mretegan
commented
10 months ago I forgot to mention that I using version 3.1.0 of OCEAN.
Open mretegan opened 10 months ago
mretegan
commented
10 months ago I forgot to mention that I using version 3.1.0 of OCEAN.
jtv3
commented
10 months ago For the DFT stage and an XAS calculation, OCEAN runs up to 3 QE runs. The first is the SCF run, which uses the input file DFT/scf.in and makes the output file DFT/scf.out, and this seems to have run correctly. The second and third are NSCF runs at set k-point grids for the screening calculation and the BSE final states. In the case of the STO example these are merged because they have the same k-point grid ("Condensing two runs"). The NSCF runs are carried out in sub-directories of DFT named by their k-point grid and k-offset, in this case k2_2_2q0.125000_0.250000_0.375000. (The k-offset is because the calculations converge faster if you move away from the Gamma point.)
From the output you provided, the last thing OCEAN tried to do was this NSCF run "srun /cvmfs/hpc.esrf.fr/software/packages/ubuntu20.04/x86_64/ocean/3.1.0/ocean/bin/pw.x -npool 1 -inp nscf.in > nscf.out 2>&1". If you go into the directory DFT/k2_2_2q0.125000_0.250000_0.375000 you should be able to look at the QE output file nscf.out and see what error was reported.
mretegan
commented
10 months ago Thank you for your help. Indeed, there is an issue with convergence. You can find an archive with all files here https://cloud.esrf.fr/s/Syffb6DRz5kRqYy. Do you see any obvious issues?
PseudoPot. # 3 for O read from file:
/home/esrf/retegan/Code/ocean/tests/STO/Common/psp/08-o.lda.fhi.UPF
MD5 check sum: c35f640a64c00feec7ce3b63cda5293b
Pseudo is Norm-conserving, Zval = 6.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 473 points, 3 beta functions with:
l(1) = 0
l(2) = 1
l(3) = 3
atomic species valence mass pseudopotential
Sr 2.00 87.62000 Sr( 1.00)
Ti 12.00 47.86700 Ti( 1.00)
O 6.00 15.99940 O ( 1.00)
No symmetry found
Cartesian axes
site n. atom positions (alat units)
1 Sr tau( 1) = ( 0.0203729 0.0203729 0.0306604 )
2 Ti tau( 2) = ( 0.5185862 0.5185862 0.5286659 )
3 O tau( 3) = ( -0.0113162 0.4907822 0.4907486 )
4 O tau( 4) = ( 0.4907822 -0.0113162 0.4907486 )
5 O tau( 5) = ( 0.4915749 0.4915749 -0.0168630 )
number of k points= 8
cart. coord. in units 2pi/alat
k( 1) = ( 0.0625000 0.1250000 0.1857824), wk = 0.2500000
k( 2) = ( 0.0625000 0.1250000 0.6812020), wk = 0.2500000
k( 3) = ( 0.0625000 0.6250000 0.1857824), wk = 0.2500000
k( 4) = ( 0.0625000 0.6250000 0.6812020), wk = 0.2500000
k( 5) = ( 0.5625000 0.1250000 0.1857824), wk = 0.2500000
k( 6) = ( 0.5625000 0.1250000 0.6812020), wk = 0.2500000
k( 7) = ( 0.5625000 0.6250000 0.1857824), wk = 0.2500000
k( 8) = ( 0.5625000 0.6250000 0.6812020), wk = 0.2500000
Dense grid: 58917 G-vectors FFT dimensions: ( 50, 50, 50)
Estimated max dynamical RAM per process > 31.49 MB
Estimated total dynamical RAM > 314.93 MB
The potential is recalculated from file :
Out/system.save/charge-density.dat
Starting wfc are 73 randomized atomic wfcs + 27 random wfc
Band Structure Calculation
Davidson diagonalization with overlap
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine c_bands (1):
too many bands are not converged
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 1 in communicator MPI_COMM_WORLDProbably the quickest fix is to change the diagonalization that QE is using. Since you are using QE < 6.5, that'll need to be 'cg'. You can add the following two lines to your input file and see if that fixes it: dft.screen.diagonalization cg dft.bse.diagonalization cg
I have a few (and different) issues when running the examples that come with the code. For example, in the case of the STO example, I get the following error:
Do you require a specific version of Quantum ESPRESSO (I am using version 6.2.0)?