Dear Users, I am trying to recreate the phase transition of Fe4N P2/m at 10GPa. I am trying to run the following .in file to get the new atomic positions:
&CONTROL calculation = 'relax' etot_conv_thr = 5.0000000000d-05 forc_conv_thr = 1.0000000000d-04 outdir = './out/' pseudo_dir = './pseudo/' tprnfor = .true. tstress = .true. verbosity = 'high' / &SYSTEM degauss = 1.4699723600d-02 ecutrho = 600 ecutwfc = 100 ibrav = 0 nat = 7 nspin = 2 ntyp = 2 occupations = 'smearing' smearing = 'cold' starting_magnetization(1) = 3.1250000000d-01 starting_magnetization(2) = 1.0000000000d-01 / &ELECTRONS conv_thr = 1.0000000000d-09 electron_maxstep = 80 mixing_beta = 4.0000000000d-01 / &IONS ion_dynamics='bfgs', / ATOMIC_SPECIES Fe 55.845 Fe.pbe-spn-kjpaw_psl.0.2.1.UPF N 14.0067 N.pbe-n-radius_5.UPF ATOMIC_POSITIONS crystal Fe 0.5000000000 0.5000000000 0.0000000000 Fe 0.7294000000 0.0000000000 0.7293000000 Fe 0.7640500000 0.0000000000 0.2358700000 Fe 0.0000000000 0.5000000000 0.0000000000 Fe 0.0000000000 0.5000000000 0.5000000000 Fe 0.5000000000 0.5000000000 0.5000000000 N 0.7489400000 0.5000000000 0.7489300000 K_POINTS automatic 9 9 9 0 0 0 CELL_PARAMETERS angstrom 5.2478000000 0.0000000000 0.0000000000 0.0000000000 3.7198000000 0.0000000000 0.0000000000 0.0000000000 5.2478000000 I got this information from the following paper: Spontaneous magnetization-induced phonons stability in c0-Fe4N crystalline alloys and high-pressure new phase However, my process is killed before starting self consistancy iterations. How can I solve this issue? The original structure at 0GPa was calculated and optimized by the following scf calculation: &CONTROL calculation = 'scf' etot_conv_thr = 5.0000000000d-05 forc_conv_thr = 1.0000000000d-04 outdir = './out/' prefix = 'aiida' pseudo_dir = './pseudo/' tprnfor = .true. tstress = .true. verbosity = 'high' / &SYSTEM degauss = 1.4699723600d-02 ecutrho = 600 ecutwfc = 100 ibrav = 0 nat = 5 nosym = .false. nspin = 2 ntyp = 2 occupations = 'smearing' smearing = 'cold' starting_magnetization(1) = 3.1250000000d-01 starting_magnetization(2) = 1.0000000000d-01 / &ELECTRONS conv_thr = 1.0000000000d-09 electron_maxstep = 80 mixing_beta = 4.0000000000d-01 / ATOMIC_SPECIES Fe 55.845 Fe.pbe-spn-kjpaw_psl.0.2.1.UPF N 14.0067 N.pbe-n-radius_5.UPF ATOMIC_POSITIONS crystal Fe 0.0000000000 0.5000000000 0.5000000000 Fe 0.5000000000 0.5000000000 0.0000000000 Fe 0.5000000000 0.0000000000 0.5000000000 Fe 0.0000000000 0.0000000000 0.0000000000 N 0.5000000000 0.5000000000 0.5000000000 K_POINTS automatic 9 9 9 0 0 0 CELL_PARAMETERS angstrom 3.7727505860 0.0000000000 0.0000000000 0.0000000000 3.7727505860 0.0000000000 0.0000000000 0.0000000000 3.7727505860 Best wishes, *Shahar Zuri | PhD student* *Lifshitz research group* Technion institute of technology Schulich chemistry faculty, Solid-State institute, Hellen-Diller quantum center M +972-52-2769169 | shaharz...@gmail.com, shaharz...@campus.technion.ac.il
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