hi Marcel: i am just looking for the file .and at last ,i found it .it was put in my home directory.hehe! and my another question is whether i can specify the destination of the file ,like in the currently directory?
and i have a third question is the interactively process,just called serial process, just now ,i tried it .i can not work,the load of cpu is zero so ,i do not know why ! i need your help thank you 2007/11/20, Marcel Mohr <marcel at physik.tu-berlin.de>: > > Hi Yuehua > > Try to run dynmat interactively without using the queue manager ! > > There should be a files called dynmat.out, dynmat.mold, dynmat.x... > See in example09. > > Nobody can guess, where your computer puts them ;) > > Cheers Marcel > > ________________________________________________________________________ > Marcel Mohr Institut f?r Festk?rperphysik, TU Berlin > marcel(at)physik.tu-berlin.de Sekr. EW 5-4 > TEL: +49-30-314 24442 Hardenbergstr. 36 > FAX: +49-30-314 27705 10623 Berlin > > > On Tue, 20 Nov 2007, xu yuehua wrote: > > > i use dynmat.x to add lo-to split ,and want to get the new frequencies > and > > modes, and only the frequencies is present . > > my infile now: > > > > &input > > > fildyn='/raid/xyh/pwscf/fourringwater/pho_scf_relax_fromlqf_via_vaspz/*.dynG', > > asr='one-dim', > > q(1)=0,q(2)=0,q(3)=12, > > filout= 'dynmat.out'/ > > > > > > > > but there is not dynmat.out .only the file like pwscf.sh.o8645 > > and in pwscf.sh.o8645 > > > > there is : > > > > ue Nov 20 17:29:58 CST 2007 > > > > Reading Dynamical Matrix from file > > > /raid/xyh/pwscf/fourringwater/pho_scf_relax_fromlqf_via_vaspz/fourringwater.dynG > > asr rotation axis in 1D system= 3 > > Acoustic Sum Rule: || Z*(ASR) - Z*(orig)|| = 0.815659E-01 > > Acoustic Sum Rule: ||dyn(ASR) - dyn(orig)||= 0.697493E-01 > > > > Polarizability (A^3 units) > > multiply by 0.971817 for Clausius-Mossotti correction > > 5.625414 0.000658 0.000133 > > 0.000658 5.624128 0.000114 > > 0.000133 0.000114 8.860593 > > > > IR cross sections are in (D/A)^2/amu units > > # mode [cm-1] [THz] IR > > 1 0.00 0.0000 0.0000 > > 2 0.00 0.0000 0.0000 > > 3 0.00 0.0000 0.0000 > > 4 0.00 0.0000 0.0000 > > 5 49.16 1.4738 0.0064 > > 6 63.88 1.9151 0.0043 > > 7 68.56 2.0554 0.0016 > > 8 106.29 3.1865 0.0002 > > 9 156.91 4.7040 0.0002 > > 10 252.93 7.5826 0.2436 > > 11 254.66 7.6344 0.4708 > > 12 257.93 7.7324 0.6958 > > 13 564.27 16.9163 0.4540 > > 14 631.40 18.9287 0.1605 > > 15 632.64 18.9659 1.7223 > > 16 633.03 18.9777 1.8109 > > 17 705.34 21.1455 1.3172 > > 18 750.19 22.4900 3.3584 > > 19 750.80 22.5084 3.3466 > > 20 793.99 23.8030 0.0001 > > 21 854.32 25.6117 3.6181 > > > > ........... > > > > > > > > > > no mode ! .i am puzzled .and where is my error ? > > > > > > -- > > Xu Yuehua > > physics Department of Nanjing university > > China > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Xu Yuehua physics Department of Nanjing university China -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20071120/5c67212b/attachment.htm
