solid_dmft for QE gives no output for scf

[Vahid999]

I reported this to the Triqs Gitub forum (issue $975) and maybe it was the wrong place to report it. The following dmft_config.toml is used

`[general]
seedname = "Ca2N"
jobname = "triqs"
csc = true

eta = 0.5
n_iw = 100
n_tau = 5001

n_iter_dmft_first = 2
n_iter_dmft_per = 1
n_iter_dmft = 5

block_threshold = 1e-03

h_int_type = "density_density"
U = 6.46
J = 0.46
beta = 10
prec_mu = 0.1

sigma_mix = 1.0
g0_mix = 1.0
dc_type = 0
dc = true
dc_dmft = true
calc_energies = true

h5_save_freq = 1

store_solver = false
enforce_off_diag = false
h_int_basis = "qe"

[solver]
type = "hubbardI"
n_l = 15
measure_G_l = false
measure_density_matrix = true

[dft]
dft_code = "qe"
n_cores = 64
mpi_env = "openmpi"
projector_type = "w90"
dft_exec = "pw.x"
w90_tolerance = 1e-1`

My submission script on ComputeCanada is

`#!/bin/bash
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=64
#SBATCH --time=1:0:00
#SBATCH --mem=200G
#SBATCH --job-name=triqs

cd $SLURM_SUBMIT_DIR

module load quantumespresso/7.3.1 triqs/3.3.1

set path = './ref/'

mpirun solid_dmft > dmft.out `

The files Ca2N.scf.out and Ca2N.scf.err are created but empty.

The dmft.out file shows the following (plus all the settings):

solid_dmft: Running QE...
solid_dmft: Starting scf calculation...

Is this an error on my part or a bug?

Thanks,
Vahid

[phibeck]

Hi @Vahid999,

this is just due to the fact that we launch the QE run via a subprocess, which means that the output is written to file only after the process has finished. Once solid_dmft reports that the scf calculation has finished (it does this by moving on to bands/nscf calculation) you should see the output in Ca2N.scf.out.

If it takes a long time you can start with fewer k-points and check that the calculation works as intended, but in principle you will just have to wait for QE to finish.

Best,
Sophie