[QE-users] Comparison of k_points for two different inputs of BCC structure

KRISHNENDU MUKHERJEE krishnendu at nmlindia.org
Mon Nov 7 10:33:37 CET 2022


Hello Xin, 

Thank you for your reply. Sorry for the late reply from my side. Below is the k-points obtained from kpoints.x for Simple Cubic Bravais Lattice, for a 4 4 4 0 0 0 mesh, considering the 48 symmetries. Let’s call it Table 4. 

TABLE 4 
10 
1 0.0000000 0.0000000 0.0000000 1.00 
2 0.2500000 0.0000000 0.0000000 6.00 
3 0.5000000 0.0000000 0.0000000 3.00 
4 0.2500000 0.2500000 0.0000000 12.00 
5 0.5000000 0.2500000 0.0000000 12.00 
6 0.5000000 0.5000000 0.0000000 3.00 
7 0.2500000 0.2500000 0.2500000 8.00 
8 0.5000000 0.2500000 0.2500000 12.00 
9 0.5000000 0.5000000 0.2500000 6.00 
10 0.5000000 0.5000000 0.5000000 1.00 

If you multiply the weights of your k_points with 32 you will get the weights as in Table 4. I guess the k_points are different as your 
//CELL_PARAMETERS were given as {alat}// 
> // 3.0 0.0 0.0// 
> // 0.0 3.0 0.0// 
> // 0.0 0.0 3.0 // 

If you have your cell_parameters as 
1 0 0 
0 1 0 
0 0 1 
You would have got the values of k_points of Table 4. May be you have to add 1 to match the sign. 
So may be with your input script the energy calculations are done for the k_points of a Simple Cubic Bravais Lattice. However, I guess you may want the k_points for a BCC Bravais Lattice. 

Thanking you, 
Best regards, 
Krishnendu 



From: "xin tlg jin" <xin.tlg.jin at outlook.com> 
To: "KRISHNENDU MUKHERJEE" <krishnendu at nmlindia.org> 
Cc: users at lists.quantum-espresso.org 
Sent: Monday, October 31, 2022 5:28:30 PM 
Subject: Re: Comparison of k_points for two different inputs of BCC structure 

Hello Krishnendu, 

I saw there are k-points given by the output of pw.x: 

number of k points= 10 Methfessel-Paxton smearing, width (Ry)= 0.0600 
cart. coord. in units 2pi/alat 
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500 
k( 2) = ( 0.0000000 0.0000000 0.0833333), wk = 0.1875000 
k( 3) = ( 0.0000000 0.0000000 -0.1666667), wk = 0.0937500 
k( 4) = ( 0.0000000 0.0833333 0.0833333), wk = 0.3750000 
k( 5) = ( 0.0000000 0.0833333 -0.1666667), wk = 0.3750000 
k( 6) = ( 0.0000000 -0.1666667 -0.1666667), wk = 0.0937500 
k( 7) = ( 0.0833333 0.0833333 0.0833333), wk = 0.2500000 
k( 8) = ( 0.0833333 0.0833333 -0.1666667), wk = 0.3750000 
k( 9) = ( 0.0833333 -0.1666667 -0.1666667), wk = 0.1875000 
k( 10) = ( -0.1666667 -0.1666667 -0.1666667), wk = 0.0312500 



But I am not sure how to exactly compare to the k-points generated by you. 
However if you are interested, I think you can generate the list of k-points from my input. of My input is at the end of the email. 

Thank you. 

Best regards, 
Xin 

On 31/10/2022 12:24, KRISHNENDU MUKHERJEE wrote: 




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" [ mailto:xin.tlg.jin at outlook.com | <xin.tlg.jin at outlook.com> ] 
To: [ mailto:users at lists.quantum-espresso.org | users at lists.quantum-espresso.org ] 
Cc: "KRISHNENDU MUKHERJEE" [ mailto:krishnendu at nmlindia.org | <krishnendu at 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: 

BQ_BEGIN


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> ] 










BQ_END




-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20221107/4544baa6/attachment.html>


More information about the users mailing list