[Wien] error while calculating DOS

[Peter Blaha]

You did not add the   -p switch  to   x lapw2 -so -qtl -up -p

Am 10.05.2012 04:40, schrieb Madhav Ghimire:
> Dear Wien2k users,
>       I am performing AFM calculations using the spin-polarized method (without using the symmetry operation) and the scf cycles converge without error. Now after saving the scf
> file, when I initiated with the DOS calculations in parallel mode, I got following error given below.
>
> forrtl: severe (24): end-of-file during read, unit 30, file /data1/ghimire123/Calculation_wien2k/naiou/naiozzx/naiozzx.energysoup
> Image              PC                Routine            Line        Source
> lapw2c             0000000000533041  Unknown               Unknown  Unknown
> lapw2c             0000000000532015  Unknown               Unknown  Unknown
> lapw2c             00000000004DDCEA  Unknown               Unknown  Unknown
> lapw2c             0000000000499535  Unknown               Unknown  Unknown
> lapw2c             0000000000498D2A  Unknown               Unknown  Unknown
> lapw2c             00000000004B9B6E  Unknown               Unknown  Unknown
> lapw2c             000000000043D4BE  fermi_                     43  fermi_tmp_.F
> lapw2c             0000000000472523  MAIN__                    278  lapw2_tmp_.F
> lapw2c             0000000000403E2C  Unknown               Unknown  Unknown
> libc.so.6          00002AFDB116F184  Unknown               Unknown  Unknown
> lapw2c             0000000000403D59  Unknown               Unknown  Unknown
> (standard_in) 1: parse error
> (standard_in) 1: parse error
> (standard_in) 1: parse error
> (standard_in) 1: parse error
> (standard_in) 1: parse error
> (standard_in) 1: parse error
> (standard_in) 1: parse error
> (standard_in) 1: parse error
> forrtl: severe (24): end-of-file during read, unit 30, file /data1/ghimire123/Calculation_wien2k/naiou/naiozzx/naiozzx.energysodn
> Image              PC                Routine            Line        Source
> lapw2c             0000000000533041  Unknown               Unknown  Unknown
> lapw2c             0000000000532015  Unknown               Unknown  Unknown
> lapw2c             00000000004DDCEA  Unknown               Unknown  Unknown
> lapw2c             0000000000499535  Unknown               Unknown  Unknown
> lapw2c             0000000000498D2A  Unknown               Unknown  Unknown
> lapw2c             00000000004B9B6E  Unknown               Unknown  Unknown
> lapw2c             000000000043D4BE  fermi_                     43  fermi_tmp_.F
> lapw2c             0000000000472523  MAIN__                    278  lapw2_tmp_.F
> lapw2c             0000000000403E2C  Unknown               Unknown  Unknown
> libc.so.6          00002B6FD973A184  Unknown               Unknown  Unknown
> lapw2c             0000000000403D59  Unknown               Unknown  Unknown
> (standard_in) 1: parse error
> (standard_in) 1: parse error
> (standard_in) 1: parse error
> (standard_in) 1: parse error
> (standard_in) 1: parse error
> (standard_in) 1: parse error
> (standard_in) 1: parse error
> (standard_in) 1: parse error
> forrtl: severe (24): end-of-file during read, unit 4, file /data1/ghimire123/Calculation_wien2k/naiou/naiozzx/naiozzx.qtlup
> Image              PC                Routine            Line        Source
> tetra              00000000004A40D1  Unknown               Unknown  Unknown
> tetra              00000000004A30A5  Unknown               Unknown  Unknown
> tetra              000000000045676A  Unknown               Unknown  Unknown
> tetra              000000000041C165  Unknown               Unknown  Unknown
> tetra              000000000041B95A  Unknown               Unknown  Unknown
> tetra              00000000004354CE  Unknown               Unknown  Unknown
> tetra              00000000004064A6  MAIN__                    158  tetra.f
>                                                                        1,1           Top
> I am wondering how these error occurs as for FM I did not get such errors. I observed the files like *case.energysodn and case.energysoup* are empty when rest of their daughther
> files ( I mean case.energysodn_1 to ...dn_52 or case.energysoup_1 to ...up_52) are filled with datas. In the meantime, case.qtlup and qtldn are also empty.
> May I request your kind attention to sort out this problem.
>
> Thanks in advance
> M. P. Ghimire
> NIMS
>
>
>
>
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> Wien at zeus.theochem.tuwien.ac.at
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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