Hello Xin,
Thank you for your reply. I have made a new thread. Below is the k-points
obtained from kpoints.x for BCC Bravais Lattice, for a 4 4 4 0 0 0 mesh,
considering the 48 symmetries. I hope this will be the same for the case with
calculations for ibrav=3, with BCC primitive cell with one atom per cell.
8 (=number of k_points)
1 0.0000000 0.0000000 0.0000000 1.00
2 0.2500000 0.0000000 0.2500000 12.00
3 0.5000000 0.0000000 0.5000000 6.00
4 0.2500000 0.2500000 0.5000000 24.00
5 0.0000000 0.0000000 0.5000000 6.00
6 0.2500000 0.0000000 0.7500000 12.00
7 -0.5000000 0.5000000 0.5000000 2.00
8 0.0000000 0.0000000 1.0000000 1.00
Now let us compare with the k_points that were used in your calculation when a
BCC supercell consisting of BCC Unit Cells is used as input with ibrav=0. So, I
request you if you can kindly post the k_points considered in your calculation.
Also you may kindly include your input script once more so that later on
somebody can follow the discussion.
Thanking you,
Best regards,
Krishnendu
From: "xin tlg jin" <xin.tlg....@outlook.com>
To: users@lists.quantum-espresso.org
Cc: "KRISHNENDU MUKHERJEE" <krishne...@nmlindia.org>
Sent: Monday, October 31, 2022 12:28:24 PM
Subject: Re: [QE-users] Parallel computing of QE7.1 vc-relax crashes when using
large number of processors
Hello Krishnendu,
Thank you for the message
Yes, we can start a separate thread. I didn't realize that there could be such
a problem.
Actually, the reason that I use ibrav=0 for BCC W is that I want to put some
interstitials inside if the program works.
Best regards,
Xin
On 30/10/2022 05:35, KRISHNENDU MUKHERJEE wrote:
Dear Xin Jin,
Sorry that I have another matter to discuss. If you wish we may start a
separate thread on the subject I am eager to discuss. I have some concern about
your script. If you want to do calculation for BCC W you may need to use
ibrav=3. Note that for ibrav=3 the (primitive) lattice vectors are in the form:
ibrav=3 cubic I (bcc)
v1 = (a/2)(1,1,1), v2 = (a/2)(-1,1,1), v3 = (a/2)(-1,-1,1) which is inbuilt in
QE (so that you need not input CELL_PARAMETERS) and you only need to put an
atom in the position 0.00 0.00 0.00.
With those input QE determines the k_points for BCC Bravais Lattice.
You have input the atomic positions in terms of supercell made of BCC unit
cell. And you have put ibrav=0. With those input I am afraid most probably the
k_points generated would be that of a Simple Cubic structure.
What we can do is next week I would generate the k_points for BCC with a mesh
of 4 4 4 0 0 0 and post it. And you can see whether it is matching with the
k_points considered in your calculation and discuss further.
Thank you,
Best regards,
Krishnendu
------------------------------------------------------------------------------------------------------------------------------------------
Xin Jin wrote on 28/Oct/2022
Dear Quantum Espresso Forum,
I encountered a problem related to the parallel computing using QE7.1
for vc-relax.
I was trying to perform a vc-relax for a 3*3*3 BCC tungsten super cell.
The code works fine for non-parallel computing, also works fine for
parallel computing if the number of processors is smaller than 10.
However, if the number of processors is larger than 10, I will get
following MPI error:
/*** An error occurred in MPI_Comm_free//
//*** reported by process [3585895498,2]//
//*** on communicator MPI_COMM_WORLD//
//*** MPI_ERR_COMM: invalid communicator//
//*** MPI_ERRORS_ARE_FATAL (processes in this communicator will now abort,//
//*** and potentially your MPI job)/
For parallel computing, I am using /OpenMPI/3.1.4-gcccuda/. (In
addition, it seems that If I use OpenMPI V4, the simulation speed will
be much slower than that of V3.)
Another thing is that, if I decrease the size of the supper cell, for
example to 2*2*2, then there is no problem in the parallel computing
even if I use more than 30 processors.
Could you help me look at this problem, please?
The input for QE can be found below.
Thank you in advance!
Xin Jin
/&control//
//
// calculation='vc-relax' //
// restart_mode='from_scratch', //
// prefix='W_relax', //
// pseudo_dir="../../PP_files",//
// outdir='./'//
//
// ///
////
//
// &system//
// ibrav= 0, //
// celldm(1)=5.972,//
// nat= 54, //
// ntyp= 1,//
// ecutwfc = 50,//
// ecutrho = 500,//
// occupations='smearing', smearing='mp', degauss=0.06//
// ///
//
// &electrons//
// diagonalization='david',//
// conv_thr = 1.0d-8,//
// mixing_beta = 0.5,//
// ///
////
// &ions//
// ///
//
// &cell//
// press = 0.0,//
// ///
////
//ATOMIC_SPECIES//
// W 183.84 W.pbe-spn-kjpaw_psl.1.0.0.UPF//
////
//CELL_PARAMETERS {alat}//
// 3.0 0.0 0.0//
// 0.0 3.0 0.0//
// 0.0 0.0 3.0 //
////
//ATOMIC_POSITIONS {alat}//
//W 0.00000 0.00000 0.00000//
//W 0.50000 0.50000 0.50000//
//W 1.00000 0.00000 0.00000//
//W 1.50000 0.50000 0.50000//
//W 2.00000 0.00000 0.00000//
//W 2.50000 0.50000 0.50000//
//W 0.00000 1.00000 0.00000//
//W 0.50000 1.50000 0.50000//
//W 1.00000 1.00000 0.00000//
//W 1.50000 1.50000 0.50000//
//W 2.00000 1.00000 0.00000//
//W 2.50000 1.50000 0.50000//
//W 0.00000 2.00000 0.00000//
//W 0.50000 2.50000 0.50000//
//W 1.00000 2.00000 0.00000//
//W 1.50000 2.50000 0.50000//
//W 2.00000 2.00000 0.00000//
//W 2.50000 2.50000 0.50000//
//W 0.00000 0.00000 1.00000//
//W 0.50000 0.50000 1.50000//
//W 1.00000 0.00000 1.00000//
//W 1.50000 0.50000 1.50000//
//W 2.00000 0.00000 1.00000//
//W 2.50000 0.50000 1.50000//
//W 0.00000 1.00000 1.00000//
//W 0.50000 1.50000 1.50000//
//W 1.00000 1.00000 1.00000//
//W 1.50000 1.50000 1.50000//
//W 2.00000 1.00000 1.00000//
//W 2.50000 1.50000 1.50000//
//W 0.00000 2.00000 1.00000//
//W 0.50000 2.50000 1.50000//
//W 1.00000 2.00000 1.00000//
//W 1.50000 2.50000 1.50000//
//W 2.00000 2.00000 1.00000//
//W 2.50000 2.50000 1.50000//
//W 0.00000 0.00000 2.00000//
//W 0.50000 0.50000 2.50000//
//W 1.00000 0.00000 2.00000//
//W 1.50000 0.50000 2.50000//
//W 2.00000 0.00000 2.00000//
//W 2.50000 0.50000 2.50000//
//W 0.00000 1.00000 2.00000//
//W 0.50000 1.50000 2.50000//
//W 1.00000 1.00000 2.00000//
//W 1.50000 1.50000 2.50000//
//W 2.00000 1.00000 2.00000//
//W 2.50000 1.50000 2.50000//
//W 0.00000 2.00000 2.00000//
//W 0.50000 2.50000 2.50000//
//W 1.00000 2.00000 2.00000//
//W 1.50000 2.50000 2.50000//
//W 2.00000 2.00000 2.00000//
//W 2.50000 2.50000 2.50000//
//
//K_POINTS {automatic}//
//4 4 4 0 0 0//
/
-------------- next part --------------
An HTML attachment was scrubbed...
URL: [
http://lists.quantum-espresso.org/pipermail/users/attachments/20221028/87b8c648/attachment.html
|
<http://lists.quantum-espresso.org/pipermail/users/attachments/20221028/87b8c648/attachment.html>
]
_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
