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 >