[Wien] errors NMR calculations

[Gavin Abo]

What version of WIEN2k did this occur in?

Perhaps the error

syntax error near unexpected token `makescratch_lapw'

is due to the x_lapw script in older WIEN2k versions (such as 13.1 and 
14.2) that used to use makescratch_lapw like for example coming during 
the running of "x lapw1 -nmr" seen in the post:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10975.html

FYI, the WIEN2k updates page [ 
http://susi.theochem.tuwien.ac.at/reg_user/updates/ ] shows that WIEN2k 
17.1 has fixes and improvements to x_nmr and SRC_nmr for nmr calculations.

On 9/16/2017 6:22 AM, halim said wrote:
>
>
> Dear Wien2k  users community,
>
>
> I am facing problem when running NM for semiconductor, I got these 
> errors for running and some lines are listed below:
>
>
> *x_nmr_lapw -mode in1*
>
>
> :WARNINIG  ATOM=   1  L= 2  HIGH OVERLAP between radial functions 0.85 
> setting new lo energy:  0.30
> :WARNINIG  ATOM=   1  L= 2  HIGH OVERLAP between radial functions 0.70 
> setting new lo energy:  0.80
> :WARNINIG  ATOM=   2  L= 0  HIGH OVERLAP between radial functions 0.99 
> setting new lo energy:  0.30
> :WARNINIG  ATOM=   2  L= 0  HIGH OVERLAP between radial functions 0.99 
> setting new lo energy:  0.80
> :WARNINIG  ATOM=   2  L= 0  HIGH OVERLAP between radial functions 0.98 
> setting new lo energy:  1.30
> :WARNINIG  ATOM=   2  L= 0  HIGH OVERLAP between radial functions 0.96 
> setting new lo energy:  1.80
> :WARNINIG  ATOM=   2  L= 0  HIGH OVERLAP between radial functions 0.95 
> setting new lo energy:  2.30
> :WARNINIG  ATOM=   2  L= 0  HIGH OVERLAP between radial functions 0.93 
> setting new lo energy:  2.80
> :WARNINIG  ATOM=   2  L= 0  HIGH OVERLAP between radial functions 0.90 
> setting new lo energy:  3.30
> :WARNINIG  ATOM=   2  L= 0  HIGH OVERLAP between radial functions 0.87 
> setting new lo energy:  3.80
> :WARNINIG  ATOM=   2  L= 0  HIGH OVERLAP between radial functions 0.84 
> setting new lo energy:  4.30
> :WARNINIG  ATOM=   2  L= 0  HIGH OVERLAP between radial functions 0.80 
> setting new lo energy:  4.80
> :WARNINIG  ATOM=   2  L= 0  HIGH OVERLAP between radial functions 0.76 
> setting new lo energy:  5.30
> :WARNINIG  ATOM=   2  L= 0  HIGH OVERLAP between radial functions 0.72 
> setting new lo energy:  5.80
> :WARNINIG  ATOM=   2  L= 0  HIGH OVERLAP between radial functions 0.67 
> setting new lo energy:  6.30
> :WARNINIG  ATOM=   2  L= 0  HIGH OVERLAP between radial functions 0.63 
> setting new lo energy:  6.80
>
>
> NUMBER OF RADIAL FUNCTIONS IN case.in1_nmr
> ATOM     L=0     L=1     L=2     L=3
>  1       9       9      10       9
>  2      10       9       9
>
>
> *x_nmr_lapw -p*
>
>
>
> gn/nmr_q0/./tmpsshc4w1: line 2: syntax error near unexpected token 
> `makescratch_lapw'
>
>
> gn/nmr_pqx/./tmpsshc4w12: line 2: syntax error near unexpected token 
> `makescratch_lapw'
>
> gn/nmr_mqz/./tmpsshc4w29: line 2: syntax error near unexpected token 
> `makescratch_lapw'
>
>
> gn/gn.xim_1
> Image              PC                Routine    Line        Source
> nmrc               0000000001510344  Unknown         Unknown  Unknown
> nmrc               00000000015361E0  Unknown         Unknown  Unknown
> nmrc               000000000049DAF5  sumpara_             38  sumpara.f
> nmrc               0000000000413DA9  MAIN__             35  nmr.f
> nmrc               0000000000400FEE  Unknown         Unknown  Unknown
> nmrc               00000000015BACC1  Unknown         Unknown  Unknown
> nmrc               0000000000400ED1  Unknown         Unknown  Unknown
>
> forrtl: severe (24): end-of-file during read, unit 54, file 
> /lustre/scratch/tmp/x_larefa
> /gan/gn/gn.current_int_x
> Image              PC                Routine    Line        Source
> nmrc               0000000001510344  Unknown         Unknown  Unknown
> nmrc               0000000001531F03  Unknown           Unknown  Unknown
> nmrc               00000000004411FB  read_current_int_          80 
>  read_current_tmp_.F
> nmrc               000000000045E2C3  integrate_current          34 
>  integrate_current_tm
> p_.F
> nmrc               0000000000413E8C  MAIN__               44  nmr.f
> nmrc               0000000000400FEE  Unknown           Unknown  Unknown
> nmrc               00000000015BACC1  Unknown           Unknown  Unknown
> nmrc               0000000000400ED1  Unknown           Unknown  Unknown
>
>
>
>
>
> I would be thankful for your suggestion and answer to solve the problem.
>
> Looking forward your answer.
>
> Halim Said
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