[Wien] Larger basis at higher energy scales
Guoping Zhang
Guo-ping.Zhang at outlook.com
Thu Jul 25 15:04:27 CEST 2019
Dear Dr. Blaha,
Thank you so much for your great help!
I was unaware of the new feature HELOs and HDLO. I just downloaded WIen19 version. I will try to use them in my calculation. I am sorry that I forgot to mention that I need states both a few eV above the Fermi level up to several Rydberg above the Fermi level, which covers 130 bands from 3s,3p above. I want to describe all of them accurately. My system is FeNi3. I created my own weight file (which is read into my modified wien code, see an example below) and nearly all the band states are partially occupied. You are correct in general APW is quite flexible, but not in my case with so many states . I tested several compounds and found that LAPW basis leads to fewer FERMI errors, but I am not entirely whether this is due to the difference between APW and LAPW basis or not. Also my case.in1 does not lead to the same Fermi error message when I work on the ground state calculation or fewer states occupied in conduction bands. 3d-lo is not needed in the beginning. It is when I have more states occupied in the conduction band range, where this error message appears.
Here is my
case.weightdn
1st k point
ENERGY OCC wien weight
-7.028525570298 0.99999655769771D+00 0.13717373905318D-02
-7.026380887859 0.99999774915802D+00 0.13717390249081D-02
-7.026364863146 0.99999641420436D+00 0.13717371936960D-02
-6.963105821346 0.99999684097144D+00 0.13717377791103D-02
-6.960884433752 0.99999241965826D+00 0.13717317142089D-02
-6.960863985385 0.99999681157351D+00 0.13717377387840D-02
-5.955580145632 0.99999727476037D+00 0.13717383741569D-02
...
0.551102177130 0.99654806344721D+00 0.13670069457438D-02
0.556450855740 0.99979910735537D+00 0.13714665395821D-02
0.557215914130 0.99891542054497D+00 0.13702543491701D-02
0.598361667748 0.86195838931551D+00 0.11823846218320D-02 <---Fermi energy
0.614426820474 0.21955408776520D-01 0.30117158815528D-04
0.616258443618 0.61299145119382D-02 0.84086618819453D-05
0.620265725818 0.63525870932193D-04 0.87141112389839D-07
0.671961904610 0.20208405018240D-03 0.27720720189629D-06
....
2.523661999828 0.60120208311812D-04 0.82469421552554D-07
2.535036138282 0.77696873303722D-04 0.10658007311896D-06
2.557885989252 0.19321304918263D-03 0.26503847624503D-06
2.561145153263 0.16466297198602D-03 0.22587513303980D-06
2.570553631703 0.47163224554491D-04 0.64695781281880D-07
2.573893684513 0.96953048385584D-04 0.13299457940409D-06
2.764459110536 0.14599878318928D-04 0.20027267927199D-07
2.765906180448 0.17919946692148D-04 0.24581545531067D-07
2.786646061603 0.12925884883145D-04 0.17730980635316D-07
2.787413941376 0.40356598962982D-05 0.55358846314104D-08
2.790360218136 0.35673794370040D-04 0.48935246049437D-07
2.808193555479 0.17264394477140D-04 0.23682296950809D-07
One side mark on WIEN update: Is it possible that you keep those old comments and remarks inside the modified codes? I found the new version has fewer comment lines.
I am grateful if you give me further comments and suggestions.
Thanks a lot again!
Best regards,
Guoping
________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Peter Blaha <pblaha at theochem.tuwien.ac.at>
Sent: Wednesday, July 24, 2019 4:40 PM
To: wien at zeus.theochem.tuwien.ac.at <wien at zeus.theochem.tuwien.ac.at>
Subject: Re: [Wien] Larger basis at higher energy scales
Hi,
I don't know which system it is, but definitely the case.in1 file cannot
work.
Also a couple of other statements are definitely wrong, see below.
> I am interested in the constraint excited states calculation a few eV
> about the Fermi level, so I have to add a few local orbitals at those
> higher energies (see my case.in1 below). I also use LAPW basis instead
> of APW (which is not flexible for delocalized states). But since wien2k
> is restricted to one local basis for each atom, I can not increase
> anymore.
Why do you think that APW is not flexible for delocalized states ????
I don't think this is true.
If you just want states "a few eV" above EF, probably nothing is
necessary, but eventually you could add a HDLO.
Why do you think WIEN2k is restricted to one local basis function/atom
??? Since a couple of years one can add multiple LOs (see eg. the NMR
code), but they have to be sufficiently separated in energy .
As a result, WIEN2k gave me
> FERMI - Error. The program stops at LAPW2, with uplapw2.error as
> Error in LAPW2
> 'FERMI' - EFERMI OUT OF ENERGY RANGE
> 'FERMI' - STOP IN EFI
> 'FERMI' - ENERGY OF LOWER BOUND : 0.59917
> 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 70.04360
> 'FERMI' - ENERGY OF UPPER BOUND : 0.59917
> 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 70.04377
> 'FERMI' - ADD 69.72319
> 'FERMI' - SOS 0.0000.0000.0000.0000.0000.0000.0000.0000.0000.000
> 'FERMI' - NOS **************************************************
> ** testerror: Error in Parallel LAPW2
This definitely comes because of a wrong in1 file.
>
> The following is my case.in1
>
> WFFIL EF=.599146891400 (WFFIL, WFPRI, ENFIL, SUPWF)
> 9.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT
> 0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
> 0 0.30 0.000 CONT 0
> 0 -6.50 0.001 STOP 0
> 1 0.30 0.000 CONT 0
> 1 -3.97 0.001 STOP 0
> 2 0.30 0.005 CONT 0
> 2 1.00 0.000 CONT 0 --> this cannot work. Put a HDLO
> 0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
> 0 0.30 0.000 CONT 0
> 0 -7.93 0.001 STOP 0
> 1 0.30 0.000 CONT 0
> 1 -4.96 0.001 STOP 0
> 2 0.30 0.005 CONT 0
> 2 1.20 0.000 CONT 0 --> HDLO
> 0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
> 0 0.30 0.000 CONT 0
> 0 -7.93 0.001 STOP 0
> 1 0.30 0.000 CONT 0
> 1 -4.96 0.001 STOP 0
> 2 0.30 0.005 CONT 0
> 2 1.20 0.000 CONT 0 --> HDLO
> K-VECTORS FROM UNIT:4 -12.0 5.0 145 emin / de (emax=Ef+de) /
> nband
You cannot put a d-LO so close to the normal APW d-energy parameter, but
if you think that the linearization of the d-states may be insufficient,
you can add a HDLO.
--
--------------------------------------------------------------------------
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/tc_blaha-------------------------------------------------------------------------
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