[Wien] [WIEN2k] forrtl IO error in x_nmr_lapw for Heavy metal structures (TlF3, HgF2)

[Peter Blaha]

Did you forget to run   x_nmr -mode in1 ???

The error is in lapw1, it cannot read the in1 file. All other errors re 
follow-up ...

One needs to inspect case.in1_nmr

Am 11.11.2023 um 17:28 schrieb Michael Fechtelkord via Wien:
> Hello all,
> 
> 
> I got a Fortran error during the lapw 1 / lapw2 subroutines in the 
> x_nmr_lapw script. The structures are simple (two atoms, most cubic 
> Fm-3m) but contain heavy metal atoms like Hg or Tl. I am interested in 
> the theoretical 19F Chemical shift to compare to the experimental.
> 
> The scf cycles converge after initialization (RMT reduce 0%, rkmax 7, 
> ecut -11, 1000 k points, pbe, cc 0.0001 ec 0.0001)
> 
> nmr initialization works fine with default parameters. K mesh was set to 
> 100 k points. The I/O error is listed as follows:
> 
> klist  ....  ready
> 
> nmr:  klists     .... done
> 
> cd ./nmr_q0  ...  x lapw1 -nmr        -scratch /scratch/WIEN2K/
>   forrtl: severe (59): list-directed I/O syntax error, unit 5, file 
> /home/nmr/WIEN2k/19F_shifts_fluorides/TlF3/nmr_q0/nmr_q0.in1
> Image              PC                Routine Line        Source
> lapw1              00000000004DD47E  Unknown Unknown  Unknown
> lapw1              00000000004DC95C  Unknown Unknown  Unknown
> lapw1              000000000042DEBC  find_nloat_ 15  find_nloat_tmp_.F
> lapw1              000000000045CF17  inilpw_ 256  inilpw.f
> lapw1              00000000004617D1  MAIN__ 48  lapw1_tmp_.F
> lapw1              0000000000405B4D  Unknown Unknown  Unknown
> libc-2.31.so       000014D053D9E24D  __libc_start_main Unknown  Unknown
> lapw1              0000000000405A7A  Unknown Unknown  Unknown
> 0.004u 0.004s 0:00.02 0.0%      0+0k 16+8io 1pf+0w
> error: command   /usr/local/WIEN2K/lapw1 lapw1.def   failed
> 
> ....
> 
> cd ./nmr_q0  ...  x lapw2  -fermi       -scratch /scratch/WIEN2K/
> forrtl: severe (24): end-of-file during read, unit 30, file 
> /home/nmr/WIEN2k/19F_shifts_fluorides/TlF3/nmr_q0/nmr_q0.energy
> Image              PC                Routine Line        Source
> lapw2              000000000050D0E6  Unknown Unknown  Unknown
> lapw2              0000000000443014  fermi_ 48  fermi_tmp_.F
> lapw2              0000000000496ED7  MAIN__ 416  lapw2_tmp_.F
> lapw2              0000000000404ACD  Unknown Unknown  Unknown
> libc-2.31.so       000014573490924D  __libc_start_main Unknown  Unknown
> lapw2              00000000004049FA  Unknown Unknown  Unknown
> 0.010u 0.007s 0:00.02 50.0%     0+0k 0+320io 1pf+0w
> error: command   /usr/local/WIEN2K/lapw2 lapw2.def   failed
> 
> ...
> 
> 
> lapw2  ....  ready
> 
> cd ./  ...  x lcore  -f TlF3
>   CORE  END
> 0.023u 0.003s 0:00.02 100.0%    0+0k 0+1592io 1pf+0w
> 
> lcore        ....  ready
> 
> 
>   EXECUTING:     /usr/local/WIEN2K/nmr -case TlF3 -mode current 
> -green         -scratch /scratch/WIEN2K/       -noco
> 
> forrtl: severe (24): end-of-file during read, unit 11, file 
> /scratch/WIEN2K/nmr_q0.vector
> Image              PC                Routine Line        Source
> nmr                0000000000544843  Unknown Unknown  Unknown
> nmr                000000000041BA19  read_vector0_ 21  read_vector_tmp_.F
> nmr                0000000000467106  make_current_ 35  make_current_tmp_.F
> nmr                000000000041B706  MAIN__ 28  nmr.f
> nmr                000000000040468D  Unknown Unknown  Unknown
> libc-2.31.so       0000146A73B0924D  __libc_start_main Unknown  Unknown
> nmr                00000000004045BA  Unknown Unknown  Unknown
> 
> stop error
> 
> I don't know if the nmr routine has problems to handle the heavy atoms 
> or I just did something wrong. Calculations with lighter atoms work well 
> (AlF3, KAlF4, Na2AlF6 etc.)
> 
> 
> Best regards,
> 
> Michael Fechtelkord
> 

-- 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.blaha at tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
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