms(prec ) = 0.17168E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4762
2.1668 1.0195 1.0195 0.8304 0.8304 0.3086 0.3086 0.3587 0.2913 0.2913
0.2680 0.2118 0.2118 0.1952 0.0887 0.0887 0.0393 0.0431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1382.47150813
-Hartree energ DENC = -3160.73404061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.80417291
PAW double counting = 4399.31834727 -4435.83854478
entropy T*S EENTRO = -0.07640318
eigenvalues EBANDS = -845.18819668
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -25.86620376 eV
energy without entropy = -25.78980057 energy(sigma->0) = -25.84073603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------