Re: [Wien] AFM calculations

[Lawal Mohammed]

Thanks a lot Prof. Peter.

I run a test case with O2, I got a difference of about 0.04Ry. With sp 
calculations having the lower energy.

Regards
 
Lawal 

 

On Tuesday, April 24, 2018, 1:36:29 PM GMT+8, Peter Blaha 
 wrote:  
 
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 Because for cohesive energies you need the ground state energies of the 
atoms/molecules involved.

And the ground state of O2 has 2 unpaired electrons, i.e. it requeres a 
spin polarized calculation.

Test it yourself: Do a spin and non-spinpolarized calculationfor O2 (in 
2 directories) with otherwise identical parameters. Which energy is lower ?

Am 24.04.2018 um 05:19 schrieb Lawal Mohammed:
> Dear Prof. Peter,
> 
> Thanks a lot for the explanation. I have another question in this regard.
> Please why do we have to do spin-polarized calculation for O2 *(or for 
> non-closed shell elements)* as mentioned in the FAQ page under 
> *Calculations of cohesive or formation energies 
> *?
> 
> Thanks very much for your time.
> 
> Kind regards.
> 
> */Lawal
> /*
> 
> 
> 
> 
> 
> On Monday, April 23, 2018, 1:10:32 PM GMT+8, Peter Blaha 
>  wrote:
> 
> 
> Without SO: You can either use runafm (if you can figure out the correct
> symmetry operation which transforms spin-up into spin-dn atoms) OR
> runsp_lapw (takes twice as much cpu time, but is "simpler").
> 
> With SO you must use runsp. runafm does not support spin-orbit.
> 
> 
> Am 20.04.2018 um 13:24 schrieb Lawal Mohammed:
>  > Dear respected Developers and Users,
>  >
>  > I am trying to understand how to do AFM calculations with SO. I read
>  > section 4.5.4 of the UG and check some threads in the wien list.
>  >
>  > The way I understand it, one can choose either of the two options.
>  >
>  > 1-run runsp_lapw and then do scf with SO
>  >
>  > OR
>  >
>  > 2-runafm_lapw and then do SO
>  >
>  > I may probably be wrong. I want to test run with Fe2O3.
>  >
>  > Any advice is highly appreciated.
>  >
>  > Regards
>  >
>  > */Lawal
> 
>  > /*
>  >
>  >
>  >
>  >
>  >
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> -- 
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> Phone: +43-1-58801-165300            FAX: +43-1-58801-165982
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Phone: +43-1-58801-165300            FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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Re: [Wien] wien2k parallel, lapw crashed

[Gavin Abo]

Some additional comments:

There is "WIEN2k_16.1" in your snapshot.  What Fortran compiler did you 
use to build WIEN2k.  If you used an ifort 2016, 2017, or 2018 version, 
it is known that there can potentially be file I/O issues when WIEN2k is 
compiled with them [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16802.html 
].  There are code fixes for the 2016/2017/2018 compilers and other bugs 
that existed in the 16.1 version.  To get these codes fixes, you need to 
use WIEN2k 17.1 and apply the fixes given in the mailing list archive [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17267.html 
].


The snapshot looks like it is just your case.dayfile (cat *.dayfile).

In the case directory for your parallel calculation, is there any 
additional more detailed error messages(s) in ...


error files:

cat *.error

dot files files like .time* and .stdout* [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13598.html 
]:


cat .time*
cat .stdout*

standard output and error:

a) If you used run_lapw directly in the terminal, this is the output 
displayed in the terminal window.


or

b) If you used a job script, this is the standard output (-o), standard 
error (-e), or a combined output/error (-j) file that you specified in 
your job submission or job script [ 
https://wikis.nyu.edu/display/NYUHPC/Copy+of+Tutorial+-+Submitting+a+job+using+qsub 
].


For example, if you called the output and error files:

std.log
error.log

Then, also check to see if they contain any other error messages:

cat *.log

As Lyudmila hinted at, since your calculation fails in the lapw2 step of 
cycle 1, the crash could also be caused by another problem first 
occurring in one of the previous steps of your calculation:


init_lapw <- Could be caused by a problem in input files like the struct 
file or .inX.  In particular, you may want to check case.in2(c) since it 
is crashing in lapw2.  Check the contents of the output files that are 
listed in "Table 4.1: Input and output files of init programs" on page 
35 of the WIEN2k 17.1 usersguide [ 
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf ].

lapw0
lapw1 <- For lapw0 and lapw1, also check the contents of the output 
files that are listed in "Table 4.3: Input and output files of main 
programs in an SCF cycle" on page 36 in the usersguide (such as for 
errors, warnings, and strange output (NaN, stars ***).


Hope that helps and good luck.

On 4/24/2018 2:17 PM, Lyudmila Dobysheva wrote:

24 Apr 2018, 13:04 +04:00 from Ashwani Kumar :

Please help me to understand what could be the reason for lapw crash.

Nobody can help you as you have not sent information: struct file, input files 
.inX, dayfile, error files...


snapshot is attached with this mail.

Better send such information as text, not picture.

Best wishes,
Lyudmila Dobysheva

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Re: [Wien] wien2k parallel, lapw crashed

[Lyudmila Dobysheva]

24 Apr 2018, 13:04 +04:00 from Ashwani Kumar :
> Please help me to understand what could be the reason for lapw crash. 

Nobody can help you as you have not sent information: struct file, input files 
.inX, dayfile, error files...

> snapshot is attached with this mail. 

Better send such information as text, not picture. 

Best wishes,
Lyudmila Dobysheva
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Re: [Wien] 'LAPW2: semicore band-ranges too large error' for spin-orbit calculation

[Peter Blaha]

I just did a crude calculation with only 1 k-point. initso (with all 
defaults only) and then run -i 1 -so


No problem.


Somewhere these eigenvalues at -7 and more Ry must come from.

The scf1 (output1 files show as expected the lowest eigenvalues around 
-4 Ry originating from Cd-4p states.


Your outputso files show for ALL k-points eigenvalues starting at -9 Ry ??

Mine don't do this, but as expected they split into -4.4 and -3.9 (3/2 - 
1/2 splitting like in the free atom.


---
I suggest you try again from scratch.

On 04/24/2018 10:32 AM, Md. Fhokrul Islam wrote:

Hi Prof Blaha,


I tried by removing RLOs from As but I still get the same semicore error 
in the 1st scf cycle.


I have done many calculations with GaAs before with RLOs for As but I 
didn't have any


problem.


I also tried with different Rmt, and even a different Cd3As2 structure, 
but I still get the


same error. Is there any other parameter I should change?



Thanks,

Fhokrul







*From:* Wien  on behalf of 
Peter Blaha 

*Sent:* Monday, April 23, 2018 8:57 AM
*To:* wien@zeus.theochem.tuwien.ac.at
*Subject:* Re: [Wien] 'LAPW2: semicore band-ranges too large error' for 
spin-orbit calculation

Remove the RLOs from As. There are no semicore As-p states.

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  P.Blaha
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[Wien] wien2k parallel, lapw crashed

[Ashwani Kumar]

hi,
Please help me to understand what could be the reason for lapw crash.
snapshot is attached with this mail.

thanks,
A Kumar
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