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 2025.12.04 02:26:11
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 = 2
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
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
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 0.385 0.429 0.532- 10 1.35 5 1.36 6 1.37 2 1.50
2 0.443 0.524 0.387- 4 1.34 3 1.50 1 1.50
3 0.584 0.517 0.325- 8 1.35 7 1.36 9 1.37 2 1.50
4 0.354 0.573 0.272- 2 1.34
5 0.262 0.490 0.571- 1 1.36
6 0.370 0.262 0.496- 1 1.37
7 0.620 0.667 0.258- 3 1.36
8 0.671 0.480 0.450- 3 1.35
9 0.599 0.400 0.202- 3 1.37
10 0.464 0.439 0.669- 1 1.35
11 0.478 0.844 0.569- 12 0.73
12 0.418 0.893 0.588- 11 0.73
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 structural, dynamic, and magnetic symmetry:
=====================================================================
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 overall 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)
0.385058990 0.428766800 0.532234990
0.442798760 0.523977700 0.387148040
0.584293400 0.517407430 0.324849020
0.353823970 0.572964180 0.271928140
0.262427550 0.489717120 0.571179030
0.369721530 0.262324170 0.495625370
0.619954550 0.667276580 0.257677030
0.670672520 0.479615470 0.449563150
0.599183520 0.400121320 0.201670820
0.464415880 0.439234320 0.669061960
0.478024100 0.844113220 0.568508870
0.418015360 0.892556060 0.588395230
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= 44
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 = 2 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 = 0.57E-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
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 12
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)
0.38505899 0.42876680 0.53223499
0.44279876 0.52397770 0.38714804
0.58429340 0.51740743 0.32484902
0.35382397 0.57296418 0.27192814
0.26242755 0.48971712 0.57117903
0.36972153 0.26232417 0.49562537
0.61995455 0.66727658 0.25767703
0.67067252 0.47961547 0.44956315
0.59918352 0.40012132 0.20167082
0.46441588 0.43923432 0.66906196
0.47802410 0.84411322 0.56850887
0.41801536 0.89255606 0.58839523
position of ions in cartesian coordinates (Angst):
3.85058990 3.43013440 4.25787992
4.42798760 4.19182160 3.09718432
5.84293400 4.13925944 2.59879216
3.53823970 4.58371344 2.17542512
2.62427550 3.91773696 4.56943224
3.69721530 2.09859336 3.96500296
6.19954550 5.33821264 2.06141624
6.70672520 3.83692376 3.59650520
5.99183520 3.20097056 1.61336656
4.64415880 3.51387456 5.35249568
4.78024100 6.75290576 4.54807096
4.18015360 7.14044848 4.70716184
--------------------------------------------------------------------------------------------------------
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 91225. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1272. kBytes
fftplans : 5842. kBytes
grid : 20832. kBytes
one-center: 73. kBytes
wavefun : 33206. 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 12.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1350
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 : 1672
total energy-change (2. order) : 0.5881263E+03 (-0.2275054E+04)
number of electron 63.0000000 magnetization 12.0000000
augmentation part 63.0000000 magnetization 12.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.40104395
-Hartree energ DENC = -5847.45521284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.47895668
PAW double counting = 4102.18079837 -4139.55860478
entropy T*S EENTRO = 0.00033635
eigenvalues EBANDS = -427.24100298
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 588.12628420 eV
energy without entropy = 588.12594785 energy(sigma->0) = 588.12617208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2124
total energy-change (2. order) :-0.5525702E+03 (-0.5297852E+03)
number of electron 63.0000000 magnetization 12.0000000
augmentation part 63.0000000 magnetization 12.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.40104395
-Hartree energ DENC = -5847.45521284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.47895668
PAW double counting = 4102.18079837 -4139.55860478
entropy T*S EENTRO = 0.00740653
eigenvalues EBANDS = -979.81822720
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 35.55613017 eV
energy without entropy = 35.54872364 energy(sigma->0) = 35.55366132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.8750357E+02 (-0.8713578E+02)
number of electron 63.0000000 magnetization 12.0000000
augmentation part 63.0000000 magnetization 12.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.40104395
-Hartree energ DENC = -5847.45521284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.47895668
PAW double counting = 4102.18079837 -4139.55860478
entropy T*S EENTRO = 0.00705281
eigenvalues EBANDS = -1067.32144085
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -51.94743720 eV
energy without entropy = -51.95449001 energy(sigma->0) = -51.94978814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.1433615E+01 (-0.1425400E+01)
number of electron 63.0000000 magnetization 12.0000000
augmentation part 63.0000000 magnetization 12.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.40104395
-Hartree energ DENC = -5847.45521284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.47895668
PAW double counting = 4102.18079837 -4139.55860478
entropy T*S EENTRO = 0.00583442
eigenvalues EBANDS = -1068.75383735
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -53.38105209 eV
energy without entropy = -53.38688651 energy(sigma->0) = -53.38299690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1828
total energy-change (2. order) :-0.3721713E-01 (-0.3718069E-01)
number of electron 63.0000169 magnetization 7.0184396
augmentation part 9.6738619 magnetization 6.1605790
Broyden mixing:
rms(total) = 0.25844E+01 rms(broyden)= 0.25811E+01
rms(prec ) = 0.28040E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.40104395
-Hartree energ DENC = -5847.45521284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.47895668
PAW double counting = 4102.18079837 -4139.55860478
entropy T*S EENTRO = 0.00582909
eigenvalues EBANDS = -1068.79104915
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -53.41826922 eV
energy without entropy = -53.42409832 energy(sigma->0) = -53.42021225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2108
total energy-change (2. order) :-0.3657461E+05 (-0.3510068E+05)
number of electron 63.0000148 magnetization 6.7976046
augmentation part 7.4799642 magnetization 7.4128095
Broyden mixing:
rms(total) = 0.12195E+02 rms(broyden)= 0.12064E+02
rms(prec ) = 0.14238E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0890
0.0890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.40104395
-Hartree energ DENC = -5923.38287215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 330.05565672
PAW double counting = 4711.24149190 -4751.05280492
entropy T*S EENTRO = 0.00105228
eigenvalues EBANDS = -37588.61159271
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -36628.02805547 eV
energy without entropy = -36628.02910776 energy(sigma->0) = -36628.02840624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.3664665E+05 (-0.7277718E+03)
number of electron 63.0000145 magnetization 6.1539774
augmentation part 8.6356385 magnetization 2.6443968
Broyden mixing:
rms(total) = 0.22364E+01 rms(broyden)= 0.17068E+01
rms(prec ) = 0.18250E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3218
0.5609 0.0827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.40104395
-Hartree energ DENC = -5899.24421204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 332.27075532
PAW double counting = 4682.74540640 -4720.77731433
entropy T*S EENTRO = 0.00568242
eigenvalues EBANDS = -970.10116001
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 18.62017116 eV
energy without entropy = 18.61448873 energy(sigma->0) = 18.61827702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1692
total energy-change (2. order) :-0.6212827E+02 (-0.2491662E+02)
number of electron 63.0000159 magnetization 4.4239683
augmentation part 9.2778760 magnetization 3.6877053
Broyden mixing:
rms(total) = 0.96922E+00 rms(broyden)= 0.92495E+00
rms(prec ) = 0.10520E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4848
0.9418 0.0846 0.4279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.40104395
-Hartree energ DENC = -5870.12539971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 314.85864922
PAW double counting = 4934.46541475 -4972.31503668
entropy T*S EENTRO = 0.00661108
eigenvalues EBANDS = -1044.11934850
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.50809643 eV
energy without entropy = -43.51470752 energy(sigma->0) = -43.51030013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.1043727E+02 (-0.5520274E+01)
number of electron 63.0000160 magnetization 2.7119892
augmentation part 9.3194484 magnetization 1.8180358
Broyden mixing:
rms(total) = 0.70141E+00 rms(broyden)= 0.69797E+00
rms(prec ) = 0.79946E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6510
1.3659 0.0844 0.5769 0.5769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.40104395
-Hartree energ DENC = -5880.71812181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 312.57249429
PAW double counting = 5157.46984069 -5195.26270353
entropy T*S EENTRO = 0.00581908
eigenvalues EBANDS = -1041.73371285
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -53.94537073 eV
energy without entropy = -53.95118981 energy(sigma->0) = -53.94731042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2084
total energy-change (2. order) :-0.3872253E+04 (-0.3734438E+04)
number of electron 63.0000168 magnetization 2.7094473
augmentation part 8.3030306 magnetization 4.3277394
Broyden mixing:
rms(total) = 0.72505E+01 rms(broyden)= 0.71357E+01
rms(prec ) = 0.81609E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5216
1.3670 0.0844 0.5774 0.5774 0.0017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.40104395
-Hartree energ DENC = -5903.25736535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.73256269
PAW double counting = 5412.32410699 -5449.98102242
entropy T*S EENTRO = 0.01086246
eigenvalues EBANDS = -4889.74869288
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3926.19853512 eV
energy without entropy = -3926.20939758 energy(sigma->0) = -3926.20215594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1556
total energy-change (2. order) : 0.3877494E+04 (-0.4209423E+03)
number of electron 63.0000153 magnetization 1.8619050
augmentation part 9.0808247 magnetization 1.0247080
Broyden mixing:
rms(total) = 0.10945E+01 rms(broyden)= 0.35589E+00
rms(prec ) = 0.38214E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5749
1.5425 0.7824 0.0844 0.5183 0.5183 0.0033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.40104395
-Hartree energ DENC = -5903.66273043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 314.82827504
PAW double counting = 5412.26469337 -5450.36577769
entropy T*S EENTRO = 0.00581842
eigenvalues EBANDS = -1015.49567878
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -48.70438668 eV
energy without entropy = -48.71020510 energy(sigma->0) = -48.70632615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) :-0.1038907E+02 (-0.2614383E+01)
number of electron 63.0000153 magnetization 1.4168498
augmentation part 9.1184658 magnetization 0.5376899
Broyden mixing:
rms(total) = 0.28936E+00 rms(broyden)= 0.20277E+00
rms(prec ) = 0.23029E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6353
1.9381 0.0844 0.8110 0.5330 0.5385 0.5385 0.0032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.40104395
-Hartree energ DENC = -5905.93977817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.38470778
PAW double counting = 5543.83280487 -5581.84009353
entropy T*S EENTRO = 0.00581495
eigenvalues EBANDS = -1019.25792303
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.09345372 eV
energy without entropy = -59.09926867 energy(sigma->0) = -59.09539204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1724
total energy-change (2. order) :-0.2656507E+01 (-0.3644110E+00)
number of electron 63.0000152 magnetization 1.2013568
augmentation part 9.1142199 magnetization 0.3150053
Broyden mixing:
rms(total) = 0.21066E+00 rms(broyden)= 0.20632E+00
rms(prec ) = 0.24600E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6619
2.1684 0.0844 0.7913 0.6097 0.6097 0.5143 0.5143 0.0032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.40104395
-Hartree energ DENC = -5908.66382543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.89645430
PAW double counting = 5592.04550017 -5629.88651525
entropy T*S EENTRO = 0.00581645
eigenvalues EBANDS = -1018.86840423
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.74996060 eV
energy without entropy = -61.75577705 energy(sigma->0) = -61.75189941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1612
total energy-change (2. order) : 0.1172075E+01 (-0.8839707E-01)
number of electron 63.0000152 magnetization 1.0917330
augmentation part 9.1102096 magnetization 0.2102856
Broyden mixing:
rms(total) = 0.14907E+00 rms(broyden)= 0.14874E+00
rms(prec ) = 0.17736E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7256
2.2737 1.0120 1.0120 0.0844 0.6350 0.5141 0.5141 0.4819 0.0032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.40104395
-Hartree energ DENC = -5911.05289957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.86985112
PAW double counting = 5613.03099487 -5650.70989097
entropy T*S EENTRO = 0.00581701
eigenvalues EBANDS = -1015.44277146
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.57788561 eV
energy without entropy = -60.58370261 energy(sigma->0) = -60.57982461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1748
total energy-change (2. order) :-0.3877846E+00 (-0.1066475E-01)
number of electron 63.0000153 magnetization 1.0561449
augmentation part 9.1196841 magnetization 0.1815922
Broyden mixing:
rms(total) = 0.12240E+00 rms(broyden)= 0.12239E+00
rms(prec ) = 0.14669E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7779
2.3089 1.6798 0.0844 0.7696 0.7696 0.5504 0.5504 0.5314 0.5314 0.0032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.40104395
-Hartree energ DENC = -5912.06945050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.78625412
PAW double counting = 5610.36085905 -5648.08544531
entropy T*S EENTRO = 0.00581691
eigenvalues EBANDS = -1014.68471791
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.96567024 eV
energy without entropy = -60.97148715 energy(sigma->0) = -60.96760921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) : 0.1247263E+00 (-0.1629736E-02)
number of electron 63.0000153 magnetization 1.0516794
augmentation part 9.1217278 magnetization 0.1784855
Broyden mixing:
rms(total) = 0.11954E+00 rms(broyden)= 0.11953E+00
rms(prec ) = 0.14028E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7859
2.3208 1.7292 0.0844 0.8329 0.8329 0.7316 0.5251 0.5251 0.5295 0.5295
0.0032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.40104395
-Hartree energ DENC = -5912.61381567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.78795028
PAW double counting = 5602.68024720 -5640.33731583
entropy T*S EENTRO = 0.00581778
eigenvalues EBANDS = -1014.08484108
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.84094392 eV
energy without entropy = -60.84676171 energy(sigma->0) = -60.84288319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.1626908E+02 (-0.4054032E+01)
number of electron 63.0000112 magnetization 1.0513794
augmentation part 8.9553253 magnetization 1.9888463
Broyden mixing:
rms(total) = 0.26205E+01 rms(broyden)= 0.25817E+01
rms(prec ) = 0.29491E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7204
2.3212 1.7305 0.0844 0.8309 0.8309 0.7386 0.5249 0.5249 0.5275 0.5275
0.0032 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.40104395
-Hartree energ DENC = -5912.70457700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.78605104
PAW double counting = 5605.50212709 -5643.12881608
entropy T*S EENTRO = 0.01376162
eigenvalues EBANDS = -1030.29958131
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -77.11002124 eV
energy without entropy = -77.12378286 energy(sigma->0) = -77.11460845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.1654866E+03 (-0.1498803E+02)
number of electron 63.0000199 magnetization 1.0508530
augmentation part 8.2884943 magnetization 4.0502177
Broyden mixing:
rms(total) = 0.70232E+01 rms(broyden)= 0.68874E+01
rms(prec ) = 0.78802E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6652
2.3207 1.7329 0.8316 0.8316 0.0844 0.7346 0.5249 0.5249 0.5288 0.5288
0.0032 0.0002 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.40104395
-Hartree energ DENC = -5912.73609466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.66594599
PAW double counting = 5605.60225011 -5643.23021328
entropy T*S EENTRO = 0.00955224
eigenvalues EBANDS = -1196.62903601
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -242.59658221 eV
energy without entropy = -242.60613445 energy(sigma->0) = -242.59976629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1548
total energy-change (2. order) : 0.1930716E+03 (-0.6061360E+03)
number of electron 63.0000156 magnetization 1.0703096
augmentation part 9.1145589 magnetization 0.2089731
Broyden mixing:
rms(total) = 0.13269E+01 rms(broyden)= 0.23929E+00
rms(prec ) = 0.27523E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6196
2.3436 1.7073 0.8516 0.8516 0.0844 0.7063 0.5226 0.5226 0.5301 0.5301
0.0202 0.0032 0.0008 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.40104395
-Hartree energ DENC = -5913.08642275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 315.12619093
PAW double counting = 5604.59187950 -5642.18171805
entropy T*S EENTRO = 0.00076502
eigenvalues EBANDS = -1007.69671985
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -49.52501181 eV
energy without entropy = -49.52577683 energy(sigma->0) = -49.52526682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.9768758E+01 (-0.1184715E+01)
number of electron 63.0000154 magnetization 1.0408321
augmentation part 9.1204794 magnetization 0.1718497
Broyden mixing:
rms(total) = 0.27696E+00 rms(broyden)= 0.80378E-01
rms(prec ) = 0.95557E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5941
2.3464 1.7102 0.8609 0.8609 0.7071 0.5207 0.5207 0.5286 0.5286 0.0844
0.1543 0.0842 0.0032 0.0008 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.40104395
-Hartree energ DENC = -5911.47864081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.22987960
PAW double counting = 5615.77674006 -5653.25251101
entropy T*S EENTRO = 0.00581542
eigenvalues EBANDS = -1014.29606669
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.29377004 eV
energy without entropy = -59.29958545 energy(sigma->0) = -59.29570851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) :-0.1153097E+01 (-0.1697275E+00)
number of electron 63.0000153 magnetization 1.0235065
augmentation part 9.1224625 magnetization 0.1503783
Broyden mixing:
rms(total) = 0.12358E+00 rms(broyden)= 0.11059E+00
rms(prec ) = 0.13055E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6080
2.3367 1.7131 0.8324 0.8324 0.4706 0.4706 0.7253 0.5041 0.5041 0.5103
0.5103 0.0844 0.2290 0.0032 0.0008 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.40104395
-Hartree energ DENC = -5911.45120247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.76386702
PAW double counting = 5623.21155430 -5660.73465099
entropy T*S EENTRO = 0.00581724
eigenvalues EBANDS = -1014.96326524
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.44686674 eV
energy without entropy = -60.45268398 energy(sigma->0) = -60.44880582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) : 0.2201638E+01 (-0.3268386E+00)
number of electron 63.0000154 magnetization 1.0243122
augmentation part 9.1196173 magnetization 0.1546051
Broyden mixing:
rms(total) = 0.12389E+00 rms(broyden)= 0.12359E+00
rms(prec ) = 0.14181E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5773
2.3355 1.7147 0.8351 0.8351 0.4731 0.4731 0.7292 0.5102 0.5102 0.5141
0.5141 0.0844 0.2002 0.0801 0.0032 0.0005 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.40104395
-Hartree energ DENC = -5911.50387547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.72595994
PAW double counting = 5615.88645046 -5653.37726555
entropy T*S EENTRO = 0.00581704
eigenvalues EBANDS = -1012.70332881
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.24522900 eV
energy without entropy = -58.25104604 energy(sigma->0) = -58.24716802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.2449681E+01 (-0.3298066E+00)
number of electron 63.0000153 magnetization 1.0203852
augmentation part 9.1223173 magnetization 0.1477414
Broyden mixing:
rms(total) = 0.11259E+00 rms(broyden)= 0.11248E+00
rms(prec ) = 0.13508E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6759
2.3475 1.8097 1.2365 1.2365 1.1008 0.7292 0.7292 0.6725 0.0844 0.4790
0.4790 0.5114 0.3517 0.3517 0.0423 0.0032 0.0008 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.40104395
-Hartree energ DENC = -5911.54572907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.72382992
PAW double counting = 5616.66033370 -5654.16188425
entropy T*S EENTRO = 0.00581706
eigenvalues EBANDS = -1015.09829053
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.69490977 eV
energy without entropy = -60.70072683 energy(sigma->0) = -60.69684879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1428
total energy-change (2. order) : 0.6393451E+01 (-0.1641339E+02)
number of electron 63.0000160 magnetization 1.0230697
augmentation part 9.2214142 magnetization 0.0518670
Broyden mixing:
rms(total) = 0.83085E+00 rms(broyden)= 0.83007E+00
rms(prec ) = 0.11409E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6408
2.2325 1.9930 1.2346 1.2346 1.0719 0.7399 0.7399 0.6043 0.5269 0.4810
0.4810 0.0844 0.3504 0.3504 0.0423 0.0032 0.0025 0.0008 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.40104395
-Hartree energ DENC = -5911.75965857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.72869903
PAW double counting = 5616.57874969 -5654.07109728
entropy T*S EENTRO = 0.00616163
eigenvalues EBANDS = -1008.50532679
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.30145891 eV
energy without entropy = -54.30762053 energy(sigma->0) = -54.30351278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.5123445E+01 (-0.4762995E+01)
number of electron 63.0000153 magnetization 1.0264041
augmentation part 9.1232141 magnetization 0.1538737
Broyden mixing:
rms(total) = 0.15374E+00 rms(broyden)= 0.15086E+00
rms(prec ) = 0.16647E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6116
2.3889 1.8450 1.1862 1.1862 1.1131 0.7515 0.7515 0.6148 0.5247 0.4884
0.4884 0.3438 0.3438 0.0844 0.0717 0.0379 0.0032 0.0068 0.0008 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.40104395
-Hartree energ DENC = -5911.76980289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.74635687
PAW double counting = 5650.41901401 -5688.13240148
entropy T*S EENTRO = 0.00582301
eigenvalues EBANDS = -1013.41490701
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.42490408 eV
energy without entropy = -59.43072710 energy(sigma->0) = -59.42684509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1468
total energy-change (2. order) :-0.1236985E+01 (-0.1645557E+00)
number of electron 63.0000153 magnetization 1.0241540
augmentation part 9.1234796 magnetization 0.1514689
Broyden mixing:
rms(total) = 0.10883E+00 rms(broyden)= 0.10863E+00
rms(prec ) = 0.12994E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6260
2.4304 1.7171 1.7171 1.0156 1.0156 0.8319 0.8319 0.6978 0.5230 0.5230
0.5015 0.5015 0.3156 0.3156 0.0844 0.0706 0.0407 0.0032 0.0074 0.0008
0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.40104395
-Hartree energ DENC = -5911.70261126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.71983375
PAW double counting = 5621.60581897 -5659.11276440
entropy T*S EENTRO = 0.00581736
eigenvalues EBANDS = -1014.89899718
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.66188938 eV
energy without entropy = -60.66770673 energy(sigma->0) = -60.66382850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1564
total energy-change (2. order) :-0.1831836E-01 (-0.1484501E-02)
number of electron 63.0000153 magnetization 1.0223254
augmentation part 9.1235042 magnetization 0.1498236
Broyden mixing:
rms(total) = 0.10517E+00 rms(broyden)= 0.10516E+00
rms(prec ) = 0.12729E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6324
2.5086 1.7002 1.7002 1.0664 1.0664 0.8467 0.8467 0.7663 0.5459 0.5459
0.5117 0.5117 0.4325 0.0844 0.3311 0.3311 0.0645 0.0406 0.0032 0.0074
0.0008 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.40104395
-Hartree energ DENC = -5912.06445353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.72788442
PAW double counting = 5617.23994412 -5654.73750928
entropy T*S EENTRO = 0.00581726
eigenvalues EBANDS = -1014.57290412
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.68020774 eV
energy without entropy = -60.68602500 energy(sigma->0) = -60.68214683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2369514E+00 (-0.3375787E-02)
number of electron 63.0000153 magnetization 1.0259625
augmentation part 9.1226079 magnetization 0.1536617
Broyden mixing:
rms(total) = 0.91441E-01 rms(broyden)= 0.91439E-01
rms(prec ) = 0.11120E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6692
2.5236 1.7577 1.7577 1.3068 1.3068 0.7920 0.7920 0.7622 0.7622 0.7155
0.5279 0.5279 0.5000 0.5000 0.3287 0.3287 0.0844 0.0406 0.0648 0.0032
0.0074 0.0008 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.40104395
-Hartree energ DENC = -5912.28531761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.73758603
PAW double counting = 5618.40148965 -5655.90506413
entropy T*S EENTRO = 0.00581726
eigenvalues EBANDS = -1014.11878089
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.44325630 eV
energy without entropy = -60.44907357 energy(sigma->0) = -60.44519539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1564
total energy-change (2. order) :-0.2788094E+00 (-0.3660747E-02)
number of electron 63.0000153 magnetization 1.0301423
augmentation part 9.1228933 magnetization 0.1573127
Broyden mixing:
rms(total) = 0.10285E+00 rms(broyden)= 0.10285E+00
rms(prec ) = 0.12288E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7149
2.8156 1.9959 1.9959 1.3221 1.3221 1.0322 1.0322 0.7796 0.7796 0.6891
0.5315 0.5315 0.5018 0.5018 0.4663 0.0844 0.3287 0.3287 0.0406 0.0648
0.0074 0.0032 0.0008 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.40104395
-Hartree energ DENC = -5912.89335338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.75835375
PAW double counting = 5617.12093997 -5654.63334843
entropy T*S EENTRO = 0.00581746
eigenvalues EBANDS = -1013.80148848
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.72206572 eV
energy without entropy = -60.72788317 energy(sigma->0) = -60.72400487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.2513857E+05 (-0.2409985E+05)
number of electron 63.0000192 magnetization 1.0366968
augmentation part 7.3643068 magnetization 0.4481682
Broyden mixing:
rms(total) = 0.78987E+01 rms(broyden)= 0.77144E+01
rms(prec ) = 0.88763E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6861
2.8135 1.9961 1.9961 1.3222 1.3222 1.0307 1.0307 0.7775 0.7775 0.6984
0.5021 0.5021 0.5300 0.5300 0.4652 0.3287 0.3287 0.0844 0.0406 0.0648
0.0074 0.0032 0.0008 0.0005 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.40104395
-Hartree energ DENC = -5913.36663577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.77382390
PAW double counting = 5621.75918464 -5659.20743013
entropy T*S EENTRO = -0.01162981
eigenvalues EBANDS = -26151.96259768
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -25199.29427145 eV
energy without entropy = -25199.28264165 energy(sigma->0) = -25199.29039485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) : 0.2517442E+05 (-0.5428951E+03)
number of electron 63.0000152 magnetization 1.0631595
augmentation part 8.6354831 magnetization -0.6072568
Broyden mixing:
rms(total) = 0.17096E+01 rms(broyden)= 0.10425E+01
rms(prec ) = 0.12072E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6598
2.8131 1.9962 1.9962 1.3222 1.3222 1.0309 1.0309 0.7772 0.7772 0.6989
0.5021 0.5021 0.5298 0.5298 0.4652 0.3287 0.3287 0.0844 0.0648 0.0406
0.0074 0.0032 0.0008 0.0002 0.0002 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.40104395
-Hartree energ DENC = -5913.46193486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 315.63745090
PAW double counting = 5616.87414019 -5654.35846405
entropy T*S EENTRO = -0.02179195
eigenvalues EBANDS = -983.26771243
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.87729882 eV
energy without entropy = -24.85550686 energy(sigma->0) = -24.87003483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1772
total energy-change (2. order) :-0.3235168E+02 (-0.1782413E+02)
number of electron 63.0000155 magnetization 0.9752548
augmentation part 9.0423791 magnetization 0.1997481
Broyden mixing:
rms(total) = 0.32455E+00 rms(broyden)= 0.17350E+00
rms(prec ) = 0.19140E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6359
2.8136 1.9963 1.9963 1.3223 1.3223 1.0311 1.0311 0.7767 0.7767 0.6990
0.5021 0.5021 0.5297 0.5297 0.4655 0.3287 0.3287 0.0844 0.0648 0.0406
0.0056 0.0056 0.0032 0.0074 0.0037 0.0008 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.40104395
-Hartree energ DENC = -5910.56276229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.32718193
PAW double counting = 5618.14074474 -5655.62631238
entropy T*S EENTRO = 0.00600702
eigenvalues EBANDS = -1013.23485396
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.22898155 eV
energy without entropy = -57.23498858 energy(sigma->0) = -57.23098389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1604
total energy-change (2. order) :-0.3050433E+01 (-0.2406928E+01)
number of electron 63.0000154 magnetization 1.0160560
augmentation part 9.1316711 magnetization 0.1499165
Broyden mixing:
rms(total) = 0.12505E+00 rms(broyden)= 0.10765E+00
rms(prec ) = 0.12103E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6221
2.8238 2.0187 2.0187 1.3228 1.3228 0.9988 0.9988 0.7704 0.7704 0.7304
0.5352 0.5352 0.5008 0.5008 0.4542 0.3287 0.3287 0.0844 0.0971 0.0971
0.0648 0.0572 0.0406 0.0032 0.0074 0.0067 0.0008 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.40104395
-Hartree energ DENC = -5910.57444271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.71165808
PAW double counting = 5619.54723284 -5656.84688997
entropy T*S EENTRO = 0.00581688
eigenvalues EBANDS = -1015.84380284
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.27941433 eV
energy without entropy = -60.28523121 energy(sigma->0) = -60.28135329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.3720074E+00 (-0.5738552E-01)
number of electron 63.0000153 magnetization 1.0366987
augmentation part 9.1353629 magnetization 0.1692430
Broyden mixing:
rms(total) = 0.11752E+00 rms(broyden)= 0.11674E+00
rms(prec ) = 0.13348E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6279
2.7220 2.0949 2.0949 1.3122 1.3122 0.9991 0.9991 0.7860 0.7860 0.6768
0.5388 0.5086 0.5086 0.4971 0.4971 0.3816 0.3816 0.3287 0.3287 0.0844
0.1229 0.1229 0.0648 0.0406 0.0032 0.0074 0.0067 0.0008 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.40104395
-Hartree energ DENC = -5909.69458250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.60782429
PAW double counting = 5615.12767329 -5652.49353231
entropy T*S EENTRO = 0.00581731
eigenvalues EBANDS = -1016.92563520
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.65142173 eV
energy without entropy = -60.65723904 energy(sigma->0) = -60.65336084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1812
total energy-change (2. order) :-0.4034699E-01 (-0.2050092E-02)
number of electron 63.0000154 magnetization 1.0468538
augmentation part 9.1366350 magnetization 0.1795760
Broyden mixing:
rms(total) = 0.11712E+00 rms(broyden)= 0.11709E+00
rms(prec ) = 0.13531E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6592
2.4050 2.4050 2.3044 1.2520 1.2520 0.8630 0.8630 1.0032 1.0032 0.8076
0.7296 0.7296 0.5564 0.5564 0.4852 0.4852 0.4614 0.4614 0.3291 0.3291
0.0844 0.1436 0.1436 0.0648 0.0406 0.0032 0.0074 0.0067 0.0008 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.40104395
-Hartree energ DENC = -5909.55682910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.59193820
PAW double counting = 5613.57348295 -5650.96672861
entropy T*S EENTRO = 0.00581736
eigenvalues EBANDS = -1017.06046292
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.69176872 eV
energy without entropy = -60.69758608 energy(sigma->0) = -60.69370784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.6451518E-01 (-0.2927960E-03)
number of electron 63.0000154 magnetization 1.0532646
augmentation part 9.1357229 magnetization 0.1858339
Broyden mixing:
rms(total) = 0.10814E+00 rms(broyden)= 0.10814E+00
rms(prec ) = 0.12623E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6972
2.6086 2.6086 2.2579 1.2341 1.2341 1.1961 1.1961 0.9995 0.9561 0.9561
0.6859 0.6859 0.5864 0.5864 0.5680 0.5680 0.5608 0.4876 0.4876 0.3287
0.3287 0.0844 0.1417 0.1417 0.0648 0.0406 0.0032 0.0074 0.0067 0.0008
0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.40104395
-Hartree energ DENC = -5909.75627051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.60050289
PAW double counting = 5613.92120524 -5651.34463236
entropy T*S EENTRO = 0.00581745
eigenvalues EBANDS = -1016.77488965
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.62725354 eV
energy without entropy = -60.63307099 energy(sigma->0) = -60.62919269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.1079482E+00 (-0.7490771E-03)
number of electron 63.0000154 magnetization 1.0585712
augmentation part 9.1346070 magnetization 0.1908200
Broyden mixing:
rms(total) = 0.96816E-01 rms(broyden)= 0.96815E-01
rms(prec ) = 0.11418E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7314
2.8027 2.8027 2.2629 1.4025 1.4025 1.1221 1.1221 1.0153 1.0153 0.9577
0.9577 0.7533 0.7533 0.7102 0.5750 0.5750 0.5305 0.5305 0.4822 0.4822
0.3288 0.3288 0.0844 0.1419 0.1419 0.0648 0.0406 0.0032 0.0067 0.0074
0.0008 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.40104395
-Hartree energ DENC = -5910.01911372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.61459432
PAW double counting = 5614.97948929 -5652.42755756
entropy T*S EENTRO = 0.00581753
eigenvalues EBANDS = -1016.39354854
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.51930530 eV
energy without entropy = -60.52512283 energy(sigma->0) = -60.52124448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.1222355E-01 (-0.4490969E-04)
number of electron 63.0000154 magnetization 1.0589587
augmentation part 9.1333804 magnetization 0.1904971
Broyden mixing:
rms(total) = 0.91423E-01 rms(broyden)= 0.91423E-01
rms(prec ) = 0.10866E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7904
3.4339 3.4339 2.2842 1.3969 1.3969 1.4332 1.4332 1.0531 1.0531 0.9239
0.9239 0.9214 0.6817 0.6817 0.5534 0.5534 0.6204 0.6204 0.5669 0.4838
0.4838 0.3288 0.3288 0.0844 0.1418 0.1418 0.0648 0.0406 0.0032 0.0067
0.0074 0.0008 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.40104395
-Hartree energ DENC = -5910.39847279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.63550302
PAW double counting = 5615.91327303 -5653.38125626
entropy T*S EENTRO = 0.00581760
eigenvalues EBANDS = -1016.02740684
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.53152885 eV
energy without entropy = -60.53734644 energy(sigma->0) = -60.53346805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.1712989E-01 (-0.2056615E-04)
number of electron 63.0000154 magnetization 1.0570249
augmentation part 9.1325948 magnetization 0.1881060
Broyden mixing:
rms(total) = 0.89159E-01 rms(broyden)= 0.89159E-01
rms(prec ) = 0.10606E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8469
3.6324 3.6324 2.7699 1.3870 1.3870 1.7885 1.7885 1.0403 1.0403 1.0878
1.0163 1.0163 0.6845 0.6845 0.7461 0.7461 0.5457 0.5457 0.5698 0.5698
0.4837 0.4837 0.3288 0.3288 0.0844 0.1419 0.1419 0.0648 0.0406 0.0032
0.0067 0.0074 0.0008 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.40104395
-Hartree energ DENC = -5910.63696836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.65010813
PAW double counting = 5616.35914349 -5653.84220501
entropy T*S EENTRO = 0.00581767
eigenvalues EBANDS = -1015.80556806
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.54865874 eV
energy without entropy = -60.55447641 energy(sigma->0) = -60.55059797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) :-0.1536106E+00 (-0.1486688E-02)
number of electron 63.0000153 magnetization 1.0555345
augmentation part 9.1319479 magnetization 0.1859291
Broyden mixing:
rms(total) = 0.95484E-01 rms(broyden)= 0.95483E-01
rms(prec ) = 0.11292E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8722
5.0556 2.7145 2.7145 2.0689 2.0689 1.4010 1.4010 1.0365 1.0365 1.0666
1.0666 0.9611 0.9611 0.6880 0.6880 0.7079 0.5484 0.5484 0.5696 0.5696
0.5349 0.4840 0.4840 0.3288 0.3288 0.0844 0.1419 0.1419 0.0648 0.0406
0.0032 0.0074 0.0067 0.0008 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.40104395
-Hartree energ DENC = -5910.89162516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.66595772
PAW double counting = 5616.64680172 -5654.14159052
entropy T*S EENTRO = 0.00581779
eigenvalues EBANDS = -1015.70864424
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.70226930 eV
energy without entropy = -60.70808709 energy(sigma->0) = -60.70420856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.4623600E-01 (-0.1858525E-03)
number of electron 63.0000153 magnetization 1.0542895
augmentation part 9.1313813 magnetization 0.1844339
Broyden mixing:
rms(total) = 0.96616E-01 rms(broyden)= 0.96615E-01
rms(prec ) = 0.11409E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9075
5.7114 2.5366 2.5366 2.4954 2.3798 1.4087 1.4087 1.0519 1.0519 1.2635
1.2635 0.8982 0.8982 0.6991 0.6991 0.7114 0.6553 0.6553 0.5488 0.5488
0.5654 0.5654 0.4838 0.4838 0.3288 0.3288 0.0844 0.1419 0.1419 0.0648
0.0406 0.0032 0.0074 0.0067 0.0008 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.40104395
-Hartree energ DENC = -5911.06354731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.67638153
PAW double counting = 5616.92036680 -5654.42315724
entropy T*S EENTRO = 0.00581787
eigenvalues EBANDS = -1015.58538034
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.74850530 eV
energy without entropy = -60.75432317 energy(sigma->0) = -60.75044459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) :-0.1572539E-01 (-0.4531152E-04)
number of electron 63.0000153 magnetization 1.0521510
augmentation part 9.1305199 magnetization 0.1818980
Broyden mixing:
rms(total) = 0.93900E-01 rms(broyden)= 0.93900E-01
rms(prec ) = 0.11092E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9902
7.0759 3.4855 3.4855 2.5603 1.9570 1.3981 1.3981 1.4066 1.4066 1.0580
1.0580 0.9310 0.9310 0.6924 0.6924 0.7260 0.7260 0.6971 0.5493 0.5493
0.5858 0.5858 0.5635 0.4838 0.4838 0.3288 0.3288 0.0844 0.1419 0.1419
0.0648 0.0406 0.0032 0.0074 0.0067 0.0008 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.40104395
-Hartree energ DENC = -5911.38507239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.69430882
PAW double counting = 5617.27428532 -5654.78744731
entropy T*S EENTRO = 0.00581800
eigenvalues EBANDS = -1015.28713653
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.76423069 eV
energy without entropy = -60.77004869 energy(sigma->0) = -60.76617002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1700
total energy-change (2. order) : 0.2045231E-02 (-0.3764945E-04)
number of electron 63.0000153 magnetization 1.0488076
augmentation part 9.1293475 magnetization 0.1780713
Broyden mixing:
rms(total) = 0.89711E-01 rms(broyden)= 0.89711E-01
rms(prec ) = 0.10603E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0722
9.3752 3.9398 3.9398 2.4454 2.0335 1.3947 1.3947 1.3504 1.3504 1.0580
1.0580 0.9747 0.9747 0.8899 0.8899 0.6827 0.6827 0.7072 0.5479 0.5479
0.6215 0.6215 0.5724 0.5724 0.4838 0.4838 0.3288 0.3288 0.0844 0.1419
0.1419 0.0648 0.0406 0.0032 0.0074 0.0067 0.0008 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.40104395
-Hartree energ DENC = -5911.75407820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.71573846
PAW double counting = 5617.77343147 -5655.29864600
entropy T*S EENTRO = 0.00581818
eigenvalues EBANDS = -1014.92546275
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.76218546 eV
energy without entropy = -60.76800364 energy(sigma->0) = -60.76412485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.1833411E+03 (-0.6547047E+03)
number of electron 63.0000210 magnetization 1.0507623
augmentation part 8.4261267 magnetization -2.4746055
Broyden mixing:
rms(total) = 0.61830E+01 rms(broyden)= 0.59885E+01
rms(prec ) = 0.66274E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0446
9.3688 3.9380 3.9380 2.4421 2.0387 1.3947 1.3947 1.3539 1.3539 1.0580
1.0580 0.9734 0.9734 0.8891 0.8891 0.6826 0.6826 0.7104 0.5479 0.5479
0.6213 0.6213 0.5723 0.5723 0.4838 0.4838 0.3288 0.3288 0.0844 0.1419
0.1419 0.0648 0.0406 0.0074 0.0067 0.0032 0.0008 0.0000 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.40104395
-Hartree energ DENC = -5912.00143514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.73020054
PAW double counting = 5637.51273934 -5674.77558486
entropy T*S EENTRO = 0.00238034
eigenvalues EBANDS = -1198.29261423
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -244.10330062 eV
energy without entropy = -244.10568096 energy(sigma->0) = -244.10409407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1596
total energy-change (2. order) : 0.1944676E+03 (-0.1686742E+03)
number of electron 63.0000156 magnetization 0.9883314
augmentation part 9.0995765 magnetization 0.3089354
Broyden mixing:
rms(total) = 0.12393E+01 rms(broyden)= 0.17046E+00
rms(prec ) = 0.18481E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0208
9.4970 3.9277 3.9277 2.4583 2.0085 1.3946 1.3946 1.3453 1.3453 1.0579
1.0579 0.9733 0.9733 0.8857 0.8857 0.6829 0.6829 0.7394 0.5479 0.5479
0.6199 0.6199 0.5696 0.5696 0.4838 0.4838 0.3288 0.3288 0.0844 0.1419
0.1419 0.0648 0.0406 0.0074 0.0067 0.0032 0.0006 0.0008 0.0008 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.40104395
-Hartree energ DENC = -5912.50376113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 314.08873209
PAW double counting = 5633.01964910 -5670.06301785
entropy T*S EENTRO = -0.01031465
eigenvalues EBANDS = -1007.88799208
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -49.63569113 eV
energy without entropy = -49.62537648 energy(sigma->0) = -49.63225291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1524
total energy-change (2. order) :-0.1033118E+02 (-0.3361635E+01)
number of electron 63.0000154 magnetization 0.9964019
augmentation part 9.1280402 magnetization 0.1149549
Broyden mixing:
rms(total) = 0.26840E+00 rms(broyden)= 0.10371E+00
rms(prec ) = 0.11450E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9974
9.5361 3.9247 3.9247 2.4674 1.9712 1.3946 1.3946 1.3459 1.3459 1.0579
1.0579 0.9785 0.9785 0.8939 0.8939 0.6835 0.6835 0.7375 0.5479 0.5479
0.6201 0.6201 0.5701 0.5701 0.4838 0.4838 0.3288 0.3288 0.0844 0.1419
0.1419 0.0648 0.0406 0.0138 0.0138 0.0074 0.0067 0.0032 0.0026 0.0008
0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.40104395
-Hartree energ DENC = -5912.48179736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.11080053
PAW double counting = 5632.28041914 -5669.95328529
entropy T*S EENTRO = 0.00582593
eigenvalues EBANDS = -1013.64984865
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.96687230 eV
energy without entropy = -59.97269823 energy(sigma->0) = -59.96881428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1900
total energy-change (2. order) :-0.5982108E+02 (-0.4937392E+02)
number of electron 63.0000197 magnetization 0.9938925
augmentation part 8.2012381 magnetization -0.7607877
Broyden mixing:
rms(total) = 0.55712E+01 rms(broyden)= 0.54437E+01
rms(prec ) = 0.64284E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9754
9.6056 3.9186 3.9186 2.4642 1.9578 1.3946 1.3946 1.3544 1.3544 1.0579
1.0579 0.9771 0.9771 0.8948 0.8948 0.6835 0.6835 0.7216 0.5479 0.5479
0.6227 0.6227 0.5713 0.5713 0.4838 0.4838 0.3288 0.3288 0.0844 0.1419
0.1419 0.0648 0.0406 0.0182 0.0182 0.0141 0.0074 0.0067 0.0032 0.0027
0.0008 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.40104395
-Hartree energ DENC = -5910.29928080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.63899874
PAW double counting = 5648.90318987 -5684.83088422
entropy T*S EENTRO = 0.02185024
eigenvalues EBANDS = -1076.94284111
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -119.78795388 eV
energy without entropy = -119.80980412 energy(sigma->0) = -119.79523730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) : 0.6476347E+02 (-0.2973318E+03)
number of electron 63.0000155 magnetization 1.0546529
augmentation part 9.1046770 magnetization 0.1482094
Broyden mixing:
rms(total) = 0.10035E+01 rms(broyden)= 0.11105E+00
rms(prec ) = 0.11749E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9515
9.3880 3.9257 3.9257 2.4680 1.9620 1.3946 1.3946 1.3597 1.3597 1.0578
1.0578 0.9813 0.9813 0.8967 0.8967 0.6837 0.6837 0.7098 0.5479 0.5479
0.6248 0.6248 0.5729 0.5729 0.4838 0.4838 0.3288 0.3288 0.0892 0.0844
0.1419 0.1419 0.0406 0.0648 0.0634 0.0190 0.0032 0.0027 0.0074 0.0067
0.0039 0.0008 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.40104395
-Hartree energ DENC = -5911.23413720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 312.82017970
PAW double counting = 5627.71205550 -5665.29715849
entropy T*S EENTRO = 0.00583921
eigenvalues EBANDS = -1012.75227960
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.02448748 eV
energy without entropy = -55.03032670 energy(sigma->0) = -55.02643389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
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| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 7 1 8 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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