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<div>Dear Peter and Wien2k users, </div>
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<div>I think it is much more fruitful to get help from you. </div>
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<div>I have always been observing interesting issues with "runsp_lapw –so –orb" (or "runsp_<span style="font-style: italic">c_</span>lapw –so –orb") on my Mac OSX machine. </div>
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<div>If I define the scratch as something like --- </div>
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<div>[] jxzhu% echo $SCRATCH</div>
<div>/Volumes/Macintosh_HD2/scratch/wien2k_scratch </div>
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<div>By running wien2k with the above mentioned mode, I get the error</div>
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<div>[] jxzhu% runsp_lapw -so -orb -cc 0.001 -NI -i 1 </div>
<div> LAPW0 END</div>
<div> ORB END</div>
<div> ORB END</div>
<div> LAPW1 END</div>
<div> LAPW1 END</div>
<div>LAPWSO END</div>
<div>forrtl: severe (59): list-directed I/O syntax error, unit 30, file /Users/jxzhu/nfcc/nfcc.energysoup</div>
<div>Image PC Routine Line Source </div>
<div>lapw2c 00000001001274AC Unknown Unknown Unknown</div>
<div>lapw2c 0000000100125FD4 Unknown Unknown Unknown</div>
<div>lapw2c 00000001000F852E Unknown Unknown Unknown</div>
<div>lapw2c 00000001000AF83A Unknown Unknown Unknown</div>
<div>lapw2c 00000001000AF009 Unknown Unknown Unknown</div>
<div>lapw2c 00000001000DA81E Unknown Unknown Unknown</div>
<div>lapw2c 000000010003AF56 _fermi_tetra_ 516 fermi_tmp_.F</div>
<div>lapw2c 000000010003A476 _fermi_ 111 fermi_tmp_.F</div>
<div>lapw2c 000000010006E463 _MAIN__ 278 lapw2_tmp_.F</div>
<div>lapw2c 000000010000108C Unknown Unknown Unknown</div>
<div>lapw2c 0000000100001024 Unknown Unknown Unknown</div>
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<div>> stop error</div>
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<div>The problem is that the "x lapwso –up –orb" does not generate eigenvalues properly. </div>
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<div>However, if I specify the scratch as something below (or with the absolute path being not greater than 22 characters in length) </div>
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<div>[] jxzhu% echo $SCRATCH</div>
<div>/Users/jxzhu/scratch </div>
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<div>By running wien2k with the above mentioned mode, no error appears </div>
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<div>[] jxzhu% runsp_lapw -so -orb -cc 0.001 -NI -i 1</div>
<div> LAPW0 END</div>
<div> ORB END</div>
<div> ORB END</div>
<div> LAPW1 END</div>
<div> LAPW1 END</div>
<div>LAPWSO END</div>
<div> LAPW2 END</div>
<div> LAPW2 END</div>
<div>LAPWDM END</div>
<div> CORE END</div>
<div> CORE END</div>
<div> MIXER END</div>
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<div>> charge in SCF NOT CONVERGED</div>
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<div>If I look into the file nfcc.energysoup, I see the command "x lapwso –up –orb" does generate eigenvalues properly.</div>
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<div>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. </div>
<div>In addition, on the same Mac OSX machine, the running modes like "runsp_lapw –so" and "runsp_lapw –orb" simply work fine. </div>
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<div>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). </div>
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<div>Sincerely yours, </div>
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<div>Jianxin</div>
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