[Pw_forum] still can not get the modes with the dynmat.x
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 : > > 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 > > 5.6254140.0006580.000133 > > 0.0006585.6241280.000114 > > 0.0001330.0001148.860593 > > > > IR cross sections are in (D/A)^2/amu units > > # mode [cm-1] [THz] IR > >1 0.000.0. > >2 0.000.0. > >3 0.000.0. > >4 0.000.0. > >5 49.161.47380.0064 > >6 63.881.91510.0043 > >7 68.562.05540.0016 > >8106.293.18650.0002 > >9156.914.70400.0002 > > 10252.937.58260.2436 > > 11254.667.63440.4708 > > 12257.937.73240.6958 > > 13564.27 16.91630.4540 > > 14631.40 18.92870.1605 > > 15632.64 18.96591.7223 > > 16633.03 18.97771.8109 > > 17705.34 21.14551.3172 > > 18750.19 22.49003.3584 > > 19750.80 22.50843.3466 > > 20793.99 23.80300.0001 > > 21854.32 25.61173.6181 > > > > ... > > > > > > > > > > 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
[Pw_forum] still can not get the modes with the dynmat.x
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 5.6254140.0006580.000133 0.0006585.6241280.000114 0.0001330.0001148.860593 IR cross sections are in (D/A)^2/amu units # mode [cm-1] [THz] IR 1 0.000.0. 2 0.000.0. 3 0.000.0. 4 0.000.0. 5 49.161.47380.0064 6 63.881.91510.0043 7 68.562.05540.0016 8106.293.18650.0002 9156.914.70400.0002 10252.937.58260.2436 11254.667.63440.4708 12257.937.73240.6958 13564.27 16.91630.4540 14631.40 18.92870.1605 15632.64 18.96591.7223 16633.03 18.97771.8109 17705.34 21.14551.3172 18750.19 22.49003.3584 19750.80 22.50843.3466 20793.99 23.80300.0001 21854.32 25.61173.6181 ... no mode ! .i am puzzled .and where is my error ? -- Xu Yuehua physics Department of Nanjing university China -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20071120/20d45094/attachment.htm
[Pw_forum] still can not get the modes with the dynmat.x
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 > 5.6254140.0006580.000133 > 0.0006585.6241280.000114 > 0.0001330.0001148.860593 > > IR cross sections are in (D/A)^2/amu units > # mode [cm-1] [THz] IR >1 0.000.0. >2 0.000.0. >3 0.000.0. >4 0.000.0. >5 49.161.47380.0064 >6 63.881.91510.0043 >7 68.562.05540.0016 >8106.293.18650.0002 >9156.914.70400.0002 > 10252.937.58260.2436 > 11254.667.63440.4708 > 12257.937.73240.6958 > 13564.27 16.91630.4540 > 14631.40 18.92870.1605 > 15632.64 18.96591.7223 > 16633.03 18.97771.8109 > 17705.34 21.14551.3172 > 18750.19 22.49003.3584 > 19750.80 22.50843.3466 > 20793.99 23.80300.0001 > 21854.32 25.61173.6181 > > ... > > > > > no mode ! .i am puzzled .and where is my error ? > > > -- > Xu Yuehua > physics Department of Nanjing university > China >
