Dear Q-E users I am newbie to hybrid pseudopotential calculations. While running the calculations for my system, I always struck with this error. after searing the pwsf-archives, I came to know that the *nqx1 =* variable needs to changed. However I have tried some combinations, but every time come up with the same error. I am using Q-E 5.0.2. Can anyone help me how can I get rid of this problem.
*Error in routine electrons (1):* * dexx is negative! Check that exxdiv_treatment is appropriate for the system.* the Input file was like this *-- &CONTROL* * title = 'ANATASE' ,* * calculation = 'vc-relax' ,* * restart_mode = 'from_scratch' ,* * outdir = '/users/saqlain' ,* * wfcdir = '/users/saqlain' ,* * pseudo_dir = '/home/saqlain/psp' ,* * prefix = 'pbe0' ,* * /* * &SYSTEM* * ibrav = 0,* * celldm(1) = 1.8897265,* * nat = 5,* * ntyp = 3,* * ecutwfc = 40 ,* * input_dft = "PBE0" ,* * occupations = 'smearing' ,* * degauss = 0.001 ,* * smearing = 'marzari-vanderbilt' ,* * ecutfock = 25 ,* * nqx1 = 3 ,* * nqx2 = 3 ,* * nqx3 = 3 ,* * /* * &ELECTRONS* * /* * &IONS* * /* * &CELL* * /* *CELL_PARAMETERS cubic * * 6.382434987 0.000000000 0.000000000 * * 0.000000000 6.382434987 0.000000000 * * 0.000000000 0.000000000 6.382434987 * *ATOMIC_SPECIES* * Cs 132.90000 Cs.pbe-sp-hgh.UPF* * I 126.90000 I.pbe-hgh.UPF * * Pb 207.20000 Pb.pbe-hgh.UPF* *ATOMIC_POSITIONS crystal* *:* *:* *K_POINTS automatic * * 3 3 3 1 1 1 * Best Regards *Muhammad Adnan SaqlainPh.D student, UFJF, Brazil*
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