[Wien] O2 in triplet state?
Peter Blaha
pblaha at theochem.tuwien.ac.at
Fri Apr 27 08:32:53 CEST 2018
Your struct file shows orthorhombic a,b,c, but also 48 symmetry operations.
This is wrong.
When changing the struct file by hand (symmetry) it is important to set
also the number of symmetry operations to 0.
Only then init_lapw will then generate a proper struct file with the
correct symmetry operations.
On 04/27/2018 07:15 AM, chin Sabsu wrote:
> Dear Peter Sir,
>
> I followed your advice and tried to run O_atom in the orthorhombic large
> box (27, 28, 29 Bohr) with the same rmt 1.1 that I used for O2_mol with
> GGA and TETRA.
>
> In addition to the queries mentioned at the end of this email, I am
> mentioning main concern about what I did following your advice:
>
>
> As the Oxygen atom by default has rmt 1.8. So for rmt 1.75 and 1.8 (rmt
> of Oxygen in the bulk material), I do not have any problem but with rmt
> 1.1 for O_atom have the issue in 4th scf cycle.
>
>
> structure, in1 and error message is mentioned below:
>
> 'SELECT' - no energy limits found for atom 1 L= 0
> 'SELECT' - E-bottom -200.00000 E-top -0.33130
>
> Then I put Ef in *.in1 -0.5 or what I get in *.scf1up but the error
> still persists.
>
>
> My struct file is:
> Title
> F LATTICE,NONEQUIV.ATOMS: 1
> MODE OF CALC=RELA unit=bohr
> 27.000000 28.00000 29.000000 90.000000 90.000000 90.000000
> ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.10000 Z: 8.000
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> 48 NUMBER OF SYMMETRY OPERATIONS
>
> =====*.in1 is==============
>
> WFFIL EF=.03617602353333299878 (WFFIL, WFPRI, ENFIL, SUPWF)
> 5.50 10 4 ELPA pxq hm (R-MT*K-MAX,MAX L IN
> WF,V-NMT,lib,gridshape,hm/lm)
> 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
> 0 0.30 0.0000 CONT 1
> 0 -1.45 0.0010 CONT 1
> 1 0.30 0.0000 CONT 1
> K-VECTORS FROM UNIT:4 -9.0 1.5 17 emin / de (emax=Ef+de) /
> nband
>
>
>
> I tried to run scf with changing Ef in case.in <http://case.in> as
> suggested in FAQ, from *.scf1up but it was also not helpful.
>
> Below files may help you to diagonise the issue:
>
>
> =======*.scfiup=======================
>
> :LMAX-WF: 10 Non-Spherical LMAX: 4
>
> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O
> :e__0001: OVERALL ENERGY PARAMETER IS -0.1638
> OVERALL BASIS SET ON ATOM IS LAPW
> :E0_0001: E( 0)= 0.2362
> APW+lo
>
> ================*scf2up======================
>
> :GAP (global) : 0.0 Ry = 0.0 eV (metal)
> :GAP (this spin): 0.0 Ry = 0.0 eV (metal)
> Bandranges (emin - emax) and occupancy:
> :BAN00001: 1 -0.185903 -0.185903 1.00000000
> :BAN00002: 2 -0.078358 -0.078358 1.00000000
> :BAN00003: 3 0.032829 0.032829 1.00000000
> :BAN00004: 4 0.033166 0.033166 0.00000000
> :BAN00005: 5 0.033256 0.033256 0.00000000
> :BAN00006: 6 0.051651 0.051651 0.00000000
> :BAN00007: 7 0.054297 0.054297 0.00000000
> :BAN00008: 8 0.054327 0.054327 0.00000000
> Energy to separate low and high energystates: -999.00000
>
>
> :NOE : NUMBER OF ELECTRONS = 6.000
>
> :FER : F E R M I - ENERGY(TETRAH.M.)= 0.0328305353
> :GMA : POTENTIAL AND CHARGE CUT-OFF 20.00 Ry**.5
>
>
>
>
> :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 8.000 O
>
> LMMAX 10
> LM= 0 0 2 0 2 2 4 0 4 2 4 4 6 0 6 2 6 4 6 6
>
> :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 0.2364 (RMT=
> 1.1000 )
> :PCS001: PARTIAL CHARGES SPHERE = 1
> S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
> :QTL001: 0.2349 0.0014 0.0000 0.0000 0.0000 0.0000 0.0014 0.0000 0.0000
> 0.0000 0.0000 0.0000
> Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low
> E-f-low
> :EPL001: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000
> 10.0000
> Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi
> E-f-hi
> :EPH001: 0.2349 -0.1646 0.0014 0.0328 0.0000 10.0000 0.0000
> 10.0000
>
> VXX VYY VZZ UP TO R
> :VZZ001: -0.02002 0.04574 -0.02571 1.100
>
> :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 3.000000
>
> :SUM : SUM OF EIGENVALUES = -0.231432841
>
>
>
> Sir, as you suggested that take rmt of O_atom and O2_mol same and then
> also keep this rmt in bulk system also.
>
> Sir, how it would be possible with O rmt 1.1 in case of the bulk and its
> binary constituents?
>
> If my system is ABO3 which is composed of AO+BO2.
>
> In case of pristine bulk system A,B and O has rmt of 2.5, 1.98 and 1.75
> (as reported in the literature).
>
> In these binary cases, AO the rmt of both elements is 2.5. So how it
> is possible to keep rmt of O 1.1. yes, we can reduce rmt of A but how
> much? As suggested. the difference between rmt of largest and smallest
> sphere should not be more than 30%. So If we add 30% of 1.1. in 1.1 to
> set rmt of A then it comes 1.43. If I set rmt of A 1.43 in bulk system
> (ABO3) then it does not work because rmt of B will make the issue. and
> for bulk A and B we need to keep the same rmt as we fix in bulk system
> having rmt of O 1.1.
>
> Again rmt of B and O in BO2 is 2.07 and 1.78. It again seems
> problematic if I set rmt of O at 1.1.
>
> So the question arises: How to keep consistency in rmt of ABO3, AB, BO2,
> O2, O, A, B?
>
> If I take rmt of O_atom as ~1.75 then I can set consistent rmt in all
> case except in O2_mol.
>
> Could you please make any comment, please?
>
>
>
> With kind regards
>
> Chin S.
>
>
>
>
>
>
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--
P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
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