pw2bgw run error with spinor wavefunction

[Hong Tang]

Dear Meng Wu and other BGW masters,

I am running pw2bgw  for spinor wavefunctions. For 04-wfn_co, it converted with no stop. However, for 02-wfn, 03-wfnq, 05-wfn_fi, and 06-wfnq_fi, it has error:

     Reading data from directory:

     ./XXX.save/

     Message from routine qes_read:inputType:

     spin_constraints: too many occurrences

     Message from routine pw_readschema_file:

     failed retrieving input info from xml file, please check it

     IMPORTANT: XC functional enforced from input :

     Exchange-correlation      = PZ ( 1  1  0  0 0 0)

     Any further DFT definition will be discarded

     Please, verify this is what you really want

 

     Parallelization info

     --------------------

     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW

     Min         313     313     86                14653    14653    2140

     Max         314     314     87                14655    14655    2143

     Sum       50115   50115  13905              2344729  2344729  342725

 

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     Error in routine  splitwf (293178):

      wrong size for pwt

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

For 04-wfn_co, it converted with no stop and seems ok, although it also has"

"   Reading data from directory:

     ./XXX.save/

     Message from routine qes_read:inputType:

     spin_constraints: too many occurrences

     Message from routine pw_readschema_file:

     failed retrieving input info from xml file, please check it " 

Please let me know how to fix it. 

Best,

Hong

  

[Hong Tang]

Dear Meng,

in the 01-scf run, I did not have SOC, while in the 02 to 06 runs, I have SOC. In this way, the calculations of 02-06 seem ok.  if I use your updated pw2bgw.x to convert the wavefunctions, does this have problem? 

Please help me.

Best,

Hong

[Fangzhou Zhao]

Dear Hong,

It seems that it is a problem of reading the xml files of your previous run. The error message "wrong size for pwt" is not common and probably due to the problem of reading the xml files. I suggest that you check if your running steps for 02, 03, 05, 06 are the same with 04. Could I also see your input file for pw2bgw ( or maybe as well as the input files for the nscf run)?  

If you use the newest version of pw2bgw, it should support the conversion of spinor wavefunctions. 

Best,

Fangzhou

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Fangzhou Zhao

Ph.D. 

Department of Physics

University of California, Berkeley

[Hong Tang]

Thank you so much,  Fangzhou.

Yes, I did compile with the new pw2bgw,f90. and those 02-06 folders are linked with 01, they should have the same .xml file. 

It seems the nersc cluster is not stable recently. I will try and let you know more. 

Best,

Hong

[Hong Tang]

Dear Fangzhou,

I just report you that the issue was gone now, when I used more nodes to repeat those calculations. 

It is strange. 

Best,

Hong

[Thejan Hasaranga]

Dear Hong Tang,

I also have encountered some of these errors you have mensioned in this discussion, such as

 "Reading xml data from directory:

    ./Vacancy(1)_SCF.save/

    file C.pbe-rrkjus.UPF: wavefunction(s)  2S 2P renormalized

    IMPORTANT: XC functional enforced from input :

    Exchange-correlation= PBE

                          (   1   4   3   4   0   0   0)

    Any further DFT definition will be discarded

    Please, verify this is what you really want

"

I would like to know if you did anything apart from increasing the no. of nodes  to solve this issue?

Thank you.

Sincerely,

Thejan