[Wien] LAPW2: semicore band-ranges too large

Peter Blaha pblaha at theochem.tuwien.ac.at
Mon Feb 16 10:01:15 CET 2015


But that's not the way to do it !

RMT(O) should be significantly smaller than Ru, otherwise the Ru-atom is 
not converged (and O is "overconverged").

The problem was the Ba ! and that should be reduced.

On 02/16/2015 07:13 AM, delamora wrote:
> Thank you, after I sent the message I tried
>
>> Ru         NPT=  781  R0=0.00001 RMT= 1.92        Z: 44.0
>> O          NPT=  781  R0=0.00010 RMT= 1.84
>> ATOM  -3: X=0.50000000 Y=0.00000000 Z=0.00000000
>>         -3: X=0.00000000 Y=0.50000000 Z=0.00000000     Z:  8.0
>      And things went much better
> ________________________________________
> De: wien-bounces at zeus.theochem.tuwien.ac.at <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de Peter Blaha <pblaha at theochem.tuwien.ac.at>
> Enviado: lunes, 16 de febrero de 2015 12:07 a. m.
> Para: A Mailing list for WIEN2k users
> Asunto: Re: [Wien] LAPW2: semicore band-ranges too large
>
> You have very different sphere radii. In particular, the Sr sphere is too big
> when you want to use a big RKmax. When you reduce this sphere to eg. 2.2, you
> can also run RKmax=9.
>
> PS: RMTs and RKmax are not "arbitrary parameters" and cannot be set to any value you like.
> Too large "effective" RKmax (in your case for Sr: 9 * 2.5/1.74) lead to linear dependencies
> and ghost bands.
> PPS: With Oxygen as smallest atom, RKmax=8 should be more than enough.
>
> Am 16.02.2015 um 06:55 schrieb delamora:
>> Dear WIEN2k colleagues,
>>
>>           The ghost bands are a problem, but I have not found how to get rid of them.
>>
>> ++++++++++++++++++++++++
>>
>> One simple example, cubic BaRuO3
>>
>> Running with
>>
>>       runsp -so -orb
>>
>> When r*k=7 or 8 (k-points=100) it finishes without problem
>>
>> but when it is increased to r*k=9
>>
>> it stops in the first or second cycle at lapw2 with;
>>
>> *************************
>>
>> LAPW2: semicore band-ranges too large
>> (standard_in) 1: syntax error
>>
>> -------------------------------------
>>
>> I searched in the usersguide for ghost bands and found no answer for this problem.
>>
>> I would suppose that the ghost bands would not depend on the quality of the calculation, that is, with r*k=6 or 10 or with k-points=100 or 1000.
>>
>>
>>           Pablo de la Mora
>>
>>
>> Below I put the struct, inso, inorb and indm files
>>
>> ---------------------------------------------------
>>
>> BaRuO3.struct (without some lines)
>> P   LATTICE,NONEQUIV.ATOMS:  4
>> MODE OF CALC=RELA unit=ang
>>     7.570057  7.570057  7.570057 90.00 90.00 90.00
>> ATOM  -1: X=0.50000000 Y=0.50000000 Z=0.50000000
>> Ba         NPT=  781  R0=0.00001 RMT= 2.50       Z: 56.0
>> ATOM  -2: X=0.00000000 Y=0.00000000 Z=0.00000000
>> Ru         NPT=  781  R0=0.00001 RMT= 2.02        Z: 44.0
>> ATOM  -3: X=0.50000000 Y=0.00000000 Z=0.00000000
>>         -3: X=0.00000000 Y=0.50000000 Z=0.00000000
>> O          NPT=  781  R0=0.00010 RMT= 1.74        Z:  8.0
>>
>> ATOM  -4: X=0.00000000 Y=0.00000000 Z=0.50000000
>>             MULT= 1          ISPLIT=-2
>> O          NPT=  781  R0=0.00010 RMT= 1.74        Z:  8.0
>>
>>     16      NUMBER OF SYMMETRY OPERATIONS
>>
>> -----------------------------------------------------
>>
>> BaRuO3.inso (magnetic moment is at 001)
>>
>> WFFIL
>> 4  0  0                 llmax,ipr,kpot
>> -10  1.5                Emin, Emax
>>       0 0 1                           h,k,l (direction of magnetization)
>>    0                       number of atoms with RLO
>> 0 0      number of atoms without SO, atomnumbers
>>
>> ------------------------------------------------------
>>
>> BaRuO3.inorb
>>     1  1  0                     nmod, natorb, ipr
>> PRATT  1.0                    BROYD/PRATT, mixing
>>     2 1 2                          iatom nlorb, lorb
>>     1                              nsic 0..AMF, 1..SIC, 2..HFM
>>      0.0735 0.00        U=1 J (Ry)
>>
>> -------------------------------------------------------
>>
>> BaRuO3.indm (.indmc)
>> -12.                      Emin cutoff energy
>>    1                       number of atoms for which density matrix is calculated
>>    2  1  2      dtto for 2nd atom, repeat NATOM times
>>    0 0           r-index, (l,s)index
>>
>> --------------------------------------------------------
>>
>>
>>
>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>
> --
> -----------------------------------------
> Peter Blaha
> Inst. Materials Chemistry, TU Vienna
> Getreidemarkt 9, A-1060 Vienna, Austria
> Tel: +43-1-5880115671
> Fax: +43-1-5880115698
> email: pblaha at theochem.tuwien.ac.at
> -----------------------------------------
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>

-- 

                                       P.Blaha
--------------------------------------------------------------------------
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
WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
--------------------------------------------------------------------------


More information about the Wien mailing list