Dear all, Using pw.x of qe-6.6 I have found the following error message:
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine offset_atom_wfc (1): wrong offset %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... The input file was the following: &CONTROL title='VSn11Ge12N32' calculation='scf' prefix = 'VGeSnN4' outdir = './tmp' etot_conv_thr = 1.0D-5 pseudo_dir = '/home/icp/jcconesa/espresso/sg15_oncv_upf_2020-02-06' / &SYSTEM space_group=155, rhombohedral=.TRUE. A=8.7018, B=8.7018, C=8.7018 cosAB=-0.0032742, cosAC=-0.0032742, cosBC=-0.0032742 nat=13, ntyp=4 occupations ='smearing', degauss= 0.003 starting_magnetization(1)=1 lda_plus_u = .TRUE. Hubbard_U(1)=0.01 ecutwfc=50.0 / &ELECTRONS diagonalization='david' electron_maxstep = 100 mixing_mode = 'plain' conv_thr = 1.0d-8 / ATOMIC_SPECIES V 50.9 V_ONCV_PBE_FR-1.0.upf Ge 72.6 Ge_ONCV_PBE_FR-1.0.upf Sn 118.7 Sn_ONCV_PBE_FR-1.1.upf N 14 N_ONCV_PBE_FR-1.0.upf ATOMIC_POSITIONS crystal_sg V 0.00000 0.00000 0.00000 Ge -0.75399 -0.99800 -0.74920 N -0.73084 -0.51728 -0.00123 N -0.01635 -0.01149 -0.23613 N -0.52047 -0.23372 -0.50080 N -0.22951 -0.73368 -0.74864 N -0.26226 -0.48504 -0.98625 Sn -0.12491 -0.62544 -0.12283 Ge 0.00000 -0.49511 -0.50489 Ge -0.50000 -0.75534 -0.24466 Sn -0.50000 -0.24993 -0.75007 N -0.76700 -0.76700 -0.76700 Sn -0.62767 -0.62767 -0.62767 K_POINTS automatic 10 10 10 0 0 0 Wich may be the reason? Thanks in advance, -- José C. Conesa Research Professor Instituto de Catálisis y Petroleoquímica, CSIC Marie Curie 2, Cantoblanco 28049 Madrid, Spain Tel. (+34)915854766 _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
