The one you are using: ibrav=1.
Do not expect to see a band structure similar to the usual one tho
stefano
(sent from my phone)
> On 31 Oct 2016, at 03:03, evan wrote:
>
> Dear Stefano and Andrew
>
> Thank you for your kind replies. Let me ask a more general question which I
> think about.
>
Dear QE community,
I received an error
"12 total processes killed (some possibly by mpirun during cleanup) " from
high performance computer (HPC) after I was running a ph.x job. This error
information appears after the following texts.
"
Representation 235 1 modes -B_u To be done
Dear Stefano and Andrew
Thank you for your kind replies. Let me ask a more general question which I
think about.
I want to calculate the band structure of GaAs (FCC structure) in a simple
cubic lattice cell with eight atoms (ibrav =1). If I specify the k points in
units of 2pi/a (K_POINTS tpi
Is kunit=1 ?
Is your nkf and nkf_tot the same as nks nks_tot provided by QE environment?
Could you print the nbase for each processor and see if they are the
numbers expected?
Ye
===
Ye Luo, Ph.D.
Leadership Computing Facility
Argonne National Laboratory
2016-10-30 18:59 GMT-05:0
I allocate an array that needs to be calculated among pools using:
ALLOCATE(A(3,nbnd,nkf)), where nkf is the number of k points per pool and
initialized as:
A(:,:,:)=0
Once array A is calculated, I allocate array A_tot as:
ALLOCATE(A_tot(3,nbnd,nkf_tot)), where nkf_tot is the total number of k
mp_sum_rt is interfaced with mp_sum for 3d array. When you mp_sum a 3d
array, it will be automatically called.
USE mp, ONLY : mp_sum_rt is not necessary.
If you want to check if mp_sum_rt is implicitly called via interface, you
can print something before and after your mp_sum call and also print
Hi Ye,
The changes I am making are part of the EPW/QE code and so the parallelization
depends on the QE MPI routines. I have no problem using mp_sum for a 2-D array
such as
energy(iband,ik). I can use mp_sum to add the contributions from various nodes
and print the total in agreement with the o
Hi Vahid,
segfault in mp_sum doesn't necessarily mean a problem there. Probably you
wrote something to output array but not in a valid place before mp_sum.
Try to check your allocation of output and the copy make sure they are
correct.
Ye
===
Ye Luo, Ph.D.
Leadership Computing Fa
Dear Ali,
First, if you want to relax the cell, you need to use calculation='vc-relax'
Then you need to specify the namelist &cell, and also your namelist
&ions is empty. As for what to put in those, you can look at the input
file description:
http://www.quantum-espresso.org/wp-content/uploads
Hi, Suchit,
Have you solved the allocate_fft() error for your Windows version QE?
Actually, I met the similar problem as you. But, it still seems slightly
different.
The series version of QE 5.4.0 had been compiled under MinGW 32-bit with
gfortran and cc. It runs well.
The allocate_fft() error
Dear QE Community members,
I am facing an issue in ev.x command, see below;
laptop/new:~/Espresso_test/PbO$ *ev.x*
Lattice parameter or Volume are in (au, Ang) > *au*
Enter type of bravais lattice (fcc, bcc, sc, noncubic) > *noncubic*
*ev: unexpected lattice non *
Dear users,
First, I want to apologize for my very basic question. I am new to DFT.
I know first step to do any kind of DFT calculations is to relax the cell
parameters. But unfortunately, I don't know how to do that. I tried to run the
attached input file but it does not seem to be correct.
My s
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