Thank you very much.
> Sorry it is the 0.866025 in cell parameters that has too few digits. It
> should be \sqrt{3}/2. 0.8660254 is sufficient in my PC to find the
> correct classes.
>
> Andrea
>
> On Tue, 2015-12-15 at 17:19 +0530, Surender wrote:
>> Dear Andrea,
>> Thank you for your reply, as
Dear Andrea,
Thank you for your reply, as per your suggestion, I tried the following
atomic positions
ATOMIC_POSITIONS crystal
Ni 0.000 0.000 0.00
Ni 0.000 0.000 0.50
As 0.333 0.667 0.25
As 0.667 0.333 0.75
Please add more digits to 1/3 and 2/3.
HTH,
Andrea
On Tue, 2015-12-15 at 16:34 +0530, Surender wrote:
> Dear All,
>
> I am trying to run the following input file using QE-5.1.2 (compiled with
> Intel Compilers + Intel MKL + FFTW + OpenMPI) and running on Fedora 17
> (64-bit)
>
>
Dear All,
I am trying to run the following input file using QE-5.1.2 (compiled with
Intel Compilers + Intel MKL + FFTW + OpenMPI) and running on Fedora 17
(64-bit)
////
prefix='nias'
calculation = 'scf'
restart_mode='from_scratch'
