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I have been trying to calculate Lattice Thermal Conductivity on my system using QuantumEspresso. I used phonopy and phono3py.

I was successful to run these codes on Si system for practice. Now when I am trying to solve this on my material it is showing error.

Since I am doing it on my own and new to it, I think I don't know how to change parameters for calculations.

Please let me know which parameters I can change here (eg: conv_thr, mesh size, cutoff energy) and if I can take these parameters in non converged values since we are taking supercell in initial displacement calculation.

If there is any paper or written material on this, I would like to read it.

These are the errors I am getting in the step where I have to get output of the input of displacement positions. I have taken 2 2 2 supercell which is giving me 255 values and 4 4 4 supercell which is giving values as high as 1875. please let me know upto which supercell I can get my further correct calculations.

Following are the errors I am getting in the output file

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine cdiaghg (211):
     S matrix not positive definite
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

job aborted:
[ranks] message

[0] application aborted
aborting MPI_COMM_WORLD (comm=0x44000000), error 1, comm rank 0

[1-3] terminated

---- error analysis -----

[0] on DESKTOP-683NPIM
pw aborted the job. abort code 1

---- error analysis -----




error 2

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine c_bands (1):
     too many bands are not converged
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

job aborted:
[ranks] message

[0] terminated

[1] application aborted
aborting MPI_COMM_WORLD (comm=0x44000000), error 1, comm rank 1

[2] application aborted
aborting MPI_COMM_WORLD (comm=0x44000000), error 1, comm rank 2

[3] application aborted
aborting MPI_COMM_WORLD (comm=0x44000000), error 1, comm rank 3

---- error analysis -----

[1-3] on DESKTOP-683NPIM
pw aborted the job. abort code 1

---- error analysis -----

The command prompt errors-

MPI_ABORT was invoked on rank 3 in communicator MPI_COMM_WORLD
with errorcode 1.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.

Note: I also think this is also because of low RAM. What system requirements should be kept in mind?

For the geometry in header file

&control
    calculation='scf'
    tprnfor = .true.
    pseudo_dir = '.'
    outdir='outt'
/
&system
    ibrav = 0,
    nat = 24,
    ntyp = 3,
    occupations = 'smearing'
    smearing = 'gaussian'
    degauss = 0.01
    ecutwfc = 100
/
&electrons
    diagonalization = 'cg'  
    conv_thr = 1.0d-10,
    mixing_beta = 0.7d0,
/
K_POINTS {automatic}
2 2 2 1 1 1

My geometry optimization converged values for this material was at ecutoff=40, K_points=16*16*16. I also need to confirm if I can take here 2 2 2 1 1 1, at 161616 is the converged value and the computation will increase.

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  • $\begingroup$ It may help to see what you initial inputs are, along with the geometry of the system that is failing. $\endgroup$
    – Tyberius
    Nov 23 at 14:45

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