[Wien] Installation on Intel Mac

[Ashley Harvey]

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