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

[Michael Fechtelkord]

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

-- 
Dr. Michael Fechtelkord

Institut für Geologie, Mineralogie und Geophysik
Ruhr-Universität Bochum
Universitätsstr. 150
D-44780 Bochum

Phone: +49 (234) 32-24380
Fax:  +49 (234) 32-04380
Email: Michael.Fechtelkord at ruhr-uni-bochum.de
Web Page: https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/