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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