[Wien] [SPAM] Re: Forward of moderated message
Peter Blaha
pblaha at theochem.tuwien.ac.at
Sun Mar 7 22:16:29 CET 2021
Forget kram at the moment.
Check case.joint if this file looks ok. It contains the unbroadened imag
epsilon (eps2).
It should be zero up to the band gap, but increase afterwards.
Check the band ranges in case.scf2
You will see how far it reaches in energy above EF.
PS: Hybrid DFT calculations:
Since hybrid DFT is expensive, it is VERY important to check convergence
of various parameters, starting with SMALL parameters.
Eg. a scf calculation with 12x12x12 full k-mesh is almost certainly an
overkill. If this is a semiconductor, I'd start with 4x4x4 and later
check it.
There is a good reason that we offer the "reduced k-mesh" It saves a lot
of time. Maybe for beginning a 2x2x2 mesh is fine as a start.
Number of bands: As L. Marks said: maybe the technical minimum NB+1 is
missleading in the UG. This is certainly not converged. I would add
start with adding 2-3 bands/atom in the unit cell. If you have 9
atoms/cell, add 20-30 bands at the beginning. ( This depends a lot on
the type of atom. You should always add all empty orbitals of an atom
(all d-orbitals of a TM atom, or all p for C or Si, P, S ....)
Once you have a result for optics, increase (double) these parameters
and check how much the optics has changed.
Am 07.03.2021 um 21:53 schrieb pboulet:
>
> ok, I can try with more bands. 50 bands correspond to NB+5, which is probably not enough (I am not sure how many is ‘many’ for optics). As I understand, optics with hybrids seems beyond what is feasible even with supercomputers…
> But increasing the number of bands may not solve the problem I noticed about the "forrtl: severe (64): input conversion error, unit 10, file Cu3SbS4_nb50_k121212.joint" with kram.
>
> Thank you
> Best,
> Pascal
>
>
>> Le 7 mars 2021 à 20:25, Peter Blaha <pblaha at theochem.tuwien.ac.at> a écrit :
>>
>> Are you sure you have enough bands in the HF calculation ?
>> For a compound Cu3SbS4 nb=50 looks very small.
>>
>> You probably need even for the scf run more than NB+1 bands (this is formally enough, but results are not converged), and for optics you need MANY unoccupied states !!!
>> Check case.in1 and case.inhf and case.inop.
>>
>>
>> --------------------------------------------
>> Betreff:
>> Re: [Wien] Running optics with hybrid functional
>> Von:
>> pboulet <pascal.boulet at univ-amu.fr>
>> Datum:
>> 07.03.2021, 12:16
>> An:
>> A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>>
>> Hello,
>>
>> I am resuming the discussion on this topic as I have not solved the problem yet.
>> As Peter sait in his previous post, I did _not_ use x kgen but rather runkgenhf_lapw in all my calculations with HF.
>>
>> The SCF procedure with HF looks clear to me in the manual. I am less comfortable with the x optic -hf procedure.
>>
>> I recall that I have generated a mesh with 163 k-points in the IBZ (12x12x12). As it turns out, I can converge a HF SCF with this many k-point mesh, so I did it. This way I do not have to resort to redklist or newklist; I suppose it is not incorrect for further optics calculations…
>>
>> Once the SCF had converged I ran the following sequence for the optical properties:
>> x lapw0 -grr -p
>> x lapw0 -p
>> x lapw1 -p -c
>> x lapw2 -p -c
>> x lcore
>> x hf -mode1 -p -c
>> x lapw2 -fermi -hf -p
>> x optic -hf -p
>> x joint -hf
>> x kram
>>
>> Until x joint -hf -p, the calculations seem to go fine, although this may not be true in the sense of the resulting data (see Im(eps) and Re(eps) below).
>> But then there is a problem with x kram as I have an error message, which is:
>>
>> opmat allocated with kkk,nemax1,ncol 163 51 2 (
>> 0 MB)
>> SUM OF WEIGHTS: 2.00000000000001
>> JOINT DOS END
>> 0.047u 0.172s 0:00.80 26.2% 0+0k 2280+464io 0pf+0w
>> forrtl: severe (64): input conversion error, unit 10, file /scratch/cnt0022/pmc6881/paboulet/WIEN2k/Cu3SbS4_nb50_k121212/Cu3SbS4_nb50_k121212.joint
>> forrtl: severe (64): input conversion error, unit 10, file /scratch/cnt0022/pmc6881/paboulet/WIEN2k/Cu3SbS4_nb50_k121212/Cu3SbS4_nb50_k121212.joint
>> Image PC Routine Line Source
>> kram 000000000040AE46 Unknown Unknown Unknown
>> kram 0000000000425BA0 Unknown Unknown Unknown
>> kram 0000000000403020 MAIN__ 83 kram.f
>> kram 0000000000402A9E Unknown Unknown Unknown
>> libc-2.17.so 00002B8821F76555 __libc_start_main Unknown Unknown
>> kram 00000000004029A9 Unknown Unknown Unknown
>> 0.001u 0.017s 0:00.21 4.7% 0+0k 1496+0io 0pf+0w
>> error: command /scratch/cnt0022/pmc6881/paboulet/wien2k/19.2/kram kram.def failed
>>
>>
>> The joint file contains:
>> # Energy [eV] Im(eps)xx Im(eps)zz Re(eps)xx
>> Re(eps)zz
>> #
>> 0.013606 -0.134882E-39 -0.104665E-39 0.100000E+01 0.100000E+01
>> 0.027211 -0.639539E-40 -0.496264E-40 0.100000E+01 0.100000E+01
>> 0.040817 -0.392533E-40 -0.304594E-40 0.100000E+01 0.100000E+01
>> …
>>
>> There is a line break in the file between Re(eps)xx and Re(eps)zz. Is it normal?
>>
>> Note also that I still get Im(eps)~0 and Re(eps)=1.0 irrespective of the energy, which is strange.
>>
>>
>> What could be the origin of these behaviours?
>>
>> Thank you for your time and help,
>> Best regards,
>> Pascal
>>
>>
>>
>>
>> Am 07.03.2021 um 12:48 schrieb wien-bounces at zeus.theochem.tuwien.ac.at:
>>
>> --
>> --------------------------------------------------------------------------
>> 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
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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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