[Wien] question about mixing scf calculations with different NUME in param.inc at compilation

[Tomas Kana]

Dear Wien2k community, 








I am calculating  a Mg23Al30 structure as in input for Phonopy code.

I have build a supercell with 636 atoms in the unit cell.


case.scf gives a total number of  6720 electrons. 


For the 14 scf iterations I used proper version 

 wien2k/21.1.matmax500k (the name 


given by our system admins) that was compiled using 


NMATMAX=   500000

NUME=   50000 

in param.inc. 

After running out of computer time, I continued the scf calculation 


but I did not pay attention and used the version wien2k/21.1  with 


NMATMAX=   50000 


NUME=   6000

in param.inc 


I know from previous posts that

NUME > "number of electrons"/2 + 20-30%

When analyzing the file case.scf 


it has two warnings: 


:WARN :      WARNING: RKmax reduced due to NMATMAX

:WARN :      WARNING: NE limited by NUME in param.inc 


I do not mind the first warning, it only reduced RMT times Kmax 


from 7.0 to 5.94.  


I tried to analyze the second warning and found that 


after 14 "right" cycles the interstitial (grep :NPC  case.scf) 


charge decreased from  742 to 711 (I give only integers, not the


numbers after decimal points). 


I now plan tostop the calculations and use the density 


calculated using wien2k/21.1  as starting density for calculation 


using wien2k/21.1.matmax500k. 


Is this correct? 


Thank you for your answer. 










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