[Wien] too large kpoints and nonscf calculations

[Peter Blaha]

There is no problem with kgen for a simple fcc Al structure. After redimensioning it gives:

82 82 82
        12803  k-points generated, ndiv=          82          82          82


Just follow the guidance at the screen and redimension ord1.f, recompile using make
AND      cp kgen ..    !!!!
-------------------------------------
However, my output of kgen does not agree with yours:

 >> NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
 >> length of reciprocal lattic vectors: 1.422 1.422 1.422 66.943 66.943
 >> 66.943
 >> nmax too large in ord1.f, set indexm at least 1724976

  length of reciprocal lattice vectors:   1.423   1.423   1.423   0.000   0.000   0.000
   Specify 3 mesh-divisions (n1,n2,n3):
82 82 82
  nmax too large in ord1.f, set indexm at least      3308208


My angles are 0.000 and my indexm is 3308208 !!!

Old and outdated WIEN2k version ?


Am 26.02.2011 15:52, schrieb Peter Blaha:
> I need your struct file (to private email), then I might be able to help with x kgen.
>
>
> We do not know, what you want to get out from your non-scf calculation.
>
> If you need a good DOS, you would do after the firt scf run:
>
> x kgen
> x lapw1
> x lapw2 -qtl
> x tetra
>
>
>
> Am 26.02.2011 12:36, schrieb guohuaihong:
>> Dear all
>>
>> I would like to perform a scf calculation with small kpoints,and
>> then do nonscf calculation
>>
>> with a large kpoints. So my questions is :
>>
>> 1 what to do when I want a nonscf calculation with a larger kpoints.
>>
>> 2 when I only do scf calculation with too large kpoins.
>>
>> The warning is as followed:
>>
>> ==================================================
>>
>> NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
>> length of reciprocal lattic vectors: 1.422 1.422 1.422 66.943 66.943
>> 66.943
>> nmax too large in ord1.f, set indexm at least 1724976
>> nmax, redimension ord1.f
>> 1.692u 0.504s 0:02.19 100.0% 0+0k 0+0io 0pf+0w
>> ===============================================
>>
>> So I recomplier the order1.f , however,I still failed to use as
>> large as 82 82 82 kpoints.
>>
>> Actually I'm confused by the 'nmax'. Can you explain it,please?
>>
>>
>> Thanks you
>>
>> H.H.GUO
>> Magnetism and Magnetic Materials Division
>> Shenyang Materials Science National Laboratory
>> Institute of Metal Research
>> Chinese Academy of Sciences
>> 72 Wenhua Road,Shenyang 110016, China
>>
>>
>> +86-15140243901 (mobile)
>> work: hhguo at imr.ac.cn
>>
>>
>>
>>
>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>

-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-----------------------------------------