[Wien] Installation on Intel Mac

[Stefaan Cottenier]

Nice description!

Your item 5 is just a typo: it should be "x -h" instead of "x - h"

Issue 1 is probably not related to your errors.

For 2-4: what happens if you make a new clean directory with just the 
struct file and then give (in this sequence) the following commands:

echo $WIENROOT
which x_lapw
which x
x nn
x sgroup
instgen
x lstart

Stefaan




Ashley Harvey wrote:

>Dear Wien users,
>
>I am having some complications with the installation/running of  
>Wien2K version 7.2 on my Intel MacBook Pro, with up-to-date Intel  
>compilers and MKL:
>
>(1) I ran the script siteconfig_lapw, kindly modified by our  
>department's computer manager to work with my system (file a bit too  
>big to attach).  There are no errors upon compilation, but the  
>following warning occurs, and I am wondering if it is a problem:
>
>  warning suggest use of -bind_at_load, as lazy binding may result in  
>errors or different symbols being used
>
>
>(2) When I start up w2web, with the intention to work the TiC example  
>to make sure everything is OK, in StructGen, after I enter the basic  
>information (e.g. space group, parameters), click on Save and then  
>proceed to set automatically RMT and continue editing, no RMTs are  
>actually generated - the value remains blank.  So, I stopped here  
>with w2web.
>
>
>(3) If I then go to the command line (X11 xterm on the Mac), and  
>start init_lapw with setrmt, I am able to enter a value for the %  
>reduction, but when it proceeds to nn, this message comes up:
>
>matl-hci-d185:~/TiC/ asharvey$ init_lapw
>next is setrmt
>Automatic determination of RMTs. Please specify the desired RMT  
>reduction
>compared to almost touching spheres.
>Typically, for a single calculation just hit enter, for force  
>minimization
>use 1-5; for volume effects you may need even larger reductions.
>Enter reduction in %
>2
>
>Unrecognized option: nn
>use: X [:<display>] [option]
>
>[followed by a long list of options, and then:]
>
>atom  Z   RMT-max   RMT
>1  22.0  2.11   2.11
>2   6.0  1.87   1.87
>Do you want to accept these radii; discard them; or rerun setRmt (a/d/ 
>r):
>a
> >   nn  (08:43:55)   please specify nn-bondlength factor: (usually=2)
>2
>DSTMAX:   20.0000000000000
>NAMED ATOM: Ti2.15    Z changed to IATNR+999 to determine equivalency
>NAMED ATOM: C1.91     Z changed to IATNR+999 to determine equivalency
>
>     ATOM  1  Ti2.15     ATOM  2  C1.91
>RMT(  1)=2.11000 AND RMT(  2)=1.87000
>SUMS TO 3.98000  LT.  NN-DIST= 4.08937
>
>     ATOM  2  C1.91      ATOM  1  Ti2.15
>RMT(  2)=1.87000 AND RMT(  1)=2.11000
>SUMS TO 3.98000  LT.  NN-DIST= 4.08937
>NN ENDS
>0.005u 0.006s 0:03.16 0.0%      0+0k 1+1io 0pf+0w
>-----> check in  TiC.outputnn  for overlapping spheres,
>        coordination and nearest neighbor distances
>-----> continue with sgroup or edit the TiC.struct file (c/e)
>c
> >   sgroup      (08:44:58) Error lat==CUBIC in det_pgrp()
>Error lat==CUBIC in det_pgrp()
>diff: TiC.outputsgroup: No such file or directory
>diff: TiC.outputsgroup1: No such file or directory
>Error lat==CUBIC in det_pgrp()
>0.000u 0.001s 0:00.00 0.0%      0+0k 0+0io 0pf+0w
>error: command   /Applications/Wien2K/sgroup -wi TiC.struct -wo  
>TiC.struct_sgroup  -set-TOL=0.00001   failed
>
>And then the program stops.
>
>
>(4) I then proceeded to make a new directory, containing just the  
>TiC_2.struct file as generated by StructGen, and through the command  
>line run instgen_lapw.  This seems to work fine.  Then, using  
>setrmt_lapw:
>
>matl-hci-d185:~/TiC/TiC_2 asharvey$ setrmt_lapw TiC_2 -r 0
>Unrecognized option: nn
>use: X [:<display>] [option]
>
>[long list of possible options]
>
>readline() on closed filehandle NN at /Applications/Wien2K/ 
>setrmt_lapw line 25.
>readline() on closed filehandle NN at /Applications/Wien2K/ 
>setrmt_lapw line 36.
>atom  Z   RMT-max   RMT
>Use of uninitialized value in sprintf at /Applications/Wien2K/ 
>setrmt_lapw line 115, <STRUC> line 7.
>Use of uninitialized value in sprintf at /Applications/Wien2K/ 
>setrmt_lapw line 115, <STRUC> line 13.
>
>And it all stops.
>
>(5) Finally, in the command line, typing x - h yields:
>
>matl-hci-d185:/Applications/Wien2K asharvey$ x - h
>Unrecognized option: -
>use: X [:<display>] [option]
>
>[followed by a large list of possible options]
>
>But, typing x_lapw -h works fine.
>
>
>I cannot figure out what's going on.  Did something go wrong in the  
>installation?
>Sorry if these are simple questions:  Your help is greatly appreciated.
>
>Ashley
>
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>Wien at zeus.theochem.tuwien.ac.at
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>
>  
>


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