Many many thanks to Vahid Askarpour, ANAND JHA, Paolo Giannozzi..
Your reply helps me alot.
Regards..
On Tue, Aug 8, 2023 at 12:43 AM Vahid Askarpour wrote:
> You should remove the first, 5th and 6th columns. Then add a new column
> for weights, which is 2/64. The factor 2 accounts for spin.
>
> The unit will be tpiba.
>
> I would strongly suggest that you discover these for yourself and not take
> what you are told for granted. This is how:
>
> Run a scf calculation for a 4 4 4 1 1 1 K-grid and specify nosym=.true. in
> that file. At the beginning of the output, you will get a list of the 64
> k-points in both crystal and cartesian. The weights are also included. See
> if this output agrees with what you know so far.
>
> Cheers,
> Vahid
>
> Vahid Askarpour
> Department of Physics
> Dalhousie University,
> Halifax, NS
> CANADA
>
> On Aug 7, 2023, at 3:54 PM, Dr. Pabitra Mandal <
> pabitram.so...@wbnsou.ac.in> wrote:
>
> CAUTION: The Sender of this email is not from within Dalhousie.
> Thanks to Vahid Askarpour and Anand Jha. Your reply provides me with a
> better understanding.
> I have two more queries:
> 1. Now, to use the kpoint mesh in the scf calculation, can I remove the
> 5th and 6th column and add a new column with value 1/64 (as there are 64
> kpoints, equal wedge of 1/64 to each kpoint for normalization to unity)?
> 2. Will the unit be 'tpiba', i.e., cartesian coordinates? Otherwise the
> value being more than unity of some of the components of a few kpoints can
> not be explained (If I am not wrong).
> Regards...
>
> On Mon, Aug 7, 2023 at 7:21 PM Vahid Askarpour wrote:
>
>> I believe the kpoints.x output coordinates are cartesian not crystal. The
>> 5th column shows the multiplicity of that k-point which is in the wedge. It
>> tells you how many points in the full BZ are equivalent to this wedge
>> point. So
>>
>> 1 -0.125 0.125 0.125 2.00
>>
>> Means that this point in the wedge has another equivalent point in the BZ
>> and that is
>>
>> 64 -0.875 0.875 0.875 0.00 1
>>
>> The 1 in the last column means that point 64 is equivalent to point 1.
>> Here the 5th column is zero suggesting that this point is not in the wedge.
>>
>> Cheers,
>> Vahid
>>
>> Vahid Askarpour
>> Department of Physics
>> Dalhousie University,
>> Halifax, NS
>> CANADA
>>
>>
>> On Aug 7, 2023, at 10:37 AM, Dr. Pabitra Mandal <
>> pabitram.so...@wbnsou.ac.in> wrote:
>>
>> CAUTION: The Sender of this email is not from within Dalhousie.
>> Also, I guess there is a problem in the generated output file from
>> kpoints.x. Because, there are entries whose absolute values are more than
>> one, viz.,
>> -1.125, -1.375000.
>> I can not bi;eave the values generated by kpoints.x.
>> plz help.
>> Also, the output file I got from kpoints.x, there are two more columns
>> except for coordinate points. What is the meaning of them?
>> Can I copy paste the whole file for in 'scf' calculation or need to do
>> some modification?
>> plz help. got stuck without the answers..
>>
>> On Mon, Aug 7, 2023 at 6:38 PM Dr. Pabitra Mandal <
>> pabitram.so...@wbnsou.ac.in> wrote:
>>
>>> It would be helpful if you tell me where to find the info file for
>>> kpoint.x.
>>>
>>>
>>> On Mon, Aug 7, 2023 at 2:04 PM Omar Ashour wrote:
>>>
Dr. Mandal,
I do not think you should be using anything blindly in your
calculations. The `info` file produced by `kpoints.x` should answer your
query.
Omar A. Ashour
UC Berkeley Physics
On Mon, Aug 7, 2023 at 1:10 AM Dr. Pabitra Mandal <
pabitram.so...@wbnsou.ac.in> wrote:
> Sir,
> Please let me know
> i. whether I can blindly use the following output of kpoints.x in the
> 'scf' calculation prior to 'epsilon.x' calculation and
> ii. what do the last and last but one column mean in the following
> output of kpoints.x
>
> 64
> 1 -0.125 0.125 0.125 2.00
> 2 -0.375 -0.125 0.375 6.00
> 3 -0.625 -0.375 0.625 6.00
> 4 -0.875 -0.625 0.875 6.00
> 5 0.125 0.375 0.375 0.00 2
> 6 -0.125 0.125 0.625 6.00
> 7 -0.375 -0.125 0.875 12.00
> 8 -0.625 -0.375 1.125 12.00
> 9 0.375 0.625 0.625 0.00 3
>10 0.125 0.375 0.875 0.00 7
>11 -0.125 0.125 1.125 6.00
>12 -0.375 -0.125 1.375 0.00 8
>13 0.625 0.875 0.875 0.00 4
>14 0.375 0.625 1.125 0.00 8
>15 0.125 0.375 1.375 0.00 8
>16 -0.125 0.125 1.625 0.00 4
>17 -0.375 0.375 -0.125 0.00 2
>18 -0.625 0.125 0.125 0.00 6
>19 -0.875 -0.125 0.375 0.00 7
>20 -1.125 -0.375 0.62
