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 02:30:53
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 0.384 0.427 0.535- 5 1.36 10 1.36 6 1.37 2 1.50
2 0.441 0.533 0.397- 4 1.34 3 1.50 1 1.50
3 0.581 0.524 0.331- 8 1.36 7 1.36 9 1.37 2 1.50
4 0.351 0.585 0.284- 2 1.34
5 0.262 0.484 0.582- 1 1.36
6 0.369 0.264 0.484- 1 1.37
7 0.617 0.672 0.258- 3 1.36
8 0.670 0.489 0.453- 3 1.36
9 0.592 0.403 0.210- 3 1.37
10 0.466 0.425 0.671- 1 1.36
11 0.465 0.810 0.558- 12 0.75
12 0.452 0.902 0.555- 11 0.75
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)
0.384449130 0.426657290 0.534759630
0.440950400 0.533462070 0.397267650
0.580905070 0.524363110 0.330608480
0.350593240 0.584535180 0.283974490
0.262417310 0.483950620 0.581550240
0.368684840 0.263940190 0.483755500
0.616675150 0.671666970 0.258434370
0.669963110 0.488572050 0.453404970
0.591829500 0.403101300 0.210213870
0.465542760 0.425004180 0.670908880
0.464734680 0.810427990 0.557670850
0.451644940 0.902393420 0.555292760
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)
0.38444913 0.42665729 0.53475963
0.44095040 0.53346207 0.39726765
0.58090507 0.52436311 0.33060848
0.35059324 0.58453518 0.28397449
0.26241731 0.48395062 0.58155024
0.36868484 0.26394019 0.48375550
0.61667515 0.67166697 0.25843437
0.66996311 0.48857205 0.45340497
0.59182950 0.40310130 0.21021387
0.46554276 0.42500418 0.67090888
0.46473468 0.81042799 0.55767085
0.45164494 0.90239342 0.55529276
position of ions in cartesian coordinates (Angst):
3.84449130 3.41325832 4.27807704
4.40950400 4.26769656 3.17814120
5.80905070 4.19490488 2.64486784
3.50593240 4.67628144 2.27179592
2.62417310 3.87160496 4.65240192
3.68684840 2.11152152 3.87004400
6.16675150 5.37333576 2.06747496
6.69963110 3.90857640 3.62723976
5.91829500 3.22481040 1.68171096
4.65542760 3.40003344 5.36727104
4.64734680 6.48342392 4.46136680
4.51644940 7.21914736 4.44234208
--------------------------------------------------------------------------------------------------------
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 91224. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1271. 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 1348
Maximum index for augmentation-charges 394 (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) : 0.5877256E+03 (-0.2274505E+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 = 1512.22847230
-Hartree energ DENC = -5873.06144272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.49070757
PAW double counting = 4102.18079837 -4139.55860478
entropy T*S EENTRO = 0.00103740
eigenvalues EBANDS = -426.87532119
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 587.72561639 eV
energy without entropy = 587.72457899 energy(sigma->0) = 587.72527059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2116
total energy-change (2. order) :-0.5528649E+03 (-0.5296822E+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 = 1512.22847230
-Hartree energ DENC = -5873.06144272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.49070757
PAW double counting = 4102.18079837 -4139.55860478
entropy T*S EENTRO = 0.00358044
eigenvalues EBANDS = -979.74276991
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 34.86071071 eV
energy without entropy = 34.85713027 energy(sigma->0) = 34.85951723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.8708232E+02 (-0.8667956E+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 = 1512.22847230
-Hartree energ DENC = -5873.06144272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.49070757
PAW double counting = 4102.18079837 -4139.55860478
entropy T*S EENTRO = 0.00667766
eigenvalues EBANDS = -1066.82818922
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -52.22161138 eV
energy without entropy = -52.22828904 energy(sigma->0) = -52.22383727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.1456400E+01 (-0.1448086E+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 = 1512.22847230
-Hartree energ DENC = -5873.06144272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.49070757
PAW double counting = 4102.18079837 -4139.55860478
entropy T*S EENTRO = 0.00584956
eigenvalues EBANDS = -1068.28376139
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -53.67801164 eV
energy without entropy = -53.68386121 energy(sigma->0) = -53.67996150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.3855530E-01 (-0.3849754E-01)
number of electron 63.0000075 magnetization 7.0184396
augmentation part 9.6595247 magnetization 6.1649737
Broyden mixing:
rms(total) = 0.25714E+01 rms(broyden)= 0.25681E+01
rms(prec ) = 0.27741E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1512.22847230
-Hartree energ DENC = -5873.06144272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.49070757
PAW double counting = 4102.18079837 -4139.55860478
entropy T*S EENTRO = 0.00585639
eigenvalues EBANDS = -1068.32232351
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -53.71656694 eV
energy without entropy = -53.72242333 energy(sigma->0) = -53.71851907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.3273765E+04 (-0.3281306E+04)
number of electron 63.0000074 magnetization 6.5870310
augmentation part 8.3457419 magnetization 6.3204405
Broyden mixing:
rms(total) = 0.67658E+01 rms(broyden)= 0.66252E+01
rms(prec ) = 0.76786E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1826
0.1826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1512.22847230
-Hartree energ DENC = -5945.58405411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 329.92552002
PAW double counting = 4707.79849549 -4746.72281471
entropy T*S EENTRO = 0.01020454
eigenvalues EBANDS = -4291.45702315
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3327.48123020 eV
energy without entropy = -3327.49143474 energy(sigma->0) = -3327.48463171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1708
total energy-change (2. order) :-0.3735990E+05 (-0.4102262E+05)
number of electron 63.0000072 magnetization 6.2689336
augmentation part 8.3434318 magnetization 7.8496376
Broyden mixing:
rms(total) = 0.73594E+01 rms(broyden)= 0.69671E+01
rms(prec ) = 0.79355E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1500
0.2103 0.0898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1512.22847230
-Hartree energ DENC = -5927.37481297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 330.85729811
PAW double counting = 4735.90141067 -4774.88290828
entropy T*S EENTRO = 0.00442550
eigenvalues EBANDS = -41670.43735948
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -40687.38350472 eV
energy without entropy = -40687.38793022 energy(sigma->0) = -40687.38497989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.4064704E+05 (-0.6432815E+03)
number of electron 63.0000059 magnetization 5.3046498
augmentation part 9.1522901 magnetization 4.4324364
Broyden mixing:
rms(total) = 0.31549E+01 rms(broyden)= 0.27566E+01
rms(prec ) = 0.28613E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2534
0.5416 0.1093 0.1093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1512.22847230
-Hartree energ DENC = -5919.49352804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.21550491
PAW double counting = 4770.56810178 -4808.11591723
entropy T*S EENTRO = 0.00139771
eigenvalues EBANDS = -1033.06759959
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -40.34359874 eV
energy without entropy = -40.34499645 energy(sigma->0) = -40.34406464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1620
total energy-change (2. order) : 0.1331562E+01 (-0.2319086E+02)
number of electron 63.0000070 magnetization 3.6352121
augmentation part 9.2848783 magnetization 2.5702138
Broyden mixing:
rms(total) = 0.12053E+01 rms(broyden)= 0.11552E+01
rms(prec ) = 0.12203E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3304
0.8221 0.2307 0.1343 0.1343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1512.22847230
-Hartree energ DENC = -5921.03548222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 321.83125294
PAW double counting = 5091.60713098 -5129.80431457
entropy T*S EENTRO = 0.00592162
eigenvalues EBANDS = -1020.16498727
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.01203680 eV
energy without entropy = -39.01795842 energy(sigma->0) = -39.01401067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.1373295E+02 (-0.2257018E+01)
number of electron 63.0000068 magnetization 2.4942633
augmentation part 9.1829635 magnetization 1.5133203
Broyden mixing:
rms(total) = 0.59678E+00 rms(broyden)= 0.59228E+00
rms(prec ) = 0.63952E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4395
0.8709 0.7562 0.3183 0.1262 0.1262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1512.22847230
-Hartree energ DENC = -5934.80417863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 315.29843582
PAW double counting = 5317.87986703 -5356.51680491
entropy T*S EENTRO = 0.00587924
eigenvalues EBANDS = -1013.15663167
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -52.74499139 eV
energy without entropy = -52.75087064 energy(sigma->0) = -52.74695114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.5015944E+01 (-0.2830007E+00)
number of electron 63.0000067 magnetization 1.5329718
augmentation part 9.1302075 magnetization 0.6060409
Broyden mixing:
rms(total) = 0.41927E+00 rms(broyden)= 0.41900E+00
rms(prec ) = 0.44383E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5915
1.1717 1.1717 0.6365 0.3172 0.1259 0.1259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1512.22847230
-Hartree energ DENC = -5940.55123168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 312.03387196
PAW double counting = 5424.05713152 -5462.37927312
entropy T*S EENTRO = 0.00586827
eigenvalues EBANDS = -1009.47574394
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.76093527 eV
energy without entropy = -57.76680353 energy(sigma->0) = -57.76289136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.2776784E+01 (-0.7279878E-01)
number of electron 63.0000068 magnetization 1.0664535
augmentation part 9.1332641 magnetization 0.1753596
Broyden mixing:
rms(total) = 0.23635E+00 rms(broyden)= 0.23631E+00
rms(prec ) = 0.25683E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7134
1.9242 0.9599 0.9245 0.1259 0.1259 0.3193 0.6143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1512.22847230
-Hartree energ DENC = -5939.14024320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.22151451
PAW double counting = 5526.33954664 -5564.13450697
entropy T*S EENTRO = 0.00586480
eigenvalues EBANDS = -1012.37833638
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.53771887 eV
energy without entropy = -60.54358367 energy(sigma->0) = -60.53967380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1540
total energy-change (2. order) : 0.5615310E+01 (-0.1696912E+03)
number of electron 63.0000072 magnetization 1.0857381
augmentation part 9.2152584 magnetization 0.1236862
Broyden mixing:
rms(total) = 0.85466E+00 rms(broyden)= 0.85402E+00
rms(prec ) = 0.11397E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6464
1.8154 1.0778 1.0271 0.5895 0.3205 0.1259 0.1259 0.0891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1512.22847230
-Hartree energ DENC = -5937.54462064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.87999576
PAW double counting = 5593.23437240 -5630.29064119
entropy T*S EENTRO = 0.00580176
eigenvalues EBANDS = -1008.75575857
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.92240875 eV
energy without entropy = -54.92821051 energy(sigma->0) = -54.92434267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.5284616E+01 (-0.3949221E+01)
number of electron 63.0000069 magnetization 1.0626661
augmentation part 9.1306681 magnetization 0.1865636
Broyden mixing:
rms(total) = 0.21374E+00 rms(broyden)= 0.21208E+00
rms(prec ) = 0.24038E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6514
1.7509 1.3984 0.9853 0.6069 0.4763 0.3186 0.1259 0.1259 0.0742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1512.22847230
-Hartree energ DENC = -5937.93993992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.83539877
PAW double counting = 5602.72279068 -5640.30931322
entropy T*S EENTRO = 0.00586527
eigenvalues EBANDS = -1013.07026812
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.20702479 eV
energy without entropy = -60.21289006 energy(sigma->0) = -60.20897988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.2574529E+00 (-0.3122279E+00)
number of electron 63.0000068 magnetization 1.0269804
augmentation part 9.1314519 magnetization 0.1531528
Broyden mixing:
rms(total) = 0.13142E+00 rms(broyden)= 0.13124E+00
rms(prec ) = 0.14485E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6717
2.0398 1.4121 0.9307 0.6687 0.6687 0.1259 0.1259 0.3229 0.3459 0.0767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1512.22847230
-Hartree energ DENC = -5937.11083223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.77531081
PAW double counting = 5611.21535705 -5648.81941536
entropy T*S EENTRO = 0.00586378
eigenvalues EBANDS = -1014.07920349
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.46447771 eV
energy without entropy = -60.47034148 energy(sigma->0) = -60.46643230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1604
total energy-change (2. order) :-0.1541001E+00 (-0.4523249E-02)
number of electron 63.0000068 magnetization 1.0049129
augmentation part 9.1307784 magnetization 0.1316426
Broyden mixing:
rms(total) = 0.10758E+00 rms(broyden)= 0.10757E+00
rms(prec ) = 0.12279E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7456
2.1298 1.9219 0.9328 0.8181 0.8181 0.1259 0.1259 0.3188 0.4670 0.4670
0.0765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1512.22847230
-Hartree energ DENC = -5936.48009417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.71682352
PAW double counting = 5624.18651456 -5661.71827709
entropy T*S EENTRO = 0.00586207
eigenvalues EBANDS = -1014.87784848
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.61857785 eV
energy without entropy = -60.62443992 energy(sigma->0) = -60.62053187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.8492090E+05 (-0.7595345E+05)
number of electron 63.0000059 magnetization 1.0089649
augmentation part 6.6015301 magnetization -7.5277010
Broyden mixing:
rms(total) = 0.11407E+02 rms(broyden)= 0.11313E+02
rms(prec ) = 0.12188E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6834
2.1244 1.9283 0.9258 0.8200 0.8200 0.4673 0.4673 0.3188 0.1259 0.1259
0.0765 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1512.22847230
-Hartree energ DENC = -5936.27816339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.70216699
PAW double counting = 5659.28943448 -5699.17105471
entropy T*S EENTRO = -0.00436202
eigenvalues EBANDS = -85933.60185311
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84981.51539002 eV
energy without entropy = -84981.51102800 energy(sigma->0) = -84981.51393602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) : 0.8499820E+05 (-0.6285749E+03)
number of electron 63.0000069 magnetization 1.0964042
augmentation part 8.2808256 magnetization -2.9721490
Broyden mixing:
rms(total) = 0.20577E+01 rms(broyden)= 0.16992E+01
rms(prec ) = 0.20316E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6311
2.0787 1.9851 0.8727 0.8417 0.8417 0.4678 0.4678 0.3188 0.1259 0.1259
0.0765 0.0004 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1512.22847230
-Hartree energ DENC = -5936.47898959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 314.26726694
PAW double counting = 5631.97273177 -5669.49700342
entropy T*S EENTRO = 0.00608779
eigenvalues EBANDS = -942.13418355
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 16.68435167 eV
energy without entropy = 16.67826388 energy(sigma->0) = 16.68232241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1724
total energy-change (2. order) :-0.6916005E+02 (-0.4115080E+02)
number of electron 63.0000067 magnetization 0.9282713
augmentation part 8.9219196 magnetization 0.2753566
Broyden mixing:
rms(total) = 0.40755E+00 rms(broyden)= 0.32500E+00
rms(prec ) = 0.36349E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5883
2.1331 1.9377 0.8790 0.8399 0.8399 0.4684 0.4684 0.3188 0.1259 0.1259
0.0765 0.0110 0.0110 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1512.22847230
-Hartree energ DENC = -5933.55023229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.06545916
PAW double counting = 5622.47438404 -5659.97016406
entropy T*S EENTRO = 0.00077789
eigenvalues EBANDS = -1010.04436776
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -52.47570129 eV
energy without entropy = -52.47647918 energy(sigma->0) = -52.47596059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1668
total energy-change (2. order) :-0.7716126E+01 (-0.7055191E+01)
number of electron 63.0000068 magnetization 0.9731867
augmentation part 9.1461131 magnetization 0.1133153
Broyden mixing:
rms(total) = 0.13875E+00 rms(broyden)= 0.12412E+00
rms(prec ) = 0.13664E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6237
2.2407 2.2407 0.8862 0.8273 0.8273 0.5568 0.5568 0.1259 0.1259 0.3159
0.2771 0.2771 0.0765 0.0205 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1512.22847230
-Hartree energ DENC = -5930.93405667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.50320776
PAW double counting = 5642.01521983 -5679.21451975
entropy T*S EENTRO = 0.00585648
eigenvalues EBANDS = -1020.11597686
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.19182749 eV
energy without entropy = -60.19768397 energy(sigma->0) = -60.19377965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1700
total energy-change (2. order) :-0.3285824E+00 (-0.1780180E+00)
number of electron 63.0000068 magnetization 0.9813449
augmentation part 9.1408047 magnetization 0.1157987
Broyden mixing:
rms(total) = 0.10716E+00 rms(broyden)= 0.10630E+00
rms(prec ) = 0.12035E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7108
2.7404 2.5323 0.9937 0.9937 0.9890 0.6618 0.6618 0.5707 0.3193 0.3666
0.1259 0.1259 0.1935 0.0765 0.0206 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1512.22847230
-Hartree energ DENC = -5931.35408526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.45773291
PAW double counting = 5635.49802164 -5672.76439571
entropy T*S EENTRO = 0.00585667
eigenvalues EBANDS = -1019.91198189
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.52040989 eV
energy without entropy = -60.52626656 energy(sigma->0) = -60.52236212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.1451592E-01 (-0.5296239E-02)
number of electron 63.0000068 magnetization 0.9944908
augmentation part 9.1392044 magnetization 0.1282637
Broyden mixing:
rms(total) = 0.98273E-01 rms(broyden)= 0.98232E-01
rms(prec ) = 0.11253E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7472
3.1147 2.4252 1.1155 1.1155 0.9503 0.7696 0.7696 0.6064 0.6064 0.3195
0.3685 0.1259 0.1259 0.1914 0.0765 0.0206 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1512.22847230
-Hartree energ DENC = -5931.77266821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.47494009
PAW double counting = 5633.99951159 -5671.29298526
entropy T*S EENTRO = 0.00585680
eigenvalues EBANDS = -1019.49802256
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.53492581 eV
energy without entropy = -60.54078261 energy(sigma->0) = -60.53687808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1764
total energy-change (2. order) :-0.1612948E-02 (-0.2625250E-03)
number of electron 63.0000068 magnetization 1.0070169
augmentation part 9.1383641 magnetization 0.1400708
Broyden mixing:
rms(total) = 0.92370E-01 rms(broyden)= 0.92368E-01
rms(prec ) = 0.10698E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7663
3.0100 2.5583 1.2432 1.2432 0.9136 0.9136 0.8891 0.6149 0.6149 0.5652
0.3194 0.3658 0.1259 0.1259 0.1922 0.0765 0.0206 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1512.22847230
-Hartree energ DENC = -5932.09245196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.49151973
PAW double counting = 5631.22826629 -5668.55023581
entropy T*S EENTRO = 0.00585705
eigenvalues EBANDS = -1019.16793580
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.53653876 eV
energy without entropy = -60.54239581 energy(sigma->0) = -60.53849111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1724
total energy-change (2. order) :-0.1298038E-01 (-0.6018452E-04)
number of electron 63.0000068 magnetization 1.0229096
augmentation part 9.1368784 magnetization 0.1551410
Broyden mixing:
rms(total) = 0.87645E-01 rms(broyden)= 0.87644E-01
rms(prec ) = 0.10255E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7921
2.8391 2.5794 1.3095 1.3095 1.1539 1.1539 0.9651 0.6471 0.6471 0.6087
0.6087 0.3194 0.3674 0.1259 0.1259 0.1920 0.0765 0.0206 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1512.22847230
-Hartree energ DENC = -5932.39125404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.50915106
PAW double counting = 5629.25117086 -5666.60411402
entropy T*S EENTRO = 0.00585728
eigenvalues EBANDS = -1018.86877201
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.54951914 eV
energy without entropy = -60.55537642 energy(sigma->0) = -60.55147156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1484
total energy-change (2. order) : 0.5553182E+01 (-0.8241799E+02)
number of electron 63.0000072 magnetization 1.0178733
augmentation part 9.2253002 magnetization 0.0572439
Broyden mixing:
rms(total) = 0.82774E+00 rms(broyden)= 0.82703E+00
rms(prec ) = 0.11179E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7571
3.1077 2.4359 1.3298 1.3298 1.0879 1.0879 0.9578 0.6602 0.6602 0.5998
0.5998 0.3194 0.3683 0.1259 0.1259 0.1920 0.0765 0.0005 0.0206 0.0551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1512.22847230
-Hartree energ DENC = -5932.86344595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.54008055
PAW double counting = 5628.60119004 -5665.54075925
entropy T*S EENTRO = 0.00580554
eigenvalues EBANDS = -1013.28764954
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.99633689 eV
energy without entropy = -55.00214243 energy(sigma->0) = -54.99827207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) :-0.6032971E+01 (-0.3915151E+01)
number of electron 63.0000068 magnetization 1.0079636
augmentation part 9.1340909 magnetization 0.1395198
Broyden mixing:
rms(total) = 0.23330E+00 rms(broyden)= 0.23174E+00
rms(prec ) = 0.27067E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7204
3.1089 2.4330 1.3266 1.3266 1.0862 1.0862 0.9579 0.6585 0.6585 0.5994
0.5994 0.3194 0.3683 0.1259 0.1259 0.1920 0.0765 0.0508 0.0206 0.0005
0.0072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1512.22847230
-Hartree energ DENC = -5932.84192628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.54456315
PAW double counting = 5629.33353037 -5666.72968282
entropy T*S EENTRO = 0.00585761
eigenvalues EBANDS = -1018.89009199
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.02930822 eV
energy without entropy = -61.03516583 energy(sigma->0) = -61.03126076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1532
total energy-change (2. order) : 0.4122234E+00 (-0.5086311E+00)
number of electron 63.0000068 magnetization 1.0278762
augmentation part 9.1352323 magnetization 0.1603916
Broyden mixing:
rms(total) = 0.89158E-01 rms(broyden)= 0.88904E-01
rms(prec ) = 0.10432E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7077
3.1180 2.3960 1.4188 1.4188 1.0566 1.0566 0.9200 0.6750 0.6750 0.5940
0.5940 0.3678 0.3194 0.1259 0.1259 0.1920 0.1644 0.1644 0.0765 0.0005
0.0206 0.0892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1512.22847230
-Hartree energ DENC = -5932.65095036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.51912862
PAW double counting = 5630.29591013 -5667.66775274
entropy T*S EENTRO = 0.00585757
eigenvalues EBANDS = -1018.66771976
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.61708480 eV
energy without entropy = -60.62294236 energy(sigma->0) = -60.61903732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
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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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