[Wien] errors NMR calculations

[halim said]

 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_nmrATOM     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_1Image              PC                Routine            Line        Source             nmrc               0000000001510344  Unknown               Unknown  Unknownnmrc               00000000015361E0  Unknown               Unknown  Unknownnmrc               000000000049DAF5  sumpara_                   38  sumpara.fnmrc               0000000000413DA9  MAIN__                     35  nmr.fnmrc               0000000000400FEE  Unknown               Unknown  Unknownnmrc               00000000015BACC1  Unknown               Unknown  Unknownnmrc               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_xImage              PC                Routine            Line        Source             nmrc               0000000001510344  Unknown               Unknown  Unknownnmrc               0000000001531F03  Unknown               Unknown  Unknownnmrc               00000000004411FB  read_current_int_          80  read_current_tmp_.Fnmrc               000000000045E2C3  integrate_current          34  integrate_current_tmp_.Fnmrc               0000000000413E8C  MAIN__                     44  nmr.fnmrc               0000000000400FEE  Unknown               Unknown  Unknownnmrc               00000000015BACC1  Unknown               Unknown  Unknownnmrc               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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