[Wien] Some interesting observation with "runsp_lapw -so -orb" on Mac OSX

[Zhu, Jianxin]

Dear Peter and Wien2k users,

I think it is much more fruitful to get help from you.

I have always been observing interesting issues with "runsp_lapw –so –orb" (or "runsp_c_lapw –so –orb") on my Mac OSX machine.

If I define the scratch as something like ---

[] jxzhu%  echo $SCRATCH
/Volumes/Macintosh_HD2/scratch/wien2k_scratch

By running wien2k with the above mentioned mode, I get the error


[] jxzhu% runsp_lapw -so -orb -cc 0.001 -NI -i 1
 LAPW0 END
 ORB   END
 ORB   END
 LAPW1 END
 LAPW1 END
LAPWSO END
forrtl: severe (59): list-directed I/O syntax error, unit 30, file /Users/jxzhu/nfcc/nfcc.energysoup
Image              PC                Routine            Line        Source
lapw2c             00000001001274AC  Unknown               Unknown  Unknown
lapw2c             0000000100125FD4  Unknown               Unknown  Unknown
lapw2c             00000001000F852E  Unknown               Unknown  Unknown
lapw2c             00000001000AF83A  Unknown               Unknown  Unknown
lapw2c             00000001000AF009  Unknown               Unknown  Unknown
lapw2c             00000001000DA81E  Unknown               Unknown  Unknown
lapw2c             000000010003AF56  _fermi_tetra_             516  fermi_tmp_.F
lapw2c             000000010003A476  _fermi_                   111  fermi_tmp_.F
lapw2c             000000010006E463  _MAIN__                   278  lapw2_tmp_.F
lapw2c             000000010000108C  Unknown               Unknown  Unknown
lapw2c             0000000100001024  Unknown               Unknown  Unknown

>   stop error


The problem is that the "x lapwso –up –orb" does not generate eigenvalues properly.

However, if I specify the scratch as something below (or with the absolute path being not greater than 22 characters in length)

[] jxzhu% echo $SCRATCH
/Users/jxzhu/scratch

By running wien2k with the above mentioned mode, no error appears

[] jxzhu% runsp_lapw -so -orb -cc 0.001 -NI -i 1
 LAPW0 END
 ORB   END
 ORB   END
 LAPW1 END
 LAPW1 END
LAPWSO END
 LAPW2 END
 LAPW2 END
LAPWDM END
 CORE  END
 CORE  END
 MIXER END

>   charge in SCF NOT CONVERGED

If I look into the file nfcc.energysoup, I see the command "x lapwso –up –orb" does generate eigenvalues properly.

This kind of issues only happen on Mac OSX machines (I am using 10.6.8, and the wien2k is compiled with Intel 11.1/089)  but not on linux machines.
In addition, on the same Mac OSX machine, the running modes like "runsp_lapw –so" and "runsp_lapw –orb" simply work fine.

I very much appreciate if you can help reproduce this on your Mac OSX machines and share your experience on how to fix it (if it is true).

Sincerely yours,

Jianxin


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