[QE-users] Comparison of k_points for two different inputs of BCC structure
Xin Jin
xin.tlg.jin at outlook.com
Mon Oct 31 12:58:30 CET 2022
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" <xin.tlg.jin at outlook.com>
> *To: *users at lists.quantum-espresso.org
> *Cc: *"KRISHNENDU MUKHERJEE" <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:
>
>
> 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//
> /
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