[Wien] [SPAM] Re: Forward of moderated message

Sun Mar 7 21:53:13 CET 2021

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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