[Pw_forum] number of kpoints for lambda.x

[yelena]

Dear Lorenzo,
Thank you for answer. I'm aware of that fact, I read almost every post 
written of pw_forum about this subject( what are k and k+q points and 
what exactly kpoints.x does, symemetry...)but still I have problem 
making input for lambda.x.
So I generate kpoints.x mesh, there is 19 points and I use it in input 
file. After that goes elph. files. there are 43 of them. And when I 
execute, I get error

At line 157 of file lambda.f90 (unit = 5, file = 'stdin')
Fortran runtime error: Bad real number in item 1 of list input

I checked my elph files, they are good, no NAN, no missing characters.
My input goes like this:
20 0.12  0
    19
      0.0000000  0.0000000  0.0000000   1.00
      0.0833333  0.0481125  0.0000000   6.00
      0.1666667  0.0962250  0.0000000   6.00
      0.2500000  0.1443376  0.0000000   6.00
      0.3333333  0.1924501  0.0000000   6.00
      0.4166667  0.2405626  0.0000000   6.00
      0.5000000  0.2886751  0.0000000   3.00
      0.0833333  0.1443376  0.0000000   6.00
      0.1666667  0.1924501  0.0000000  12.00
      0.2500000  0.2405626  0.0000000  12.00
      0.3333333  0.2886751  0.0000000  12.00
      0.4166667  0.3367877  0.0000000  12.00
      0.1666667  0.2886751  0.0000000   6.00
      0.2500000  0.3367877  0.0000000  12.00
      0.3333333  0.3849002  0.0000000  12.00
      0.4166667  0.4330127  0.0000000   6.00
      0.2500000  0.4330127  0.0000000   6.00
      0.3333333  0.4811252  0.0000000  12.00
      0.3333333  0.5773503  0.0000000   2.00
elph. 0.000000. 0.000000. 0.000000
elph. 0.000000. 0.096225. 0.000000
elph. 0.000000. 0.192450. 0.000000
elph. 0.000000. 0.288675. 0.000000
elph. 0.000000. 0.384900. 0.000000
elph. 0.000000. 0.481125. 0.000000
elph. 0.000000.-0.577350. 0.000000
elph. 0.083333. 0.144338. 0.000000
elph. 0.083333. 0.240563. 0.000000
elph. 0.083333. 0.336788. 0.000000
elph. 0.083333. 0.433013. 0.000000
elph. 0.083333. 0.529238. 0.000000
elph. 0.083333.-0.048113. 0.000000
elph. 0.083333.-0.144338. 0.000000
elph. 0.083333.-0.240563. 0.000000
elph. 0.083333.-0.336788. 0.000000
elph. 0.083333.-0.433013. 0.000000
elph. 0.083333.-0.529238. 0.000000
elph. 0.166667. 0.288675. 0.000000
elph. 0.166667. 0.384900. 0.000000
elph. 0.166667. 0.481125. 0.000000
elph. 0.166667. 0.577350. 0.000000
elph. 0.166667.-0.096225. 0.000000
elph. 0.166667.-0.192450. 0.000000
elph. 0.166667.-0.288675. 0.000000
elph. 0.166667.-0.384900. 0.000000
elph. 0.166667.-0.481125. 0.000000
elph. 0.250000. 0.433013. 0.000000
elph. 0.250000. 0.529238. 0.000000
elph. 0.250000. 0.625463. 0.000000
elph. 0.250000.-0.144338. 0.000000
elph. 0.250000.-0.240563. 0.000000
elph. 0.250000.-0.336788. 0.000000
elph. 0.250000.-0.433013. 0.000000
elph. 0.333333. 0.577350. 0.000000
elph. 0.333333. 0.673575. 0.000000
elph. 0.333333.-0.192450. 0.000000
elph. 0.333333.-0.288675. 0.000000
elph. 0.333333.-0.384900. 0.000000
elph. 0.416667. 0.721688. 0.000000
elph. 0.416667.-0.240563. 0.000000
elph. 0.416667.-0.336788. 0.000000
elph.-0.500000.-0.866025. 0.000000
  0.10

What am I missing?
Best,
Jelena


On 31 Jan 2014 13:01, Lorenzo Paulatto wrote:
> On 01/31/2014 01:02 PM, yelena wrote:
>> Hi!
>> I'm trying to make lambda.x input, but I can't get proper number of
>> kpoints using kpoints.x. Is there any other way to calculate kpoints 
>> for
>> lambda.x?
>> In electron phonon calculation I'm using 12 12 1 grid and get 43 q
>> points and when I do kpoints.x for 12 12 1 I get 19 points. I'm 
>> having
>> hexagonal structure with 7 atoms. What can I do?
>>
> Dear Yelena,
> the electron phonon calculation may be using both the k and k+q
> points, eventually with different symmerty. They are not necessary 
> the
> same produced by kpoints.x
>
> bests