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 2024.09.02 18:57:09
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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 = 1.11 0.32 0.73
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| 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 Si 05Jan2001
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
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom 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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-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
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 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (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 0.977 0.087 0.601- 20 1.73
2 0.050 0.262 0.659- 18 2.06
3 0.924 0.498 0.509- 13 1.97
4 0.539 0.048 0.196- 6 2.27 16 2.31
5 0.556 0.953 0.524- 29 0.38
6 0.352 0.134 0.244- 4 2.27
7 0.591 0.396 0.465- 12 2.48
8 0.858 0.370 0.740- 18 1.58
9 0.783 0.729 0.377- 14 1.49 26 1.74
10 0.242 0.979 0.151- 30 1.26
11 0.400 0.180 0.606-
12 0.301 0.358 0.391- 7 2.48
13 0.108 0.568 0.501- 28 1.80 3 1.97
14 0.703 0.795 0.419- 9 1.49 26 2.65
15 0.891 0.593 0.270- 28 1.91
16 0.722 0.959 0.245- 4 2.31
17 0.942 0.671 0.769-
18 0.062 0.360 0.725- 8 1.58 2 2.06
19 0.756 0.207 0.026- 22 2.58
20 0.138 0.058 0.502- 34 0.84 1 1.73
21 0.040 0.205 0.429-
22 0.976 0.108 0.004- 30 2.52 19 2.58
23 0.979 0.433 0.181- 32 2.65
24 0.025 0.736 0.044- 25 1.53
25 0.107 0.770 0.932- 24 1.53
26 0.968 0.711 0.464- 9 1.74 28 1.96 14 2.65
27 0.882 0.807 0.638-
28 0.058 0.630 0.383- 13 1.80 15 1.91 26 1.96
29 0.543 0.935 0.514- 5 0.38
30 0.199 0.021 0.069- 10 1.26 22 2.52
31 0.552 0.606 0.623-
32 0.221 0.517 0.265- 35 2.00 23 2.65
33 0.454 0.754 0.860-
34 0.149 0.099 0.484- 20 0.84
35 0.406 0.572 0.182- 32 2.00
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 2.5659458966
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 19.6631000000, 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 : 1632.9616
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
position of ions in fractional coordinates (direct lattice)
0.976591790 0.086780240 0.600806050
0.050350270 0.262156190 0.659128300
0.924244260 0.498392990 0.509298650
0.539370920 0.048074950 0.196081890
0.555643030 0.952909820 0.524047320
0.352368860 0.133754800 0.244098250
0.591444270 0.395893690 0.464501480
0.857793000 0.369647870 0.740209060
0.782691520 0.729411700 0.377187140
0.241723200 0.979232670 0.151433330
0.399855240 0.179568000 0.605673910
0.301223430 0.357642600 0.391302900
0.107686950 0.568321640 0.500503210
0.703151650 0.794556910 0.419348930
0.891034310 0.593148910 0.270043730
0.722303910 0.958677690 0.244938860
0.942316810 0.671357730 0.769111960
0.061909970 0.360439790 0.725270920
0.756059160 0.206889280 0.025876600
0.137925970 0.057547370 0.502280000
0.040018910 0.205412460 0.429494320
0.975699170 0.107974770 0.003503110
0.979256270 0.432800560 0.181167090
0.024576520 0.735772210 0.043950240
0.107045360 0.770306820 0.931505630
0.968221080 0.711497400 0.463644560
0.881731980 0.806553250 0.638099050
0.058407320 0.629545480 0.382570960
0.543214730 0.934782430 0.514289320
0.198827210 0.020903820 0.068652960
0.552029530 0.606348530 0.623091630
0.220908880 0.517483650 0.264984100
0.454327150 0.754230550 0.860025470
0.149047940 0.098770290 0.484219880
0.406493100 0.571884380 0.181571440
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
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050856681 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.050856681 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 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 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 105
number of dos NEDOS = 301 number of ions NIONS = 35
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 207360
max r-space proj IRMAX = 1449 max aug-charges IRDMAX= 4445
dimension x,y,z NGX = 40 NGY = 96 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 192 NGZF= 108
support grid NGXF= 80 NGYF= 192 NGZF= 108
ions per type = 32 2 1
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.12, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.23, 16.57 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. 12.50 32.07 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 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= -0.134E-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 = 28.09 1.00 16.00
Ionic Valenz
ZVAL = 4.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 136.0000 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 = 0.24E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 46.66 314.85
Fermi-wavevector in a.u.,A,eV,Ry = 0.714928 1.351019 6.954243 0.511122
Thomas-Fermi vector in A = 1.802956
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 37
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 : 1632.96
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.97659179 0.08678024 0.60080605
0.05035027 0.26215619 0.65912830
0.92424426 0.49839299 0.50929865
0.53937092 0.04807495 0.19608189
0.55564303 0.95290982 0.52404732
0.35236886 0.13375480 0.24409825
0.59144427 0.39589369 0.46450148
0.85779300 0.36964787 0.74020906
0.78269152 0.72941170 0.37718714
0.24172320 0.97923267 0.15143333
0.39985524 0.17956800 0.60567391
0.30122343 0.35764260 0.39130290
0.10768695 0.56832164 0.50050321
0.70315165 0.79455691 0.41934893
0.89103431 0.59314891 0.27004373
0.72230391 0.95867769 0.24493886
0.94231681 0.67135773 0.76911196
0.06190997 0.36043979 0.72527092
0.75605916 0.20688928 0.02587660
0.13792597 0.05754737 0.50228000
0.04001891 0.20541246 0.42949432
0.97569917 0.10797477 0.00350311
0.97925627 0.43280056 0.18116709
0.02457652 0.73577221 0.04395024
0.10704536 0.77030682 0.93150563
0.96822108 0.71149740 0.46364456
0.88173198 0.80655325 0.63809905
0.05840732 0.62954548 0.38257096
0.54321473 0.93478243 0.51428932
0.19882721 0.02090382 0.06865296
0.55202953 0.60634853 0.62309163
0.22090888 0.51748365 0.26498410
0.45432715 0.75423055 0.86002547
0.14904794 0.09877029 0.48421988
0.40649310 0.57188438 0.18157144
position of ions in cartesian coordinates (Angst):
7.48372055 1.70636854 6.51109137
0.38583915 5.15480338 7.14314476
7.08257619 9.79995120 5.51940189
4.13325330 0.94530255 2.12499042
4.25794810 18.73716108 5.67923706
2.70023781 2.63003401 2.64535620
4.53229659 7.78449722 5.03392331
6.57335354 7.26842303 8.02183804
5.99784339 14.34249520 4.08767510
1.85234905 19.25474991 1.64112237
3.06413069 3.53086354 6.56384564
2.30830527 7.03236221 4.24065127
0.82521587 11.17496524 5.42408342
5.38832141 15.62345198 4.54459339
6.82808502 11.66314633 2.92653411
5.53508709 18.85057529 2.65446611
7.22106795 13.20097418 8.33506628
0.47442229 7.08736363 7.85994953
5.79375695 4.06808460 0.28043144
1.05694050 1.13155969 5.44333895
0.30666891 4.03904574 4.65454161
7.47688031 2.12311870 0.03796411
7.50413872 8.51020069 1.96335486
0.18833233 14.46756254 0.47630018
0.82029930 15.14662003 10.09496870
7.41957496 13.99024453 5.02463664
6.75680034 15.85933721 6.91524531
0.44758113 12.37881573 4.14602096
4.16270880 18.38072040 5.57348708
1.52363279 0.41103390 0.74400998
4.23025749 11.92269178 6.75260600
1.69284684 10.17533276 2.87170159
3.48155438 14.83051073 9.32031963
1.14216927 1.94213009 5.24761674
3.11499727 11.24501975 1.96773690
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 29568
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 29692
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 29632
maximum and minimum number of plane-waves per node : 29735 29568
maximum number of plane-waves: 29735
maximum index in each direction:
IXMAX= 12 IYMAX= 32 IZMAX= 17
IXMIN= -12 IYMIN= -32 IZMIN= -18
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 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 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 254503. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3171. kBytes
fftplans : 19938. kBytes
grid : 66726. kBytes
one-center: 215. kBytes
wavefun : 134453. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 65 NGZ = 35
(NGX = 80 NGY =192 NGZ =108)
gives a total of 56875 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 136.0000000 magnetization 35.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1360
Maximum index for augmentation-charges 1480 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.151
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.9859646E+03 (-0.3820912E+04)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1117.79376468
-Hartree energ DENC = -1730.95355737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -290.06711855
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00678875
eigenvalues EBANDS = -216.67222978
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 985.96460908 eV
energy without entropy = 985.97139783 energy(sigma->0) = 985.96687200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2280
total energy-change (2. order) :-0.5745488E+03 (-0.5408739E+03)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1117.79376468
-Hartree energ DENC = -1730.95355737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -290.06711855
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00415363
eigenvalues EBANDS = -791.22368195
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 411.41579202 eV
energy without entropy = 411.41994566 energy(sigma->0) = 411.41717657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2586
total energy-change (2. order) :-0.1013562E+03 (-0.9239580E+02)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1117.79376468
-Hartree energ DENC = -1730.95355737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -290.06711855
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = 0.02339725
eigenvalues EBANDS = -892.60740043
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 310.05962443 eV
energy without entropy = 310.03622718 energy(sigma->0) = 310.05182535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2577
total energy-change (2. order) :-0.1168687E+02 (-0.1109757E+02)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1117.79376468
-Hartree energ DENC = -1730.95355737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -290.06711855
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = 0.01105384
eigenvalues EBANDS = -904.28192335
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 298.37275811 eV
energy without entropy = 298.36170426 energy(sigma->0) = 298.36907349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2280
total energy-change (2. order) :-0.4056170E+00 (-0.4015197E+00)
number of electron 136.0000005 magnetization 31.4184509
augmentation part -8.3316882 magnetization 20.4043409
Broyden mixing:
rms(total) = 0.10530E+03 rms(broyden)= 0.10530E+03
rms(prec ) = 0.10536E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1117.79376468
-Hartree energ DENC = -1730.95355737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -290.06711855
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = 0.00481601
eigenvalues EBANDS = -904.68130250
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 297.96714112 eV
energy without entropy = 297.96232511 energy(sigma->0) = 297.96553579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2427
total energy-change (2. order) : 0.1302349E+01 (-0.6783260E+02)
number of electron 136.0000028 magnetization 29.5161277
augmentation part -8.3565492 magnetization 16.4116040
Broyden mixing:
rms(total) = 0.45317E+02 rms(broyden)= 0.45317E+02
rms(prec ) = 0.45629E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6642
0.6642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1117.79376468
-Hartree energ DENC = -1935.53720363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.73014437
PAW double counting = 1016326.97031698 -1015770.54644138
entropy T*S EENTRO = 0.01905706
eigenvalues EBANDS = -718.20011749
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 299.26949019 eV
energy without entropy = 299.25043313 energy(sigma->0) = 299.26313784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2466
total energy-change (2. order) : 0.4366322E+02 (-0.2687182E+02)
number of electron 136.0000006 magnetization 27.2043949
augmentation part -7.7643688 magnetization 15.4445372
Broyden mixing:
rms(total) = 0.20620E+02 rms(broyden)= 0.20620E+02
rms(prec ) = 0.21032E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9317
1.3138 0.5497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1117.79376468
-Hartree energ DENC = -1846.15830000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.32075102
PAW double counting = 544359.17277928 -543802.64245344
entropy T*S EENTRO = 0.02448767
eigenvalues EBANDS = -760.43707134
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 342.93271418 eV
energy without entropy = 342.90822650 energy(sigma->0) = 342.92455162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2502
total energy-change (2. order) : 0.2707736E+02 (-0.1840706E+02)
number of electron 136.0000001 magnetization 27.1118737
augmentation part -7.5383255 magnetization 14.2423753
Broyden mixing:
rms(total) = 0.30631E+02 rms(broyden)= 0.30631E+02
rms(prec ) = 0.30743E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6301
1.2700 0.5564 0.0639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1117.79376468
-Hartree energ DENC = -1893.35009762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.56512983
PAW double counting = 670146.82987369 -669591.37596400
entropy T*S EENTRO = 0.02782168
eigenvalues EBANDS = -690.85045723
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.01006970 eV
energy without entropy = 369.98224802 energy(sigma->0) = 370.00079581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2388
total energy-change (2. order) :-0.2985578E+01 (-0.4725996E+01)
number of electron 136.0000001 magnetization 26.9970931
augmentation part -7.8422905 magnetization 13.2546533
Broyden mixing:
rms(total) = 0.32791E+02 rms(broyden)= 0.32791E+02
rms(prec ) = 0.32888E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5157
1.1901 0.5633 0.2262 0.0829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1117.79376468
-Hartree energ DENC = -1893.35399694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.57347372
PAW double counting = 678211.55783590 -677656.12586628
entropy T*S EENTRO = 0.00801288
eigenvalues EBANDS = -693.78204357
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.02449128 eV
energy without entropy = 367.01647841 energy(sigma->0) = 367.02182032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2361
total energy-change (2. order) : 0.3945271E+01 (-0.5755133E+00)
number of electron 136.0000001 magnetization 27.7623643
augmentation part -7.9093172 magnetization 14.0196501
Broyden mixing:
rms(total) = 0.34020E+02 rms(broyden)= 0.34020E+02
rms(prec ) = 0.34087E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5371
1.1139 0.5744 0.3865 0.3865 0.2244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1117.79376468
-Hartree energ DENC = -1887.11786987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.73016163
PAW double counting = 666596.13996817 -666040.46154949
entropy T*S EENTRO = -0.01179106
eigenvalues EBANDS = -697.14285722
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.96976192 eV
energy without entropy = 370.98155298 energy(sigma->0) = 370.97369228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2073
total energy-change (2. order) :-0.2553531E+01 (-0.1419522E+01)
number of electron 136.0000002 magnetization 26.3202547
augmentation part -7.8354564 magnetization 12.4782384
Broyden mixing:
rms(total) = 0.34556E+02 rms(broyden)= 0.34556E+02
rms(prec ) = 0.34625E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5861
1.1552 0.5014 0.4838 0.4838 0.5695 0.3232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1117.79376468
-Hartree energ DENC = -1891.19537373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.40124460
PAW double counting = 659738.58377592 -659183.36570197
entropy T*S EENTRO = -0.02960458
eigenvalues EBANDS = -693.46964307
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.41623097 eV
energy without entropy = 368.44583555 energy(sigma->0) = 368.42609916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2073
total energy-change (2. order) :-0.9183411E+01 (-0.4038795E+01)
number of electron 136.0000002 magnetization 23.5702495
augmentation part -7.9361159 magnetization 13.5846281
Broyden mixing:
rms(total) = 0.34781E+02 rms(broyden)= 0.34781E+02
rms(prec ) = 0.34967E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6677
0.6777 1.1735 0.7760 0.7760 0.5621 0.3543 0.3543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1117.79376468
-Hartree energ DENC = -1871.48786326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.32048809
PAW double counting = 655755.64349942 -655199.53036895
entropy T*S EENTRO = -0.03705527
eigenvalues EBANDS = -725.32892683
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 359.23282004 eV
energy without entropy = 359.26987531 energy(sigma->0) = 359.24517179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1893
total energy-change (2. order) : 0.3061168E+02 (-0.1545945E+02)
number of electron 136.0000008 magnetization 16.1040496
augmentation part -8.2149838 magnetization 7.7733132
Broyden mixing:
rms(total) = 0.34779E+02 rms(broyden)= 0.34779E+02
rms(prec ) = 0.34828E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7386
0.7649 1.1675 1.1675 1.0989 0.5577 0.4099 0.4099 0.3329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1117.79376468
-Hartree energ DENC = -1853.38533180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -247.74090330
PAW double counting = 647873.95735239 -647317.18810294
entropy T*S EENTRO = 0.01449678
eigenvalues EBANDS = -728.10703544
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 389.84449871 eV
energy without entropy = 389.83000193 energy(sigma->0) = 389.83966645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2079
total energy-change (2. order) : 0.3245388E+02 (-0.2108352E+02)
number of electron 136.0000018 magnetization 15.0854061
augmentation part -9.1457820 magnetization 11.4681392
Broyden mixing:
rms(total) = 0.41519E+02 rms(broyden)= 0.41519E+02
rms(prec ) = 0.41646E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6816
0.7758 1.2261 1.2261 1.0812 0.5584 0.4145 0.4145 0.3457 0.0919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1117.79376468
-Hartree energ DENC = -1830.58452818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -185.87131881
PAW double counting = 646355.90698044 -645795.90359179
entropy T*S EENTRO = 0.03886795
eigenvalues EBANDS = -783.58205269
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 422.29837994 eV
energy without entropy = 422.25951198 energy(sigma->0) = 422.28542395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2568
total energy-change (2. order) : 0.1379838E+01 (-0.3409705E+01)
number of electron 136.0000018 magnetization 15.2752732
augmentation part -9.2146132 magnetization 12.7057076
Broyden mixing:
rms(total) = 0.38171E+02 rms(broyden)= 0.38171E+02
rms(prec ) = 0.38321E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6293
0.7786 1.2227 1.2227 1.0837 0.5622 0.4106 0.4106 0.3472 0.1273 0.1273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1117.79376468
-Hartree energ DENC = -1821.30436672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -177.11710888
PAW double counting = 633592.14986600 -633033.49136080
entropy T*S EENTRO = 0.03953076
eigenvalues EBANDS = -798.89236551
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 423.67821787 eV
energy without entropy = 423.63868711 energy(sigma->0) = 423.66504095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2145
total energy-change (2. order) :-0.2103865E+00 (-0.3871790E+00)
number of electron 136.0000017 magnetization 14.6466551
augmentation part -9.2335420 magnetization 12.4559059
Broyden mixing:
rms(total) = 0.38698E+02 rms(broyden)= 0.38698E+02
rms(prec ) = 0.38825E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5971
1.2208 1.2208 0.7815 1.0994 0.5613 0.4148 0.4148 0.3430 0.1848 0.1848
0.1418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1117.79376468
-Hartree energ DENC = -1824.57164062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -184.77311648
PAW double counting = 613098.87489042 -612539.62905755
entropy T*S EENTRO = 0.05396411
eigenvalues EBANDS = -788.78123153
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 423.46783136 eV
energy without entropy = 423.41386725 energy(sigma->0) = 423.44984333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2028
total energy-change (2. order) : 0.3558203E+01 (-0.2404395E+00)
number of electron 136.0000017 magnetization 13.7651065
augmentation part -9.1675082 magnetization 11.7619648
Broyden mixing:
rms(total) = 0.39714E+02 rms(broyden)= 0.39714E+02
rms(prec ) = 0.39846E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5857
1.2252 1.2252 0.7886 1.1101 0.5599 0.3067 0.3067 0.4177 0.4177 0.3409
0.1648 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1117.79376468
-Hartree energ DENC = -1821.31947044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -178.34524492
PAW double counting = 611232.59045850 -610673.53686609
entropy T*S EENTRO = 0.05545045
eigenvalues EBANDS = -794.71231655
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 427.02603398 eV
energy without entropy = 426.97058352 energy(sigma->0) = 427.00755049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2415
total energy-change (2. order) :-0.1436326E+04 (-0.9506415E+03)
number of electron 136.0000046 magnetization 13.7620001
augmentation part -9.8855518 magnetization 17.3229503
Broyden mixing:
rms(total) = 0.93235E+02 rms(broyden)= 0.93235E+02
rms(prec ) = 0.93298E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5392
1.2250 1.2250 1.1108 0.7883 0.5597 0.4180 0.4180 0.3410 0.3005 0.3005
0.1607 0.1607 0.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1117.79376468
-Hartree energ DENC = -1818.65255778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -169.32530074
PAW double counting = 602215.91342882 -601739.15266176
entropy T*S EENTRO = -0.01362541
eigenvalues EBANDS = -2160.36373492
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1009.30042877 eV
energy without entropy = -1009.28680336 energy(sigma->0) = -1009.29588697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2376
total energy-change (2. order) : 0.1205559E+04 (-0.5986034E+02)
number of electron 136.0000047 magnetization 13.7619404
augmentation part -10.1120604 magnetization 10.3936964
Broyden mixing:
rms(total) = 0.15674E+03 rms(broyden)= 0.15674E+03
rms(prec ) = 0.15679E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5006
1.2251 1.2251 1.1108 0.7883 0.5598 0.4180 0.4180 0.3410 0.2999 0.2999
0.1601 0.1601 0.0012 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1117.79376468
-Hartree energ DENC = -1818.68954955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -168.79723379
PAW double counting = 602113.39101336 -601572.81239991
entropy T*S EENTRO = 0.02923918
eigenvalues EBANDS = -1019.15646861
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 196.25862369 eV
energy without entropy = 196.22938451 energy(sigma->0) = 196.24887730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2334
total energy-change (2. order) :-0.1304765E+04 (-0.1188044E+03)
number of electron 136.0000043 magnetization 13.6923132
augmentation part -10.1043022 magnetization 9.2554205
Broyden mixing:
rms(total) = 0.88078E+02 rms(broyden)= 0.88078E+02
rms(prec ) = 0.88168E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4670
1.2252 1.2252 1.1108 0.7882 0.5598 0.4181 0.4181 0.3410 0.2990 0.2990
0.1593 0.1593 0.0005 0.0001 0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1117.79376468
-Hartree energ DENC = -1818.70832337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -168.46688156
PAW double counting = 602010.73441051 -601529.19780557
entropy T*S EENTRO = -0.00164637
eigenvalues EBANDS = -2265.15965673
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1108.50588007 eV
energy without entropy = -1108.50423370 energy(sigma->0) = -1108.50533128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2445
total energy-change (2. order) :-0.1215059E+05 (-0.9828564E+04)
number of electron 136.0000013 magnetization 14.3191586
augmentation part -8.7867294 magnetization 13.9132959
Broyden mixing:
rms(total) = 0.82950E+03 rms(broyden)= 0.82950E+03
rms(prec ) = 0.82950E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4375
1.2249 1.2249 1.1072 0.7882 0.5602 0.4175 0.4175 0.3413 0.2955 0.2955
0.1430 0.1430 0.0390 0.0004 0.0006 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1117.79376468
-Hartree energ DENC = -1819.23226868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -167.06162278
PAW double counting = 600095.51355331 -599628.98734915
entropy T*S EENTRO = 0.00550022
eigenvalues EBANDS = -14401.62341991
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13259.09158397 eV
energy without entropy = -13259.09708419 energy(sigma->0) = -13259.09341737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1839
total energy-change (2. order) : 0.1371915E+05 (-0.3482689E+03)
number of electron 136.0000016 magnetization 13.1067940
augmentation part -8.9534301 magnetization 13.1825514
Broyden mixing:
rms(total) = 0.40478E+02 rms(broyden)= 0.40473E+02
rms(prec ) = 0.40574E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4516
1.2421 1.2421 0.7968 1.0764 0.4232 0.4232 0.5643 0.4095 0.4095 0.3515
0.2193 0.2193 0.1810 0.1168 0.0004 0.0006 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1117.79376468
-Hartree energ DENC = -1819.12556196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -166.46915587
PAW double counting = 591794.66241513 -591231.80477375
entropy T*S EENTRO = 0.03222059
eigenvalues EBANDS = -779.53387089
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 460.05529627 eV
energy without entropy = 460.02307567 energy(sigma->0) = 460.04455607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2307
total energy-change (2. order) :-0.1201995E+04 (-0.9076307E+03)
number of electron 136.0000007 magnetization 13.1382945
augmentation part -10.0059816 magnetization 15.0570651
Broyden mixing:
rms(total) = 0.20288E+03 rms(broyden)= 0.20288E+03
rms(prec ) = 0.20291E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4271
1.2424 1.2424 0.7968 1.0741 0.4258 0.4258 0.5645 0.4087 0.4087 0.3526
0.2218 0.2218 0.1807 0.1177 0.0006 0.0006 0.0004 0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1117.79376468
-Hartree energ DENC = -1810.26480260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -156.73253258
PAW double counting = 574375.30000613 -573884.24043002
entropy T*S EENTRO = 0.00851315
eigenvalues EBANDS = -1928.30431481
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -741.93953772 eV
energy without entropy = -741.94805087 energy(sigma->0) = -741.94237544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2319
total energy-change (2. order) :-0.2478651E+07 (-0.3488690E+06)
number of electron 135.9980837 magnetization 13.1397810
augmentation part -12.0301259 magnetization -3.9175217
Broyden mixing:
rms(total) = 0.12247E+04 rms(broyden)= 0.12247E+04
rms(prec ) = 0.12247E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4046
1.2424 1.2424 0.7968 1.0741 0.4258 0.4258 0.5645 0.4087 0.4087 0.3526
0.2218 0.2218 0.1807 0.1177 0.0022 0.0006 0.0006 0.0004 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1117.79376468
-Hartree energ DENC = -1810.43024016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -159.12612741
PAW double counting = 574981.91436488 -573759.16095445
entropy T*S EENTRO = 0.02597351
eigenvalues EBANDS = -2481308.03267694
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2479392.51563755 eV
energy without entropy = -2479392.54161107 energy(sigma->0) = -2479392.52429539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2385
total energy-change (2. order) : 0.2477119E+07 (-0.1953034E+04)
number of electron 135.9999981 magnetization 13.0165028
augmentation part -10.1963600 magnetization 16.5094632
Broyden mixing:
rms(total) = 0.12183E+04 rms(broyden)= 0.12183E+04
rms(prec ) = 0.12183E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3754
1.2641 1.2641 0.7962 1.0347 0.5652 0.3269 0.3269 0.4026 0.4026 0.3634
0.2312 0.2312 0.1943 0.0979 0.0045 0.0006 0.0006 0.0004 0.0002 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1117.79376468
-Hartree energ DENC = -1810.47163607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -155.13757511
PAW double counting = 574991.87940139 -573742.64647376
entropy T*S EENTRO = 0.05619933
eigenvalues EBANDS = -4219.54776375
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2273.57382497 eV
energy without entropy = -2273.63002430 energy(sigma->0) = -2273.59255808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2157
total energy-change (2. order) : 0.2719557E+04 (-0.2663056E+03)
number of electron 135.9999332 magnetization 12.4571295
augmentation part -9.3868664 magnetization 14.7182067
Broyden mixing:
rms(total) = 0.41357E+02 rms(broyden)= 0.41356E+02
rms(prec ) = 0.41494E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3583
1.2638 1.2638 0.7955 1.0345 0.5652 0.3170 0.3170 0.4028 0.4028 0.3637
0.2252 0.2252 0.1939 0.1038 0.0471 0.0009 0.0006 0.0006 0.0001 0.0004
0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1117.79376468
-Hartree energ DENC = -1811.78585572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -153.13177333
PAW double counting = 578695.09463488 -578145.34724831
entropy T*S EENTRO = 0.01064156
eigenvalues EBANDS = -801.15165057
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 445.98277153 eV
energy without entropy = 445.97212997 energy(sigma->0) = 445.97922434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2646
total energy-change (2. order) :-0.1346045E+04 (-0.1128912E+04)
number of electron 135.9997628 magnetization 10.9562897
augmentation part -8.6007360 magnetization 17.1388021
Broyden mixing:
rms(total) = 0.67802E+03 rms(broyden)= 0.67802E+03
rms(prec ) = 0.67803E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3454
1.2639 1.2639 1.0347 0.7957 0.5651 0.4029 0.4029 0.3127 0.3127 0.3637
0.2212 0.2212 0.1934 0.1074 0.0676 0.0676 0.0010 0.0006 0.0006 0.0001
0.0004 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1117.79376468
-Hartree energ DENC = -1798.72817322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -163.58535088
PAW double counting = 528015.42860290 -527471.43686178
entropy T*S EENTRO = 0.01905898
eigenvalues EBANDS = -2144.05372171
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -900.06242270 eV
energy without entropy = -900.08148167 energy(sigma->0) = -900.06877569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2034
total energy-change (2. order) : 0.1385433E+04 (-0.2084104E+03)
number of electron 136.0000659 magnetization 10.4723526
augmentation part -8.8333473 magnetization 13.6491804
Broyden mixing:
rms(total) = 0.45070E+02 rms(broyden)= 0.45068E+02
rms(prec ) = 0.45168E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3859
1.2592 1.2592 0.8120 1.0190 0.6265 0.6265 0.5693 0.3361 0.3361 0.3969
0.3969 0.3701 0.2246 0.2246 0.2102 0.1030 0.1030 0.0010 0.0006 0.0006
0.0001 0.0004 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1117.79376468
-Hartree energ DENC = -1797.65788989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -135.34669179
PAW double counting = 521571.59469714 -521012.36712867
entropy T*S EENTRO = -0.07252086
eigenvalues EBANDS = -803.07405369
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 485.37043526 eV
energy without entropy = 485.44295612 energy(sigma->0) = 485.39460888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2166
total energy-change (2. order) :-0.2426810E+02 (-0.5478975E+01)
number of electron 136.0000206 magnetization 11.5722861
augmentation part -9.3741230 magnetization 11.8495469
Broyden mixing:
rms(total) = 0.45577E+02 rms(broyden)= 0.45577E+02
rms(prec ) = 0.45713E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4270
1.1902 1.1902 0.8250 1.0744 1.0744 0.9638 0.5821 0.4552 0.4552 0.3949
0.3949 0.3645 0.2982 0.2982 0.2344 0.2344 0.1071 0.1071 0.0010 0.0006
0.0006 0.0001 0.0002 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1117.79376468
-Hartree energ DENC = -1800.45795625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -139.37691402
PAW double counting = 497432.66920592 -496877.21236279
entropy T*S EENTRO = -0.06673469
eigenvalues EBANDS = -816.74692762
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 461.10233356 eV
energy without entropy = 461.16906825 energy(sigma->0) = 461.12457845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1749
total energy-change (2. order) : 0.5160533E+02 (-0.7742863E+03)
number of electron 136.0000178 magnetization 11.4907224
augmentation part -9.4956602 magnetization 12.0706073
Broyden mixing:
rms(total) = 0.10089E+03 rms(broyden)= 0.10089E+03
rms(prec ) = 0.10095E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4100
1.2382 1.2382 0.8250 1.0258 1.0258 0.9539 0.5859 0.4424 0.4424 0.3897
0.3897 0.3705 0.2972 0.2972 0.2336 0.2336 0.1071 0.1071 0.0439 0.0010
0.0006 0.0006 0.0001 0.0004 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1117.79376468
-Hartree energ DENC = -1801.71380646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -153.00148806
PAW double counting = 450651.71739070 -450024.63151666
entropy T*S EENTRO = -0.06860253
eigenvalues EBANDS = -821.88833822
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 512.70766178 eV
energy without entropy = 512.77626431 energy(sigma->0) = 512.73052929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1893
total energy-change (2. order) :-0.4331529E+02 (-0.1759317E+02)
number of electron 136.0000020 magnetization 10.3915183
augmentation part -9.0013873 magnetization 12.0960836
Broyden mixing:
rms(total) = 0.45613E+02 rms(broyden)= 0.45613E+02
rms(prec ) = 0.45727E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4057
1.3724 1.3724 0.8264 0.9992 0.9992 0.9460 0.5881 0.4460 0.4460 0.3896
0.3896 0.3728 0.3053 0.3053 0.2144 0.2144 0.1470 0.1021 0.1021 0.0083
0.0010 0.0006 0.0006 0.0004 0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1117.79376468
-Hartree energ DENC = -1801.56955565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -151.65678095
PAW double counting = 454191.52946056 -453628.96029430
entropy T*S EENTRO = -0.03819199
eigenvalues EBANDS = -802.20628434
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 469.39237633 eV
energy without entropy = 469.43056833 energy(sigma->0) = 469.40510700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1929
total energy-change (2. order) : 0.2429988E+02 (-0.7156877E+01)
number of electron 135.9999688 magnetization 10.1153150
augmentation part -9.0909006 magnetization 13.4430425
Broyden mixing:
rms(total) = 0.48888E+02 rms(broyden)= 0.48888E+02
rms(prec ) = 0.49002E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4383
1.3233 1.3233 1.1522 0.8397 0.8844 0.8844 0.9379 0.5257 0.5257 0.5858
0.4109 0.4109 0.3186 0.3186 0.3702 0.2657 0.2672 0.2672 0.1066 0.1066
0.0060 0.0010 0.0006 0.0006 0.0001 0.0004 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1117.79376468
-Hartree energ DENC = -1797.89343410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -127.74068227
PAW double counting = 430095.25512857 -429533.50590832
entropy T*S EENTRO = -0.00375477
eigenvalues EBANDS = -804.71311552
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 493.69225661 eV
energy without entropy = 493.69601138 energy(sigma->0) = 493.69350820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 2196
total energy-change (2. order) : 0.1003896E+02 (-0.3222995E+01)
number of electron 136.0000270 magnetization 10.9018543
augmentation part -8.9870205 magnetization 15.5522130
Broyden mixing:
rms(total) = 0.50053E+02 rms(broyden)= 0.50053E+02
rms(prec ) = 0.50165E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4369
1.4511 1.4511 1.1808 0.8376 0.8553 0.8553 0.8668 0.5477 0.5477 0.6135
0.4083 0.4083 0.3217 0.3217 0.3756 0.2702 0.2702 0.2520 0.1762 0.1067
0.1067 0.0060 0.0010 0.0006 0.0006 0.0001 0.0002 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1117.79376468
-Hartree energ DENC = -1796.74541478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -122.22072452
PAW double counting = 428094.90638640 -427528.23862110
entropy T*S EENTRO = -0.01046561
eigenvalues EBANDS = -806.25397027
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 503.73121313 eV
energy without entropy = 503.74167874 energy(sigma->0) = 503.73470167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 2133
total energy-change (2. order) :-0.1947381E+06 (-0.4374004E+05)
number of electron 136.0001381 magnetization 10.9090951
augmentation part -9.4429933 magnetization 10.0162260
Broyden mixing:
rms(total) = 0.12359E+04 rms(broyden)= 0.12359E+04
rms(prec ) = 0.12359E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4218
1.4616 1.4616 1.1588 0.8380 0.8529 0.8529 0.8614 0.5479 0.5479 0.6162
0.4063 0.4063 0.3221 0.3221 0.3778 0.2707 0.2707 0.2480 0.1878 0.1067
0.1067 0.0060 0.0010 0.0006 0.0006 0.0001 0.0002 0.0004 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1117.79376468
-Hartree energ DENC = -1790.72116475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -140.21423355
PAW double counting = 396962.46359179 -395802.32942166
entropy T*S EENTRO = 0.01100730
eigenvalues EBANDS = -196125.84754983
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -194234.34374769 eV
energy without entropy = -194234.35475500 energy(sigma->0) = -194234.34741679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 2415
total energy-change (2. order) : 0.1903873E+06 (-0.9989177E+04)
number of electron 135.9997266 magnetization 9.1721887
augmentation part -9.7389068 magnetization 19.5461101
Broyden mixing:
rms(total) = 0.32876E+03 rms(broyden)= 0.32876E+03
rms(prec ) = 0.32879E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4077
1.4617 1.4617 1.1561 0.8380 0.8530 0.8530 0.8614 0.5477 0.5477 0.6162
0.4061 0.4061 0.3221 0.3221 0.3779 0.2706 0.2706 0.2477 0.1881 0.1067
0.1067 0.0060 0.0011 0.0010 0.0006 0.0006 0.0004 0.0001 0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1117.79376468
-Hartree energ DENC = -1790.72611008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -133.22921970
PAW double counting = 395671.09401717 -395416.37403553
entropy T*S EENTRO = 0.00872621
eigenvalues EBANDS = -4840.14622494
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3847.07882386 eV
energy without entropy = -3847.08755007 energy(sigma->0) = -3847.08173259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 2613
total energy-change (2. order) :-0.1126751E+07 (-0.2564385E+05)
number of electron 136.2906045 magnetization 9.1521222
augmentation part -10.6343171 magnetization -4.7852273
Broyden mixing:
rms(total) = 0.13219E+04 rms(broyden)= 0.13219E+04
rms(prec ) = 0.13219E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3960
1.4667 1.4667 1.1554 0.8380 0.8515 0.8515 0.8601 0.5480 0.5480 0.6174
0.4061 0.4061 0.3221 0.3221 0.3779 0.2705 0.2705 0.2483 0.1856 0.1067
0.1067 0.0200 0.0224 0.0060 0.0010 0.0006 0.0006 0.0001 0.0004 0.0002
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1117.79376468
-Hartree energ DENC = -1770.20744096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -127.15585469
PAW double counting = 368050.15921397 -367574.19941299
entropy T*S EENTRO = -0.01550806
eigenvalues EBANDS = -1131839.00873132
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1130598.13371102 eV
energy without entropy = -1130598.11820297 energy(sigma->0) = -1130598.12854167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 2124
total energy-change (2. order) : 0.1130205E+07 (-0.1194415E+04)
number of electron 141.5105504 magnetization 7.4777699
augmentation part -8.4558862 magnetization 15.0001114
Broyden mixing:
rms(total) = 0.54398E+02 rms(broyden)= 0.54392E+02
rms(prec ) = 0.54462E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3910
1.4907 1.4907 1.1423 0.8380 0.8390 0.8390 0.8737 0.5482 0.5482 0.6064
0.4110 0.4110 0.3210 0.3210 0.3758 0.2681 0.2681 0.2574 0.1366 0.1366
0.1636 0.1067 0.1067 0.0060 0.0013 0.0010 0.0006 0.0006 0.0001 0.0004
0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1117.79376468
-Hartree energ DENC = -1770.36590350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -107.50783868
PAW double counting = 367690.39683023 -367129.89078804
entropy T*S EENTRO = -0.00560903
eigenvalues EBANDS = -1738.45351947
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.53280547 eV
energy without entropy = -393.52719644 energy(sigma->0) = -393.53093580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 2085
total energy-change (2. order) : 0.8644301E+03 (-0.4640491E+02)
number of electron 139.5565958 magnetization 3.7414583
augmentation part -8.4820950 magnetization 10.2171811
Broyden mixing:
rms(total) = 0.52323E+02 rms(broyden)= 0.52323E+02
rms(prec ) = 0.52400E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3972
1.5071 1.5071 1.1381 0.8375 0.8131 0.8131 0.8950 0.5507 0.5507 0.6041
0.3277 0.3277 0.4033 0.4033 0.3797 0.3220 0.3220 0.2807 0.2807 0.2419
0.2419 0.1381 0.1067 0.1067 0.0060 0.0013 0.0010 0.0006 0.0006 0.0001
0.0004 0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1117.79376468
-Hartree energ DENC = -1782.78174945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -123.23116483
PAW double counting = 442367.32195364 -441803.66996917
entropy T*S EENTRO = -0.00587824
eigenvalues EBANDS = -849.02992040
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 470.89729456 eV
energy without entropy = 470.90317280 energy(sigma->0) = 470.89925398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 2511
total energy-change (2. order) : 0.4874721E+02 (-0.1890946E+02)
number of electron 137.7634985 magnetization 3.7367149
augmentation part -9.2019420 magnetization 11.9743522
Broyden mixing:
rms(total) = 0.71960E+02 rms(broyden)= 0.71960E+02
rms(prec ) = 0.72057E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3857
1.5072 1.5072 1.1280 0.8377 0.8141 0.8141 0.8935 0.5494 0.5494 0.6041
0.3206 0.3206 0.4026 0.4026 0.3800 0.3219 0.3219 0.2810 0.2810 0.2435
0.2435 0.1382 0.1067 0.1067 0.0284 0.0060 0.0013 0.0010 0.0006 0.0006
0.0001 0.0004 0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1117.79376468
-Hartree energ DENC = -1789.94328336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -43.65207213
PAW double counting = 481009.62482725 -480457.54996198
entropy T*S EENTRO = -0.01792212
eigenvalues EBANDS = -861.11110503
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 519.64450565 eV
energy without entropy = 519.66242777 energy(sigma->0) = 519.65047969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 2124
total energy-change (2. order) :-0.1194776E+05 (-0.5068365E+04)
number of electron 159.3711302 magnetization 3.7303533
augmentation part -15.9028927 magnetization -2.9296827
Broyden mixing:
rms(total) = 0.35748E+04 rms(broyden)= 0.35748E+04
rms(prec ) = 0.35748E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3738
1.5087 1.5087 1.1170 0.8380 0.8140 0.8140 0.8931 0.5482 0.5482 0.6032
0.3203 0.3203 0.4017 0.4017 0.3808 0.3218 0.3218 0.2796 0.2796 0.2420
0.2420 0.1365 0.1067 0.1067 0.0170 0.0060 0.0013 0.0010 0.0006 0.0006
0.0004 0.0002 0.0001 0.0001 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1117.79376468
-Hartree energ DENC = -1789.89414920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -41.44331281
PAW double counting = 481312.70552506 -480814.40772313
entropy T*S EENTRO = -0.02385901
eigenvalues EBANDS = -12757.34763576
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11428.11713184 eV
energy without entropy = -11428.09327284 energy(sigma->0) = -11428.10917884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.1074213E+05 (-0.1219100E+05)
number of electron 153.5616622 magnetization 2.5242116
augmentation part -10.0307661 magnetization 18.3901514
Broyden mixing:
rms(total) = 0.45389E+03 rms(broyden)= 0.45389E+03
rms(prec ) = 0.45391E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3633
1.5088 1.5088 1.1177 0.8380 0.8139 0.8139 0.8931 0.5483 0.5483 0.6031
0.3208 0.3208 0.4017 0.4017 0.3808 0.3218 0.3218 0.2794 0.2794 0.2416
0.2416 0.1363 0.1067 0.1067 0.0121 0.0060 0.0013 0.0010 0.0006 0.0006
0.0004 0.0004 0.0001 0.0002 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1117.79376468
-Hartree energ DENC = -1791.43183684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -18.34958100
PAW double counting = 481770.70732176 -481142.98537141
entropy T*S EENTRO = -0.02148422
eigenvalues EBANDS = -2166.19786920
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -685.98479790 eV
energy without entropy = -685.96331367 energy(sigma->0) = -685.97763649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 2292
total energy-change (2. order) : 0.9430145E+03 (-0.3702112E+03)
number of electron 148.7332916 magnetization 3.1730605
augmentation part -9.7961762 magnetization 5.8445546
Broyden mixing:
rms(total) = 0.65765E+02 rms(broyden)= 0.65762E+02
rms(prec ) = 0.65915E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3646
1.5090 1.5090 1.1278 0.8376 0.8179 0.8179 0.8911 0.5461 0.5461 0.6040
0.2914 0.2914 0.4019 0.4019 0.3812 0.3212 0.3212 0.2832 0.2832 0.2516
0.2516 0.2206 0.2206 0.1405 0.1067 0.1067 0.0060 0.0013 0.0010 0.0006
0.0006 0.0005 0.0004 0.0002 0.0001 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1117.79376468
-Hartree energ DENC = -1801.56614382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -5.72163058
PAW double counting = 531332.98527447 -530707.76189444
entropy T*S EENTRO = -0.02864017
eigenvalues EBANDS = -1223.17129287
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 257.02969560 eV
energy without entropy = 257.05833577 energy(sigma->0) = 257.03924232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 2307
total energy-change (2. order) :-0.1594520E+11 (-0.2940228E+10)
number of electron 147.6144892 magnetization 3.1907799
augmentation part -8.5929976 magnetization -1.1479338
Broyden mixing:
rms(total) = 0.33223E+04 rms(broyden)= 0.33223E+04
rms(prec ) = 0.33223E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3552
1.5097 1.5097 1.1261 0.8376 0.8910 0.8181 0.8181 0.6041 0.5460 0.5460
0.4018 0.4018 0.2922 0.2922 0.3812 0.3212 0.3212 0.2832 0.2832 0.2518
0.2518 0.2200 0.2200 0.1405 0.1067 0.1067 0.0060 0.0033 0.0013 0.0010
0.0006 0.0006 0.0005 0.0004 0.0002 0.0001 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1117.79376468
-Hartree energ DENC = -1783.07165065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -58.45172100
PAW double counting = 577984.43027944 -577936.48789266
entropy T*S EENTRO = -0.00245495
eigenvalues EBANDS = ******************
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) : 0.1594385E+11 (-0.9966076E+06)
number of electron 141.4278720 magnetization -4.9759471
augmentation part -10.1265492 magnetization 7.4023099
Broyden mixing:
rms(total) = 0.19789E+04 rms(broyden)= 0.19789E+04
rms(prec ) = 0.19789E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3496
1.5099 1.5099 1.1270 0.8376 0.8186 0.8186 0.8913 0.5463 0.5463 0.6042
0.3126 0.3126 0.4022 0.4022 0.3810 0.3210 0.3210 0.2840 0.2840 0.2546
0.2546 0.2222 0.2222 0.0814 0.1412 0.1067 0.1067 0.0060 0.0021 0.0013
0.0010 0.0006 0.0006 0.0005 0.0004 0.0002 0.0001 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1117.79376468
-Hartree energ DENC = -1784.50141139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -33.64384336
PAW double counting = 593806.88317085 -593291.64364410
entropy T*S EENTRO = -0.03792425
eigenvalues EBANDS = -1350436.11251897
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1349076.76214820 eV
energy without entropy = -1349076.72422394 energy(sigma->0) = -1349076.74950678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1938
total energy-change (2. order) : 0.1338549E+07 (-0.9720534E+04)
number of electron 158.3283538 magnetization -5.0833436
augmentation part -10.1842329 magnetization 23.1262313
Broyden mixing:
rms(total) = 0.70434E+03 rms(broyden)= 0.70434E+03
rms(prec ) = 0.70436E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3421
1.5099 1.5099 1.1254 0.8376 0.8187 0.8187 0.8903 0.5458 0.5458 0.6041
0.3011 0.3011 0.4021 0.4021 0.3816 0.3209 0.3209 0.2837 0.2837 0.2548
0.2548 0.2178 0.2178 0.1412 0.1067 0.1067 0.0845 0.0845 0.0060 0.0022
0.0013 0.0010 0.0006 0.0006 0.0004 0.0005 0.0002 0.0001 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1117.79376468
-Hartree energ DENC = -1799.97987534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 184.89220214
PAW double counting = 1019356.46431737 -1017602.91828758
entropy T*S EENTRO = 0.01178327
eigenvalues EBANDS = -13328.38803680
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10527.62387393 eV
energy without entropy = -10527.63565720 energy(sigma->0) = -10527.62780168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 2778
total energy-change (2. order) : 0.3048031E+04 (-0.8083870E+04)
number of electron 149.0061959 magnetization -5.2875461
augmentation part -8.9547359 magnetization 8.6740061
Broyden mixing:
rms(total) = 0.11270E+04 rms(broyden)= 0.11270E+04
rms(prec ) = 0.11270E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3349
1.5101 1.5101 1.1248 0.8377 0.8893 0.8147 0.8147 0.6030 0.5453 0.5453
0.4012 0.4012 0.3830 0.3210 0.3210 0.2638 0.2638 0.2829 0.2829 0.2541
0.2541 0.2010 0.2010 0.1673 0.1673 0.1412 0.1067 0.1067 0.0060 0.0031
0.0022 0.0013 0.0010 0.0006 0.0006 0.0005 0.0004 0.0002 0.0001 0.0001
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1117.79376468
-Hartree energ DENC = -1800.52955310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.40119724
PAW double counting = 1024004.85061078 -1023468.06684744
entropy T*S EENTRO = 0.07400194
eigenvalues EBANDS = -9014.61581490
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7479.59238247 eV
energy without entropy = -7479.66638440 energy(sigma->0) = -7479.61704978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
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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 = 8 1 9 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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