[Wien] Questions about the input file of LAPW1 (case.in1c)

Thu Apr 16 21:17:11 CEST 2015

No.

Go back to the original case.in1c file.

 > Now, I have another question about the use of case.in1c file which is
 > the input file of LAPW1, because another ERROR was occurred on the LAPW2
 > in the second step of SCF cycle with
 >
 > *_## Original case.in1c file generated from WIEN2k_*
 >
 > WFFIL  EF= 0.50000       (WFFIL, WFPRI, ENFIL, SUPWF)

a) wien2k will modify case.in1c by itself for the second iteration and 
put in the actual EF into the first line.
So I do NOT believe that your case.in1c file is from the second 
iteration (maybe the code did not pass the first lapw2 step properly).

 > Since the SCF calculation was failed in the second step of SCF cycle
 > with the ERROR message of LAPW2 related to the GHOST BAND, I ...

b) You need to read the full error messae at the end of case.scf2 or 
case.output2. It gives information for which state (eigenvalue), atom 
and angular momentum the problem occurs. Only with this information 
(together with further info from scf2 (EF,...) and scf1 (actual energy 
parameters used) one can say more.

c) My expectation is anyway, that your struct file is wrong and uses 
unphysical RMT values, ....

But so far we can only guess ...

Am 16.04.2015 um 10:41 schrieb YOOSOO YI:
> Dear all,
>
> Recently, I had sent a mail about a failure of calculations in the first
> step of SCF cycle. I had solved the problem by changing a procedure for
> preparing case.struct file according to User Guide, FAQ page, and reply
> of my previous questions. Now, I have another question about the use of
> case.in1c file which is the input file of LAPW1.
>
> Following is the part of the case.in1c file that I used for my calculation.
>
> Now, I have another question about the use of case.in1c file which is
> the input file of LAPW1, because another ERROR was occurred on the LAPW2
> in the second step of SCF cycle with
>
> *_## Original case.in1c file generated from WIEN2k_*
>
> WFFIL  EF= 0.50000       (WFFIL, WFPRI, ENFIL, SUPWF)
>
> 6.0      10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
>
> 0.30    4  0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
>
>   0    0.30 0.000 CONT 1
>
>   0   -5.57 0.001 STOP 1
>
>   1    0.30 0.000 CONT 1
>
>   1   -3.12 0.001 STOP 1.
>
> K-VECTORS FROM UNIT:4 -14.0       1.5  2565 emin / de (emax=Ef+de) / nband
>
> Since the SCF calculation was failed in the second step of SCF cycle
> with the ERROR message of LAPW2 related to the GHOST BAND, I was tried
> to fix the problem by modifying case.in1c file according to the relevant
> references. In FAQ page in WIEN2k official site
> (http://www.wien2k.at/reg_user/faq/qtlb.html), there is a tip for
> modifying case.in1c file with the calculated “:FER” value in case.scf2
> file, and following is referred from that page.
>
> /From the scf2 file above you see that the Fermi energy (and also the
> state where the large QTL-B value occurs) is above 1 Ryd. The default
> energy-parameters in case.in1 are at 0.3 Ry, and this is too far from
> the actual eigenvalues, so that the "linearization" is not accurate
> enough anymore. You may need to set the energy parameters in case.in1
> and replace all 0.3 by 0.8 (in general, take a value about 0.2 Ry below
> EFermi). /
>
> Similar to the example in the FAQ page, I had tried to change the
> parameters in case.in1c file with the calculated “:FER” value in
> case.in2c file. Following is the part of case.in1c file that modified
> from the automatically generated by LSTART. The calculated “:FER” value
> was ~0.1 Ry. So, I had changed “EF=###” value in LINE 1 from
> “EF=0.50000” to “EF=0.10000”. And then I also had changed the GLOBAL
> E-PARAMETER (defined Etrial in User Guide) and some of energy parameters
> for each l-resolved local orbitals (defined El in User guide). The
> Etrial in LINE 1 and El values in LINE 4 and LINE 6 were changed from
> 0.30 to -0.10 as EF-0.2 as mentioned in the FAQ page.
>
> *_## Modified case.in1c file after the calculation is failed in the
> second step of SCF cycle_*
>
> WFFIL  EF= 0.10000       (WFFIL, WFPRI, ENFIL, SUPWF)
>
> 6.0      10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
>
> -0.10    4  0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
>
>   0    -0.10 0.000 CONT 1
>
>   0   -5.57 0.001 STOP 1
>
>   1    -0.10 0.000 CONT 1
>
>   1   -3.12 0.001 STOP 1.
>
> K-VECTORS FROM UNIT:4 -14.0       1.5  2565 emin / de (emax=Ef+de) / nband
>
> In the User Guide of WIEN2k, it is said that the “EF=####” option flag
> in LINE 1 will replace the Etrial value in LINE 3. And El values with
> “de=0.000” at LINE 4 and LINE 6 will be replaced by the Etrial value in
> LINE 3 as described in the User Guide. And it means that the “EF=####”
> option flag in LINE 1 will define the trial energy parameters, i.e.,
> Etrial and El with de=0.000, in case.in1c file.
>
> Now this is the question. In this case, are there any other necessities
> to change those Etrial and El values in LINE3, LINE 4 and 6? Why should
> I change those values as described in the FAQ page? Does not “EF=####”
> option flag define other energy parameters as mentioned in the User
> Guide? If so, the only thing that I have to do to modify the case.in1c
> file with the calculated “:FER” value in case.scf2 file is changing
> “EF=####” value in LINE1. Is it correct?
>
> Thanks for reading such long questions. Any help will be gratefully
> appreciated.
>
> Best regards, YOOSOO
>
>
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-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
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Austria
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