[Wien] LAPW2: semicore band-ranges too large
Luis Ogando
lcodacal at gmail.com
Fri Sep 29 16:56:05 CEST 2017
Dear Prof. Blaha,
Thank you again !
I have 3 k-points and each k-point gives rise to an MPI calculation with
9 processors. I believe that LAPW1 results are written in case.scf1_1,
case.scf1_2 and case.scf1_3 for each k-point and after each iteration,
these files are added to case.scf and "cleaned".
For some reason, only the Gamma point results are present in case.scf.
Anyway, I could notice that the lowest Gamma eigenvalues have an abrupt
change in the last iteration what probably caused the calculation
interruption (iqtlsave=1).
I will increase the effective RKmax to 3.0, following your
recommendation and hoping that this can solve the problem.
Thank you for your help.
All the best,
Luis
2017-09-28 9:42 GMT-03:00 Peter Blaha <pblaha at theochem.tuwien.ac.at>:
> For sure the effective RKmax=2.37 is too small.
>
> You will have to go mpi-parallel.
>
> Otherwise, check your eigenvalues at the different k-points.
>
> With only C,N,H you can identify each eigenvalue and of course the low
> lying eigenvalues should change very little for different k-points ...
>
> On 09/27/2017 08:18 PM, Luis Ogando wrote:
>
>> Dear Prof. Blaha,
>>
>> Thank you very much for your help !
>> Do not worry ! I removed only the l=0 lo orbitals for C. The "
>> 0 -0.70 0.002 CONT 1 " lines were preserved.
>> Yes, I used RKmax=3.0 , but it was reduced to RKM= 2.37 due to
>> NMATMAX. Do you believe that this can be related to the "effective"
>> RKmax value ? I can increase NMATMAX, recompile LAPW1 and try again, but
>> I would like your opinion before starting such a time consuming
>> calculation.
>> During optimization, when Gamma was the only k-point, I tested the
>> basis size through an SCF cycle (MSR1) with an intermediary structure
>> *and iqtlsave = 1.* In that case, the effective RKmax was 2.38 and the
>> calculation converged without a problem, but the RMT's were smaller than
>> now (0.98 (C), 1.18 (N) and 0.64 (H)).
>> Is there any other parameter that you would like to know ?
>> Thank you again.
>> All the best,
>> Luis
>>
>> 2017-09-27 1:49 GMT-03:00 Peter Blaha <pblaha at theochem.tuwien.ac.at
>> <mailto:pblaha at theochem.tuwien.ac.at>>:
>>
>>
>> As I said, iqtlsave should ONLY be used in very special cases (high
>> pressure). It usually is a hint for ghostbands and one should not
>> switch it of.
>>
>> I don't think the problems come from a not optimized structure,
>> except when the positions would be extremely wrong.
>>
>> The RMTs are probably ok.
>>
>> When I say, you should remove the lo for C, l=0, I meant to remove
>> the line with l=0 and 0.30 as energy parameter, but keep the line
>> with -0.7xx.
>>
>> PS: I hope you reduced RKMax to 3 (or for the beginning to save time
>> during crude position optimization even 2.75)
>>
>> Am 26.09.2017 um 19:31 schrieb Luis Ogando:
>>
>> Dear Prof. Blaha,
>>
>> Thank you very much for your response !
>> The molecule has 100 atoms and the only symmetry operation
>> is identity. You can imagine the computation time required for
>> optimization. I turned "iqtlsave" off during optimization in
>> order to avoid interruption due to fortuitous atom displacement.
>> Anyway, after getting the relaxed structure, I turned it on
>> again (and got the problem).
>> The RMT's I am using are 1.25 (C), 1.24 (N) and 0.67 (H).
>> These values were suggested by init_lapw.
>> As you previewed, l=0 local orbitals for C are problematic
>> and I removed them during optimization. I also removed the l=0
>> local orbitals for N and kept the same basis set for the next
>> calculations, with the optimized structure.
>> I believe that it is important to say that I got the error
>> message on the SCF cycle number 25 after energy convergence on
>> cycle 23 (-ec 0.0001 -cc 0.0001). During optimization I used
>> "-ec 0.001 -cc 0.001 -fc 1.0" . Do you believe that the problem
>> can be related to a "non" fully relaxed structure ?
>> Thank you again !
>> All the best,
>> Luis
>>
>>
>> 2017-09-25 16:57 GMT-03:00 Peter Blaha
>> <pblaha at theochem.tuwien.ac.at
>> <mailto:pblaha at theochem.tuwien.ac.at>
>> <mailto:pblaha at theochem.tuwien.ac.at
>>
>> <mailto:pblaha at theochem.tuwien.ac.at>>>:
>>
>> Yes, worry !!
>>
>> Why did you change iqtlsave in the first place ? It is not
>> sace and
>> ment only for special cases like very large pressure.
>>
>> I guess you had spurious ghost bands and most likely the
>> problems
>> come form the small C sphere and the l=0 LO on Carbon.
>> Remove the C l=0 local orbital.
>>
>>
>> Am 25.09.2017 um 20:56 schrieb Luis Ogando:
>>
>> Dear Wien2k community,
>>
>> My system is a molecule (H, C and N) with vacuum
>> along "y"
>> and "z".
>> After optimizing the structure using only the Gamma
>> point
>> (large cell) and iqtlsave = 0, I am trying to get the
>> DOS using
>> more k-points.
>> To do this, I turned iqtlsave on (iqtlsave=1) and I
>> am
>> getting the message "LAPW2: semicore band-ranges too
>> large".
>> Should I worry about this ?
>> Thank you very much.
>> All the best,
>> Luis
>>
>>
>>
>>
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>> --
>> -----------------------------------------------------------
>> ---------------
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> P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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