STOP 3 means convergence not achieved in structural optimization: !! * 0: completed successfully !! * 1: an error has occurred (value returned by the errore() routine) !! * 2: scf convergence error !! * 3: ion convergence error !! * 255: exit due to user request, or signal trapped, !! or time > max_seconds
(in the header of run_pwscf.f90) On Tue, Mar 6, 2018 at 9:45 AM, Lorenzo Paulatto <[email protected]> wrote: > On 06/03/18 08:17, tahsin özer wrote: > >> >> Note: The following floating-point exceptions are signalling: >> IEEE_UNDERFLOW_FLAG IEEE_DENORMAL >> STOP 3 >> " error. >> > > > Dear Tahsin, > the floating-point underflow is not an error, although getting it > indicates that you did not compile the code with much optimization. > > The STOP 3 message is just the very end of the output (hint there are more > than 3 ways for the code to fail). If you want some useful help you would > have better provide the entire output, because rerunning your input file > would take some time. > > kind regards > > > p.s. you also have an inconsistent choice of ecutrho, as you are using > norm-conserving pseudopotentials this parameter is typically not required, > but this is not the cause of the error. > > > > >> >> I will be grateful to you if you can kindly guide us regarding these >> matters. >> >> Thanking you, >> Yours sincerely, >> Tahsin >> >> ****************input file****************************************** >> &CONTROL >> calculation = 'vc-relax', >> prefix = 'Para_SbSI', >> pseudo_dir = './', >> outdir = './', >> tstress = .true., >> tprnfor = .true., >> / >> >> &SYSTEM >> ibrav = 8, !8 Orthorhombic, >> celldm(1) = 16.09471257417136,!A=8.517A=16.09471257417136Bohr B=10.111 >> C=4.094 >> celldm(2) = 1.18715510156158,!b/a >> celldm(3) = 0.48068568744863,!c/a >> nat = 12, >> ntyp = 3, >> ecutwfc = 70, >> ecutrho = 700, >> occupations='smearing', >> smearing='gaussian', >> degauss=0.04, >> / >> >> &ELECTRONS >> mixing_beta = 0.2, >> / >> >> &ions / >> &cell cell_factor=2.3/ >> >> ATOMIC_SPECIES >> Sb 121.76 Sb.pbe-hgh.UPF >> S 32.065 S.pbe-hgh.UPF >> I 126.90447 I.pbe-hgh.UPF >> >> ATOMIC_POSITIONS (crystal) >> Sb 0.119000 0.250000 0.124000 >> Sb 0.381000 0.750000 0.624000 >> Sb 0.881000 0.750000 0.876000 >> Sb 0.619000 0.250000 0.376000 >> S 0.840000 0.250000 0.050000 >> S 0.660000 0.750000 0.550000 >> S 0.160000 0.750000 0.950000 >> S 0.340000 0.250000 0.450000 >> I 0.508000 0.250000 0.828000 >> I 0.992000 0.750000 0.328000 >> I 0.492000 0.750000 0.172000 >> I 0.008000 0.250000 0.672000 >> K_POINTS (automatic) >> 4 3 8 1 1 1 >> >> >> >> >> _______________________________________________ >> users mailing list >> [email protected] >> https://lists.quantum-espresso.org/mailman/listinfo/users >> >> > -- > Lorenzo Paulatto - Paris > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users > -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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