[Wien] Band character plotting and Linearization energy

Peter Blaha pblaha at theochem.tuwien.ac.at
Fri Dec 5 07:43:05 CET 2008


For sure you need    x spaghetti -so -up -p

Try everything without -p (in the unlikely case that the concatenate 
does not work for spinpol. case).



Guo-ping Zhang schrieb:
> Dear Peter,
> 
> Thanks a lot for your quick response. I tested your suggestions as
> below, but could not solve the problem of character plotting. In a
> separate mail, I will ask about the linearization energy.
> 
> 
> Here is what I did
> (1)
> x lapw1  -band -up -p
> x lapw1  -band -dn -p
> x lapwso -band -up -p
> 
> 
> (2)
> #copy both case.vectorsodn_XX and case.vectorsoup_XX to $SCRATCH of the
> master node
> 
> x lapw2  -band  -so -qtl -p -up
> x lapw2  -band  -so -qtl -p -dn
> 
> (x lapw2 -band -so -qtl -p failed)
> 
> x spaghetti -so -p
> 
>  1.1   2    4                      # line width, line switch, color switc
>        ^________ no difference if 0,1,2,3.
> 
> There is no character plotting.
> 
> I look at file  case.bands.agr and find out  the file has
>  # bandindex:  7
> .......
>    0.00000  -9.16053   0.07000
>    0.02361  -9.15234   0.07000
>    0.04723  -9.12780   0.07000
>    0.07084  -9.08695   0.07000
> ........
> 
> (I also looked into the source code spag.f Line 865 and for some
> reason charr did not get a value larger than 0.01. Since the output is
> seven times of this number, which gives 0.07 in case.agr)
> 
> Since all the last columns are 0.07000, the symbol size is basically
> zero in xmgrace.
> 
> However, if I use x spaghetti -so -p -up|dn then the character
> plotting does work, but now the up and down band structures are
> different, which is incorrent in a case with SOC. I doubt whether my
> step 2 is correct (x lapw2  -band  -so -qtl -p -up)
> 
> I have tested character plotting on a single processor on a different
> machine, but results are the same. I can verify that both WIEN2k_08
> and _06 lead to the same problem.
> 
> My question is whether you could send me your case.band.agr for fccni
> example with SOC (with 3000 k points), your :log file and your
> case.insp. I can see what I did wrong. In the meantime, if you need
> any additional information, please let me know.
> 
> Thank you so much!
> 
> Best wishes,
> 
> Guoping
> 
> 
> 
> 
> 
> 
> 
> On Thu, 4 Dec 2008, Peter Blaha wrote:
> 
>>> (1) Is it true that band character plotting is still not possible for
>>> spin-polarized with SOC?
>>>
>>> I succeeded for the one without SOC, but not with
>>> SOC. Note the band structure plotting is fine for either case, just the
>>> characterer plotting is not working.
>>>
>>>  In my case.insp file,  I have
>>> 1.1   0    4                      # line width, line switch, color switch
>> A line-switch of 0 will NEVER do "character plotting". You need 2 or 3
>>    2...lines and open circle
>>    3...lines and filled circles
>>
>> And yes, I think character plotting works also for spinpolarized + SO cases.
>>
>>> (2) Linearization energy selection, and a failure  similar to
>>> Stefaan's
>>>
>>> I followed Stefaan's excellent notes closely and tested it with C60 solid.
>>>
>>> -------------------First question--------------------
>>>
>>>  The default global linearization energy parameter in case.in1 is
>>> very different from the real DOS, but the job runs fine and converges as
>>> well.
>>>
>>> This is the default case.in1
>>>
>>> WFFIL        (WFPRI, SUPWF)
>>>   7.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
>>>   0.30    3  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
>>>  0  -0.77605   0.01000CONT 1
>>>  0   0.30000   0.00000CONT 1
>>>  1   0.30000   0.00000CONT 1
>>> ...
>>> K-VECTORS FROM UNIT:4   -9.0       3.0   140   red   emin/emax/nband
>>>
>>> When I checked the DOS, I found the main DOS before the Fermi level is
>>> around -0.3, but the default global energy is 0.30 (see above).
>>>
>>> Is this normal?
>> It is not "normal", but it can happen for open structures, surfaces,...
>>
>>> I understand the sp states spread quite a big region. (-in1new was also
>>> tested, but no too difference). I then changed
>>> select.f's upper bound (in Lapw1) from 0.5 to 4.5 to cover those highly energy
>>> states to get a  better linearization energy. This does not change the
>>> default case.in1
>> Why should select.f in lapw1 change the input file of lapw1 ???
>> It may have an effect on the actual energies used (see the scf1 file!!!)
>>
>> If you use -in1new, this should give a very different case.in1 file!
>>
>> For sp states, often the energy parameters are quire insensitive, so you may not
>> see any difference in the DOS.
>>
>>
>>> After a first run, I plot total and partial dos and create a new case.in1
>>> WFFIL        (WFPRI, SUPWF)
>>>   7.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
>>>  -0.31    4  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
>>>  0  -0.36000   0.00500CONT 1 <----- 2 S state's center below Ef
>>>  0   1.40000   0.00000CONT 1 <----- center of 2S* states I need
>>>  1  -0.32000   0.00500CONT 1 <----- 2 P state's center below Ef
>>>  1   1.50000   0.00000CONT 1 <----- center of empty 2P* states I need
>>> ....
>>> K-VECTORS FROM UNIT:4   -9.0       3.0   140   red   emin/emax/nband
>>>
>>> When I run my job with this input file, I found WIEN2K_06 version crashed
>>> at lapw1 (due to Seclr4.F), and then I dumped overlap matrix. I found that
>>> clearly some of basis functions appear to be linearly dependent. On a
>>> different cluster (larger memory and disk, the matrix can be very large),
>>> I ran WIEK2k_08 and found it is working fine but there are some states
>>> below -9 for quite a few k points. These states must be wrong since free
>>> carbon atom's 1s energy is around -9, but this error is very similar to
>>> Stefaan's finding.
>> First of all again: check the actual energies used in lapw1, which are printed
>> in case.scf1. As soon as you "search" (the 0.005 just before the CONT) you may
>> actually use quite different energies.
>>
>> Second: for small spheres (you said C60, and this must have very small spheres)
>> the radial wavefunctions (inside the sphere) at expansion energies of -0.3 and 1.3
>> might still be very similar leading to linear dependency. Whether the LAPACK detects
>> linear dependencies and stops or it continues depends probably a lot on the BLAS/lapack
>> software and small numerical details. But "eigenvalues below ..." always hints to
>> linear dependency problems.
>>
>> Are you sure the center of 2s and 2p energies are that close together? (-0.36/-0.32)
>> What does the scf2 file or case.in1 after in1new say ?
>>
>> --
>>
>>                                        P.Blaha
>> --------------------------------------------------------------------------
>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>> Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
>> Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
>> --------------------------------------------------------------------------
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