[Wien] Forward of moderated message

[Peter Blaha]

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:

-- 
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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
WWW:   http://www.imc.tuwien.ac.at
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