Peter,
-----Original Message----- From: Peter Blaha <pbl...@theochem.tuwien.ac.at> Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at> List-Post: wien@zeus.theochem.tuwien.ac.at Date: Mon, 17 Dec 2012 07:59:04 +0100 To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at> Subject: Re: [Wien] Some interesting observation with "runsp_lapw -so -orb"on Mac OSX >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 ? ...4312510 Dec 17 08:32 nfcc.vectordn ...205826 Dec 17 08:32 nfcc.vectorsodn ...205826 Dec 17 08:32 nfcc.vectorsoup ...4312510 Dec 17 08:32 nfcc.vectorup > >cat uplapw1.def >cat lapwso.def cat uplapw1.def 4,'nfcc.klist', 'unknown','formatted',0 5,'nfcc.in1', 'old', 'formatted',0 6,'nfcc.output1up','unknown','formatted',0 10,'/Volumes/Macintosh_HD2/scratch/wien2k_scratch/nfcc.vectorup', 'unknown','unformatted',9000 11,'nfcc.energyup', 'unknown','formatted',0 18,'nfcc.vspup', 'old', 'formatted',0 19,'nfcc.vnsup', 'unknown','formatted',0 20,'nfcc.struct', 'old', 'formatted',0 21,'nfcc.scf1up', 'unknown','formatted',0 55,'nfcc.vec', 'unknown','formatted',0 71,'nfcc.nshup', 'unknown','formatted',0 200,'/Volumes/Macintosh_HD2/scratch/wien2k_scratch/nfcc.storeHinvup', 'replace','unformatted',9000 cat lapwso.def 4 ,'nfcc.in1', 'old', 'formatted',0 5 ,'nfcc.inso', 'old', 'formatted',0 6 ,'nfcc.outputso', 'unknown','formatted',0 8 ,'nfcc.scfso', 'unknown','formatted',0 9 ,'/Volumes/Macintosh_HD2/scratch/wien2k_scratch/nfcc.vectordn', 'old', 'unformatted',9000 10 ,'/Volumes/Macintosh_HD2/scratch/wien2k_scratch/nfcc.vectorup', 'unknown', 'unformatted',9000 18,'nfcc.vspdn', 'old','formatted',0 19,'nfcc.vspup', 'unknown','formatted',0 20 ,'nfcc.struct', 'old', 'formatted',0 22,'nfcc.vnsdn', 'old','formatted',0 23,'nfcc.vnsup', 'unknown','formatted',0 41,'/Volumes/Macintosh_HD2/scratch/wien2k_scratch/nfcc.vectorsodn', 'unknown','unformatted',9000 42,'/Volumes/Macintosh_HD2/scratch/wien2k_scratch/nfcc.vectorsoup', 'unknown','unformatted',9000 44,'nfcc.vect1', 'unknown','unformatted',9000 45,'nfcc.normsodn', 'unknown','formatted',0 46,'nfcc.normsoup', 'unknown','formatted',0 51,'nfcc.energysodn', 'unknown','formatted',9000 52,'nfcc.energysoup', 'unknown','formatted',9000 53,'nfcc.energydum', 'unknown','formatted',9000 54,'nfcc.energydn', 'old','formatted',9000 55 ,'nfcc.energyup', 'unknown', 'formatted',9000 11,'nfcc.vorbdn', 'unknown','formatted',0 12,'nfcc.vorbup', 'unknown','formatted',0 13,'nfcc.vorbdu', 'unknown','formatted',0 > >Are the definitions correct ? Do you see the correct path in these def >files >for the vector files ? Or is a "/" missing ??? I see the correct path and no "/" is missing. > >Maybe the Mac-filesystem does not allow for a path of arbitrary lenght >(similar as >upper/lower case problems ....) ? If I run other modes like "runsp_lapw -so" or "runsp_lapw -orb", etc., there is no problem. > >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 ? As shown above with "cat", the slash "/" is indeed appended automatically. Thanks, Jianxin > >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 >----------------------------------------- >_______________________________________________ >Wien mailing list >Wien at zeus.theochem.tuwien.ac.at >http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien