I was running scf calculation and the calculation was stopped without any
error message in the output file. The calculation stopped with a message,
"killed" in the terminal. My aim is to perform an 'epsilon' calculation. I
am doing it on my laptop with RAM = 6 GB. Please see the
input file:
---
regards
> Pietro
> --------------
> *Fvalues ofrom:* users on
> behalf of Dr. Pabitra Mandal
> *Sent:* Thursday, December 14, 2023 15:30
> *To:* Quantum ESPRESSO users Forum
> *Subject:* [QE-users] Error in routine scale_h (1): Not enough space
> allocated for
Dear All,
I was doing vc-relax of a carbon based 2D system with 12 carbon atoms. The
program ran and stopped after giving an error message following:
Error in routine scale_h (1):
Not enough space allocated for radial FFT: try restarting with a
larger cell_factor.
%
Dear all,
I am doing a 'vc_relax' calculation of GaN.
Getting the following message several times in the output file although the
calculation is continuing:
--
iteration # 11 ecut= 100.00 Ry beta= 0.10
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not conver
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
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
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&
r 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
>&g
0.125 1.625 0.125 0.00 4
62 -0.375 1.375 0.375 0.00 3
63 -0.625 1.125 0.625 0.00 2
64 -0.875 0.875 0.875 0.00 1
---
On Sun, Aug 6, 2023 at 7:19 PM ANAND JHA wrote:
>
> Crystal units
> On Sun, 6 Aug 2023
0.625 0.00 2
64 -0.875 0.875 0.875 0.00 1
My query is,
1. what is the unit (crystal or crystal_b or) of the obtained kpoints
obtained above?
2. What does the fifth column mean?
2. Also, please give me a brief explanation for q
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