QE（Fe-Al）

2025 July 18

EA-vc became compatible with QE in version 1.4.2.

The files used here can be downloaded from CrySPY_utility/examples/qe_Fe-Al_EA-vc. This tutorial assumes calculations are performed on a computer cluster with a job scheduler using QE. The target system is a binary Fe-Al alloy, and calculations are performed assuming ferromagnetism.

Pre-calculation

In EA-vc, the per-atom energies of each elemental phase must be used as the reference in the end_point setting of cryspy.in, so they need to be calculated beforehand. There should be two directories inside the example.

Al-fcc
├── pwscf.in
└── job_cryspy

Fe-bcc
├── pwscf.in
└── job_cryspy

Input files (pwscf.in) and job scripts (job_cryspy) are provided, so edit them as needed to match your computing environment.

In the pwscf.in file, be sure to use the same cutoff and other values for the single-element calculations as you will use in the final calculations.

Run the jobs (replace the job submission command as appropriate for your environment).

cd Al_fcc
qsub job_cryspy
cd ../Fe_bcc
qsub job_cryspy
cd ..

After the calculations are finished, convert the energy per atom to eV units. In this case, since BCC and FCC unit cells each contain one atom, you can use the total energy value directly. Normally, divide the total energy by the number of atoms in the unit cell to obtain the per-atom energy.

cryspy.in

cryspy.in

[basic]
algo = EA-vc
calc_code = QE
nstage = 2
njob = 10
jobcmd = qsub
jobfile = job_cryspy

[structure]
atype =  Fe Al
ll_nat =  0  0
ul_nat =  8  8

[QE]
kppvol = 40 120
qe_infile = pwscf.in
qe_outfile = pwscf.out

[EA]
n_pop = 20
n_crsov = 5
n_perm = 2
n_strain = 2
n_rand = 2
n_add = 3
n_elim = 3
n_subs = 3
target = random
n_elite = 2
n_fittest = 10
slct_func = TNM
t_size = 2
maxgen_ea = 6
end_point = -3406.14117375  -91.25463006

[option]

for QE

Unlike VASP, support for variable-composition in QE is straightforward. For binary system searches, always prepare binary system inputs in ./calc_in, and for ternary systems, always prepare ternary system inputs. However, only nat needs to be changed, so CrySPY automatically rewrites it. When preparing, write nat with any appropriate number as shown below:

nat = 1

In ./work/xxx/, CrySPY automatically rewrites lines that start with nat (excluding leading whitespace) to:

    nat = (actual number of atoms)

calc_in/

job_cryspy

#!/bin/sh
#$ -cwd
#$ -V -S /bin/bash
####$ -V -S /bin/zsh
#$ -N FeAl_CrySPY_ID
#$ -pe smp 32


QEROOT=/usr/local/qe/q-e-qe-7.3.1/bin
mpirun -np $NSLOTS $QEROOT/pw.x -nk 4 < pwscf.in > pwscf.out


if [ -e "CRASH" ]; then
    sed -i -e '3 s/^.*$/skip/' stat_job
    exit 1
fi

pwscf.in

1_pwscf.in

&control
calculation = 'relax'
nstep = 40
pseudo_dir = '/usr/local/qe/gbrv/all_pbe_UPF_v1.5/'
outdir='./outdir/'
/


&system
ibrav = 0
nat = 1
ntyp = 2
ecutwfc = 40
ecutrho = 200

occupations = "smearing"
smearing    = "mp"
degauss     =  0.01

nspin = 2
starting_magnetization(1) = 0.4
starting_magnetization(2) = 0.0
/


&electrons
mixing_beta = 0.4
/

&ions
/

&cell
/

ATOMIC_SPECIES
Fe -1.0 fe_pbe_v1.5.uspp.F.UPF
Al -1.0 al_pbe_v1.uspp.F.UPF

2_pwscf.in

&control
calculation = 'vc-relax'
nstep = 200
pseudo_dir = '/usr/local/qe/gbrv/all_pbe_UPF_v1.5/'
outdir='./outdir/'
/


&system
ibrav = 0
nat = 1
ntyp = 2
ecutwfc = 40
ecutrho = 200

occupations = "smearing"
smearing    = "mp"
degauss     =  0.01

nspin = 2
starting_magnetization(1) = 0.4
starting_magnetization(2) = 0.0
/


&electrons
mixing_beta = 0.4
/

&ions
/

&cell
/

ATOMIC_SPECIES
Fe -1.0 fe_pbe_v1.5.uspp.F.UPF
Al -1.0 al_pbe_v1.uspp.F.UPF