Dear All, I've been trying to make some calculations in QE for the first time. I have an P orthorombic lattice of lattice constants, a = 10.3936 A b = 6.1977 A c = 4.9357 A
When I run the program, I get the error in celldm values, Error in routine iosys (1): invalid lattice parameters celldm or a My input is the following, where is the problem? It looks that the input is correct for me, but clearly is not. &control calculation='scf' restart_mode='from_scratch', disk_io='low' pseudo_dir='/home/upf_files', outdir='./' prefix='pnma.scf' tstress = .true. tprnfor = .true. / &system ibrav = 8 celldm(2) = 0.5963 celldm(3) = 0.4749 space_group = 62 nat= 6 ntyp= 4 ecutwfc = 20 nbnd = 112 occupations='tetrahedra' nspin = 1 / &electrons electron_maxstep = 100 conv_thr = 1.0D-6 diagonalization='david' mixing_beta = 0.7 / ATOMIC_SPECIES Na 22.98 Na.pz-spn-rrkjus_psl.0.2.UPF P 30.97376 P.pz-n-rrkjus_psl.0.1.UPF Fe 55.845 Fe.pz-spn-rrkjus_psl.0.2.1.UPF O 15.9994 O.pz-n-rrkjus_psl.0.1.UPF ATOMIC_POSITIONS (crystal) Na 0.0000 0.0000 0.0000 P 0.1078 0.7500 0.4420 Fe 0.2875 0.7500 0.9854 O 0.1114 0.7500 0.7544 O 0.4664 0.7500 0.1624 O 0.1753 0.9433 0.3102 K_POINTS (automatic) 2 4 5 0 0 0
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
