[Wien] Differences in band character plotting using two methods under rotated local basis

pluto pluto at physics.ucdavis.edu
Sat Oct 26 22:11:12 CEST 2024 

Dear Prof. Blaha,

Thank you for the comment.

In my case qtl uses 100% %CPU in top. For speedup I typically run qtl -p 
up/dn simultaneously -- see the screenshot from "top" pasted below. I 
don't think OMP helps, my global setting is OMP=2.

I think "qtl -p -band" is able to glue the k-parallel results of the 
previous "lapw1 -band" (or "lapwso -band") run. But I always thought qtl 
is running in a serial mode. I think qtl does it's job k-point by 
k-point, so for k-parallel run it would need to look at the .machines 
file and run several instances -- this clearly does not happen, qtl 
definitely does not use the .machines file for distributing jobs, it 
does not run on machines defined in .machines file.

Best,
Lukasz


For the screenshot below I run two instances simultaneously: "qtl -p 
-up" and "qtl -p -dn"

top - 21:57:32 up 6 days,  7:14,  4 users,  load average: 2.20, 2.60, 
2.90
Tasks: 517 total,   3 running, 514 sleeping,   0 stopped,   0 zombie
%Cpu(s):  6.1 us,  0.2 sy,  0.0 ni, 93.7 id,  0.0 wa,  0.0 hi,  0.0 si,  
0.0 st
MiB Mem :  47656.5 total,    432.5 free,   3736.8 used,  44354.1 
buff/cache
MiB Swap:  16384.0 total,  16296.2 free,     87.8 used.  43919.7 avail 
Mem

     PID USER      PR  NI    VIRT    RES    SHR S  %CPU  %MEM     TIME+ 
COMMAND
  511888 lplucin   20   0 1242220 560380  12032 R 100.0   1.1  54:21.59 
qtl
  511702 lplucin   20   0 1242220 563996  12032 R  99.7   1.2  55:18.22 
qtl
  511723 lplucin   20   0  235520   4352   3328 R   0.3   0.0   0:06.63 
top
       1 root      20   0  174936  16800  10204 S   0.0   0.0   0:15.81 
systemd
       2 root      20   0       0      0      0 S   0.0   0.0   0:01.34 
kthreadd
       3 root       0 -20       0      0      0 I   0.0   0.0   0:00.00 
rcu_gp
       4 root       0 -20       0      0      0 I   0.0   0.0   0:00.00 
rcu_par_gp
...



On 2024-10-26 21:24, Peter Blaha wrote:
> The qtl program already runs in k-parallel mode ....
> 
> Am 25.10.2024 um 12:05 schrieb pluto via Wien:
>> Dear Prof. Blaha,
>> 
>> It would be very helpful to have a k-parallel version of the qtl 
>> program.
>> 
>> With large meshes (I find 51x51 k-points useful in many cases) the qtl 
>> calculation in the slab takes "forever". Of course I can split the 
>> mesh by hand, but a built-in splitting and re-gluing would be 
>> extremely convenient.
>> 
>> Best,
>> Lukasz
>> 
>> 
>> On 2024-10-15 15:56, Peter Blaha wrote:
>>> I can confirm the problems of    x qtl -so -band
>>> 
>>> i)  it has a problem with the automatic  x lapw2 -fermi
>>> ii) it requires case.in1c (even when inversion is present).
>>> 
>>> The pragmatic way is to i) neglect the lapw2 FERMI  error and to ii)
>>> copy case.in1 to case.in1c (as was done by some users). This produces
>>> correct results.
>>> 
>>> The proper way is to edit and modify    x_lapw.
>>> Search for    qtl:     You should see the lines as below and
>>> modify/insert as indicated:
>>> 
>>> case qtl:
>>> if ($?make_inq) then        #Kevin Jorissen, for use with telnes3
>>>    write_inq_lapw
>>> endif
>>> #we need lapw2 -fermi mandatory, unless -band is specified   
>>> #<-update
>>> if( ! $?band ) then                                          
>>> #<-insert
>>>   if( "$para" == "para" ) then
>>>         x lapw2 -p -fermi $soqtl $updnqtl $hfqtl $band2
>>>   else
>>>         x lapw2 -fermi $soqtl $updnqtl $hfqtl $band2
>>>   endif
>>> endif                                                        
>>> #<-insert
>>> set exe = $command$para
>>> ...
>>> ...
>>> end
>>> if ($cmplx1 == c ) then                                      
>>> #<-update
>>>   echo " 7,'$file.in1c',   'unknown',    'formatted',-1">>$def
>>> endif
>>> breaksw
>>> 
>>> ...
>>> 
>>> Am 14.10.2024 um 10:41 schrieb pluto via Wien:
>>>> Dear Yichen,
>>>> 
>>>> x qtl is calculating properties for the first equivalent atom of the 
>>>> case.struct. This means it will give you the "hidden spin 
>>>> polarization" even if there are equivalent atoms. lapw2 will average 
>>>> over all equivalent atoms, you will need to disconnect atoms in 
>>>> case.struct (this means much bigger calculation).
>>>> 
>>>> If the energy range in case.inq is small (to reduce the case.qtl 
>>>> file size), then the x spaghetti may not work for fat bands -- you 
>>>> need to plot case.qtl manually.
>>>> 
>>>> Sometimes the qtl program complains about FERMI. Also, sometimes it 
>>>> complains about not having case.in1c and/or case.in2c files -- I 
>>>> think it it OK to copy them from case.in1 and case.in2, maybe Prof. 
>>>> Blaha can comment.
>>>> 
>>>> Also, several weeks ago Prof. Blaha mentioned that one is allowed to 
>>>> change the order of equivalent atoms in case.struct (I did not test 
>>>> it yet). This way you can choose which atom is calculated by qtl (if 
>>>> it didn't happen to be the fist equivalent atom in the original 
>>>> case.struct).
>>>> 
>>>> qtl indeed allows you to set the quantization axis for orbitals 
>>>> (which typically you want to be 001 for the out-of-plane axis). This 
>>>> is most of the time really needed, because of all the loc-rots in 
>>>> the case.struct.
>>>> 
>>>> Best,
>>>> Lukasz
>>>> 
>>>> PS: Keep in mind that atomic the rules for angular intensity 
>>>> profiles in ARPES are not strict because of multiple scattering. 
>>>> Furthermore, even the atomic profiles with the proper scattering 
>>>> state are also not as trivial as the ones derived with FEFS (see Ch. 
>>>> Fadley papers from around 1980).
>>>> 
>>>> 
>>>> 
>>>> 
>>>> 
>>>> 
>>>> 
>>>> On 2024-10-14 10:04, Yichen Zhang wrote:
>>>>> Dear Peter,
>>>>> 
>>>>> 1) No, I’m using version 23.2, so not the latest version. I can 
>>>>> check
>>>>> with 24.1 on a local cluster which I recently compiled on. I 
>>>>> haven’t
>>>>> upgraded to 24.1 on my PC, as making it work on a non-intel Mac PC
>>>>> requires minor modifications to some tcsh and code. I will have to 
>>>>> see
>>>>> what errors 24.1 will give me on PC. I noticed that in the history 
>>>>> of
>>>>> upgrading in 23.2 and 24.1, both says x qtl -band has the switch 
>>>>> added
>>>>> in lapw2 -fermi step.
>>>>> 
>>>>> 2) The :log file records,
>>>>> Sun Oct 13 22:23:46 CDT 2024> (x) qtl -p -so -band
>>>>> Sun Oct 13 22:23:46 CDT 2024> (x) lapw2 -p -fermi -so -band
>>>>> So yes, the lapw2 -fermi step has the -band option propagated.
>>>>> Despite the ‘FERMI” error reported in lapw2.error, qtl successfully
>>>>> provided reasonable case.qtl result.
>>>>> 
>>>>> 3) It would be good to see other testings. If others show 
>>>>> consistent
>>>>> results, either I made mistakes I was not able to reveal here or it
>>>>> might be related with the orthorhombicity? I don’t know. I guess we
>>>>> will see.
>>>>> 
>>>>> Thank you and best regards
>>>>> Yichen
>>>>> _______________________________________________
>>>>> Wien mailing list
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>>>>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
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