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 21:43:13
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 0.406 0.459 0.558- 6 1.22 11 1.23 10 1.40 5 1.44 2 1.71
2 0.446 0.435 0.351- 6 0.71 9 0.89 11 0.97 3 1.58 1 1.71
3 0.577 0.544 0.359- 9 1.30 8 1.44 7 1.49 2 1.58
4 0.338 0.664 0.318-
5 0.275 0.500 0.623- 1 1.44
6 0.410 0.397 0.418- 2 0.71 11 1.07 1 1.22 9 1.54
7 0.635 0.691 0.269- 3 1.49
8 0.689 0.542 0.472- 3 1.44
9 0.513 0.428 0.279- 2 0.89 3 1.30 6 1.54
10 0.456 0.427 0.719- 1 1.40
11 0.428 0.529 0.424- 2 0.97 6 1.07 1 1.23
12 0.476 0.903 0.529-
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
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)
0.405556690 0.458713230 0.558184860
0.445850140 0.434603900 0.351279370
0.577367070 0.543737690 0.358535150
0.338162600 0.664074880 0.317775720
0.275464380 0.500015270 0.623027590
0.410031530 0.397313580 0.418218270
0.634704130 0.690790950 0.269310690
0.689095360 0.541507970 0.471511450
0.512780340 0.427586190 0.278736230
0.455709580 0.427386670 0.718908860
0.427518070 0.529255840 0.423676850
0.476150420 0.903087680 0.528676390
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)
0.40555669 0.45871323 0.55818486
0.44585014 0.43460390 0.35127937
0.57736707 0.54373769 0.35853515
0.33816260 0.66407488 0.31777572
0.27546438 0.50001527 0.62302759
0.41003153 0.39731358 0.41821827
0.63470413 0.69079095 0.26931069
0.68909536 0.54150797 0.47151145
0.51278034 0.42758619 0.27873623
0.45570958 0.42738667 0.71890886
0.42751807 0.52925584 0.42367685
0.47615042 0.90308768 0.52867639
position of ions in cartesian coordinates (Angst):
4.05556690 3.66970584 4.46547888
4.45850140 3.47683120 2.81023496
5.77367070 4.34990152 2.86828120
3.38162600 5.31259904 2.54220576
2.75464380 4.00012216 4.98422072
4.10031530 3.17850864 3.34574616
6.34704130 5.52632760 2.15448552
6.89095360 4.33206376 3.77209160
5.12780340 3.42068952 2.22988984
4.55709580 3.41909336 5.75127088
4.27518070 4.23404672 3.38941480
4.76150420 7.22470144 4.22941112
--------------------------------------------------------------------------------------------------------
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 65901. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1266. 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 1338
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 : 840
total energy-change (2. order) : 0.6766507E+03 (-0.2457782E+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 = 2456.55285198
-Hartree energ DENC = -6566.34548519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 312.04758369
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.02016694
eigenvalues EBANDS = -594.46697682
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 676.65074729 eV
energy without entropy = 676.67091423 energy(sigma->0) = 676.65746961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.5574410E+03 (-0.5407270E+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 = 2456.55285198
-Hartree energ DENC = -6566.34548519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 312.04758369
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.01623976
eigenvalues EBANDS = -1151.91190796
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 119.20974334 eV
energy without entropy = 119.22598310 energy(sigma->0) = 119.21515660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.9438992E+02 (-0.9116210E+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 = 2456.55285198
-Hartree energ DENC = -6566.34548519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 312.04758369
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.00819369
eigenvalues EBANDS = -1246.30987440
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 24.81982296 eV
energy without entropy = 24.82801666 energy(sigma->0) = 24.82255419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.2628800E+01 (-0.2531083E+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 = 2456.55285198
-Hartree energ DENC = -6566.34548519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 312.04758369
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05590601
eigenvalues EBANDS = -1248.89096190
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 22.19102315 eV
energy without entropy = 22.24692915 energy(sigma->0) = 22.20965848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.6081354E-01 (-0.5988676E-01)
number of electron 62.9999849 magnetization
augmentation part 10.1900669 magnetization
Broyden mixing:
rms(total) = 0.45325E+01 rms(broyden)= 0.45304E+01
rms(prec ) = 0.48559E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 2456.55285198
-Hartree energ DENC = -6566.34548519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 312.04758369
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05631027
eigenvalues EBANDS = -1248.95137119
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 22.13020961 eV
energy without entropy = 22.18651987 energy(sigma->0) = 22.14897969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.1022629E+02 (-0.2947551E+01)
number of electron 62.9999861 magnetization
augmentation part 9.7264597 magnetization
Broyden mixing:
rms(total) = 0.27330E+01 rms(broyden)= 0.27324E+01
rms(prec ) = 0.29981E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5784
1.5784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 2456.55285198
-Hartree energ DENC = -6609.32138139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 316.50699049
PAW double counting = 6150.19581783 -6191.86737340
entropy T*S EENTRO = -0.05635316
eigenvalues EBANDS = -1195.97402472
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 32.35649707 eV
energy without entropy = 32.41285023 energy(sigma->0) = 32.37528146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.8152121E+00 (-0.9122110E+00)
number of electron 62.9999851 magnetization
augmentation part 9.5728495 magnetization
Broyden mixing:
rms(total) = 0.13549E+01 rms(broyden)= 0.13542E+01
rms(prec ) = 0.17471E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3116
2.0216 0.6017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 2456.55285198
-Hartree energ DENC = -6686.44684831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 318.19382384
PAW double counting = 8699.91280419 -8742.50945607
entropy T*S EENTRO = -0.05559046
eigenvalues EBANDS = -1120.42626962
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 31.54128500 eV
energy without entropy = 31.59687545 energy(sigma->0) = 31.55981515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.2948641E+01 (-0.2262906E+00)
number of electron 62.9999850 magnetization
augmentation part 9.5010219 magnetization
Broyden mixing:
rms(total) = 0.60539E+00 rms(broyden)= 0.60521E+00
rms(prec ) = 0.10053E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3823
2.3552 1.0460 0.7457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 2456.55285198
-Hartree energ DENC = -6663.91943665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 318.39779059
PAW double counting = 11099.12330198 -11141.78922649
entropy T*S EENTRO = -0.05475227
eigenvalues EBANDS = -1140.14057251
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 34.48992608 eV
energy without entropy = 34.54467835 energy(sigma->0) = 34.50817684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.7518313E-01 (-0.1611486E+01)
number of electron 62.9999859 magnetization
augmentation part 9.7209001 magnetization
Broyden mixing:
rms(total) = 0.75219E+00 rms(broyden)= 0.75126E+00
rms(prec ) = 0.12721E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1167
2.3176 0.9934 0.5778 0.5778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 2456.55285198
-Hartree energ DENC = -6621.39970975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 317.75945408
PAW double counting = 12048.33224434 -12090.36701015
entropy T*S EENTRO = -0.04756133
eigenvalues EBANDS = -1182.73549566
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 34.41474295 eV
energy without entropy = 34.46230428 energy(sigma->0) = 34.43059673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1298175E+01 (-0.3839059E-01)
number of electron 62.9999853 magnetization
augmentation part 9.5376710 magnetization
Broyden mixing:
rms(total) = 0.17407E+00 rms(broyden)= 0.17232E+00
rms(prec ) = 0.23740E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0294
2.3738 1.1462 0.6317 0.6317 0.3634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 2456.55285198
-Hartree energ DENC = -6641.70101878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 318.15140921
PAW double counting = 12116.60291455 -12158.89314464
entropy T*S EENTRO = -0.03544986
eigenvalues EBANDS = -1161.28461425
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 35.71291765 eV
energy without entropy = 35.74836751 energy(sigma->0) = 35.72473427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.2152411E-01 (-0.7777104E-02)
number of electron 62.9999853 magnetization
augmentation part 9.5584620 magnetization
Broyden mixing:
rms(total) = 0.12263E+00 rms(broyden)= 0.12255E+00
rms(prec ) = 0.15612E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0428
2.4074 1.1878 0.8006 0.8006 0.6038 0.4568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 2456.55285198
-Hartree energ DENC = -6637.86539652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 318.02162000
PAW double counting = 12222.39825172 -12264.57699382
entropy T*S EENTRO = -0.01931223
eigenvalues EBANDS = -1165.09654880
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 35.73444176 eV
energy without entropy = 35.75375400 energy(sigma->0) = 35.74087918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.3517051E-02 (-0.3771726E-02)
number of electron 62.9999853 magnetization
augmentation part 9.5685953 magnetization
Broyden mixing:
rms(total) = 0.82715E-01 rms(broyden)= 0.82658E-01
rms(prec ) = 0.11803E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1818
2.7644 1.7792 1.1477 0.7092 0.7092 0.7219 0.4408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 2456.55285198
-Hartree energ DENC = -6634.13786994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 317.92341021
PAW double counting = 12293.42384490 -12335.49919731
entropy T*S EENTRO = -0.01966496
eigenvalues EBANDS = -1168.82538550
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 35.73795882 eV
energy without entropy = 35.75762377 energy(sigma->0) = 35.74451380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.1029177E+00 (-0.6145427E-01)
number of electron 62.9999850 magnetization
augmentation part 9.5069043 magnetization
Broyden mixing:
rms(total) = 0.33957E+00 rms(broyden)= 0.33929E+00
rms(prec ) = 0.60524E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0558
2.6273 1.6044 1.2187 0.7425 0.7425 0.6545 0.4283 0.4283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 2456.55285198
-Hartree energ DENC = -6633.60513930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 317.84691558
PAW double counting = 12402.39963359 -12444.39739427
entropy T*S EENTRO = -0.00511128
eigenvalues EBANDS = -1169.47668467
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 35.63504107 eV
energy without entropy = 35.64015235 energy(sigma->0) = 35.63674483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8556244E-01 (-0.1184286E-01)
number of electron 62.9999852 magnetization
augmentation part 9.5380178 magnetization
Broyden mixing:
rms(total) = 0.15206E+00 rms(broyden)= 0.15201E+00
rms(prec ) = 0.27752E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0676
2.6822 2.0101 1.1428 0.7935 0.7935 0.6796 0.6796 0.4135 0.4135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 2456.55285198
-Hartree energ DENC = -6632.17719256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 317.83634044
PAW double counting = 12388.44835564 -12430.45742368
entropy T*S EENTRO = -0.01674686
eigenvalues EBANDS = -1170.78555089
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 35.72060351 eV
energy without entropy = 35.73735037 energy(sigma->0) = 35.72618580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.1772550E-02 (-0.3212834E-01)
number of electron 62.9999854 magnetization
augmentation part 9.5948745 magnetization
Broyden mixing:
rms(total) = 0.14279E+00 rms(broyden)= 0.14234E+00
rms(prec ) = 0.24890E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0310
2.5242 1.9482 1.4260 1.0087 0.6505 0.6505 0.6311 0.4618 0.5048 0.5048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 2456.55285198
-Hartree energ DENC = -6628.76379671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 317.76941980
PAW double counting = 12369.14676104 -12411.13051839
entropy T*S EENTRO = -0.01901368
eigenvalues EBANDS = -1174.15684253
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 35.71883096 eV
energy without entropy = 35.73784463 energy(sigma->0) = 35.72516885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.1834060E-01 (-0.3038084E-01)
number of electron 62.9999852 magnetization
augmentation part 9.5278898 magnetization
Broyden mixing:
rms(total) = 0.20187E+00 rms(broyden)= 0.20162E+00
rms(prec ) = 0.36124E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0761
2.4903 2.4903 1.6519 1.1476 0.7268 0.7268 0.6985 0.6985 0.3969 0.4048
0.4048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 2456.55285198
-Hartree energ DENC = -6631.07917609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 317.80755429
PAW double counting = 12364.21016428 -12406.22590797
entropy T*S EENTRO = -0.01416961
eigenvalues EBANDS = -1171.87079596
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 35.70049036 eV
energy without entropy = 35.71465997 energy(sigma->0) = 35.70521356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.1936582E-01 (-0.4144885E-02)
number of electron 62.9999852 magnetization
augmentation part 9.5501501 magnetization
Broyden mixing:
rms(total) = 0.81402E-01 rms(broyden)= 0.81359E-01
rms(prec ) = 0.14497E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1025
2.9132 2.4133 1.5877 1.0408 1.0408 0.7467 0.7467 0.8880 0.5991 0.4193
0.4172 0.4172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 2456.55285198
-Hartree energ DENC = -6629.00240215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 317.77020936
PAW double counting = 12355.13490997 -12397.14175785
entropy T*S EENTRO = -0.01921326
eigenvalues EBANDS = -1173.89471133
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 35.71985617 eV
energy without entropy = 35.73906943 energy(sigma->0) = 35.72626059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.4425561E-03 (-0.5390503E-02)
number of electron 62.9999853 magnetization
augmentation part 9.5756982 magnetization
Broyden mixing:
rms(total) = 0.45958E-01 rms(broyden)= 0.45687E-01
rms(prec ) = 0.81825E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1881
3.6121 2.3339 1.8262 1.3342 1.3342 0.7372 0.7372 0.8389 0.8389 0.5980
0.4199 0.4172 0.4172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 2456.55285198
-Hartree energ DENC = -6627.49616616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 317.74756785
PAW double counting = 12354.53443237 -12396.53426167
entropy T*S EENTRO = -0.01989365
eigenvalues EBANDS = -1175.38508654
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 35.71941362 eV
energy without entropy = 35.73930727 energy(sigma->0) = 35.72604484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9630036E-03 (-0.2541642E-03)
number of electron 62.9999853 magnetization
augmentation part 9.5694013 magnetization
Broyden mixing:
rms(total) = 0.15774E-01 rms(broyden)= 0.15774E-01
rms(prec ) = 0.28695E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2483
4.1259 2.5015 2.2148 1.5246 1.0894 1.0894 0.7410 0.7410 0.7980 0.7980
0.5976 0.4195 0.4176 0.4176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 2456.55285198
-Hartree energ DENC = -6627.34141110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 317.74972078
PAW double counting = 12356.69619922 -12398.70187567
entropy T*S EENTRO = -0.02036664
eigenvalues EBANDS = -1175.53663740
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 35.71845061 eV
energy without entropy = 35.73881725 energy(sigma->0) = 35.72523949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8416096E-03 (-0.7132846E-04)
number of electron 62.9999853 magnetization
augmentation part 9.5717180 magnetization
Broyden mixing:
rms(total) = 0.27942E-01 rms(broyden)= 0.27939E-01
rms(prec ) = 0.50304E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3102
4.5675 2.8231 2.2532 1.7614 1.2423 1.2423 0.7414 0.7414 0.8177 0.8177
0.7937 0.5970 0.4196 0.4175 0.4175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 2456.55285198
-Hartree energ DENC = -6627.05696290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 317.74788674
PAW double counting = 12353.18978216 -12395.19934240
entropy T*S EENTRO = -0.01974456
eigenvalues EBANDS = -1175.81683145
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 35.71760900 eV
energy without entropy = 35.73735356 energy(sigma->0) = 35.72419052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.2730313E-03 (-0.2422097E-03)
number of electron 62.9999853 magnetization
augmentation part 9.5651855 magnetization
Broyden mixing:
rms(total) = 0.43958E-02 rms(broyden)= 0.42638E-02
rms(prec ) = 0.73868E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3724
5.4516 2.7850 2.2264 2.2264 1.2694 1.1270 1.1270 0.7396 0.7396 0.8152
0.8152 0.7904 0.4174 0.4174 0.5905 0.4197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 2456.55285198
-Hartree energ DENC = -6627.24255620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 317.75209779
PAW double counting = 12353.52602446 -12395.53779616
entropy T*S EENTRO = -0.01982107
eigenvalues EBANDS = -1175.63288820
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 35.71788204 eV
energy without entropy = 35.73770311 energy(sigma->0) = 35.72448906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.1387324E-03 (-0.1193061E-04)
number of electron 62.9999853 magnetization
augmentation part 9.5666386 magnetization
Broyden mixing:
rms(total) = 0.31395E-02 rms(broyden)= 0.31387E-02
rms(prec ) = 0.56964E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4117
5.7275 3.0024 2.2813 2.2813 1.3721 1.3721 1.0355 1.0355 0.7400 0.7400
0.9859 0.7895 0.7895 0.4174 0.4174 0.5913 0.4196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 2456.55285198
-Hartree energ DENC = -6627.11125103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 317.75001379
PAW double counting = 12353.55395846 -12395.56386962
entropy T*S EENTRO = -0.02001235
eigenvalues EBANDS = -1175.76391737
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 35.71774330 eV
energy without entropy = 35.73775566 energy(sigma->0) = 35.72441409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.5442367E-04 (-0.1590625E-05)
number of electron 62.9999853 magnetization
augmentation part 9.5664577 magnetization
Broyden mixing:
rms(total) = 0.20774E-02 rms(broyden)= 0.20771E-02
rms(prec ) = 0.36573E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4631
6.2323 3.2545 2.7116 2.0436 2.0436 1.1437 1.1437 1.0239 1.0239 0.7400
0.7400 0.8235 0.7824 0.7824 0.4174 0.4174 0.4196 0.5915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 2456.55285198
-Hartree energ DENC = -6627.06829637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 317.74904608
PAW double counting = 12353.25285567 -12395.26231613
entropy T*S EENTRO = -0.02000971
eigenvalues EBANDS = -1175.80641208
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 35.71768888 eV
energy without entropy = 35.73769859 energy(sigma->0) = 35.72435878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.4254122E-04 (-0.1351996E-05)
number of electron 62.9999853 magnetization
augmentation part 9.5660557 magnetization
Broyden mixing:
rms(total) = 0.37397E-03 rms(broyden)= 0.36585E-03
rms(prec ) = 0.58790E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5120
6.6038 3.8483 2.6763 2.1448 2.1448 1.2583 1.2583 1.0643 0.9947 0.9947
0.7400 0.7400 0.8182 0.7978 0.7978 0.5917 0.4174 0.4174 0.4196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 2456.55285198
-Hartree energ DENC = -6627.03988146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 317.74878349
PAW double counting = 12353.95728276 -12395.96696232
entropy T*S EENTRO = -0.01996241
eigenvalues EBANDS = -1175.83443514
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 35.71764634 eV
energy without entropy = 35.73760875 energy(sigma->0) = 35.72430047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2075462E-04 (-0.7017782E-06)
number of electron 62.9999853 magnetization
augmentation part 9.5658361 magnetization
Broyden mixing:
rms(total) = 0.96752E-03 rms(broyden)= 0.96588E-03
rms(prec ) = 0.17530E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5624
6.8620 4.0909 2.9359 2.5432 2.0135 1.6112 1.2600 1.2600 0.7400 0.7400
1.0203 1.0203 0.4174 0.4174 0.4196 0.5916 0.8852 0.7940 0.7940 0.8317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 2456.55285198
-Hartree energ DENC = -6627.02776458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 317.74874246
PAW double counting = 12353.85256907 -12395.86225624
entropy T*S EENTRO = -0.01999846
eigenvalues EBANDS = -1175.84648809
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 35.71762558 eV
energy without entropy = 35.73762404 energy(sigma->0) = 35.72429174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1662562E-04 (-0.1843489E-05)
number of electron 62.9999853 magnetization
augmentation part 9.5663417 magnetization
Broyden mixing:
rms(total) = 0.15771E-02 rms(broyden)= 0.15750E-02
rms(prec ) = 0.28201E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6249
7.1781 4.6426 2.7514 2.7514 2.3035 1.8875 1.4497 1.2283 1.2283 0.7400
0.7400 1.0192 1.0192 0.4174 0.4174 0.4196 0.5916 0.9433 0.7919 0.7919
0.8111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 2456.55285198
-Hartree energ DENC = -6626.98344272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 317.74801111
PAW double counting = 12353.67262498 -12395.68204716
entropy T*S EENTRO = -0.02001214
eigenvalues EBANDS = -1175.89034655
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 35.71760896 eV
energy without entropy = 35.73762109 energy(sigma->0) = 35.72427967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------