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.bl...@tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at
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