I do not have a Mac, so cannot test it. But: does the $SCRATCH directory exist ?
what gives: ls -alsrp $SCRATCH do you see the vectorup/dn file generated by lapw1 ? cat uplapw1.def cat lapwso.def Are the definitions correct ? Do you see the correct path in these def files for the vector files ? Or is a "/" missing ??? Maybe the Mac-filesystem does not allow for a path of arbitrary lenght (similar as upper/lower case problems ....) ? Eventually, set the SCRATCH variable to /Volumes/Macintosh_HD2/scratch/wien2k_scratch/ (with a "/" at the end). The wien2k-scripts should append this automatically, but maybe the sed command behaves differently on the Mac ? Am 17.12.2012 06:02, schrieb 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 > > > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- ----------------------------------------- Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at -----------------------------------------