stefano On 23 Dec 2010, at 16:44, Stefano de Gironcoli wrote:
> dear Marino Vetuschi Zuccolini, > the input you give in attachment does not correspond to the situation > you are describing below... > can you post a consistent set of input and output ? > stefano > -------------- next part -------------- A non-text attachment was scrubbed... Name: o_R_5 Type: application/octet-stream Size: 85958 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20101223/c38bdcbb/attachment-0002.obj -------------- next part -------------- output -------------- next part -------------- A non-text attachment was scrubbed... Name: i_R_5 Type: application/octet-stream Size: 1580 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20101223/c38bdcbb/attachment-0003.obj -------------- next part -------------- input > Marino Vetuschi Zuccolini wrote: >> Hello to all, >> >> I would like to propose to your attention an apparent inconsistency in the >> matrix of the CELL_PARAMETERS section that I noticed during a relaxation of >> a crystal with trigonal symmetry (ibrav=5, in attach). >> These inconsistency arise writing few lines in output_tau.f90 to enable the >> code to print the crystal parameters celldm() for each optimization step. >> >> This is the output of these few lines of code with a simple explanation >> >> ... >> New celldm() values >> >> 1) celldm(1) = 10.118244326 5.354344288 # new cell edge in bohr and >> angstrom >> 2) celldm(4) = 0.647279099 # cos(alpha) solved >> respect to c in tx >> 3) |tx| = 0.419952914 0.419952914 # value of tx as reported in >> INPUT.PW and in the code >> compared with the element of >> the matrix at(1,1) >> 4) |ty| = 0.242459928 0.242459928 # value of tx as reported in >> INPUT.PW and in the code >> compared with the element of >> the matrix at(2,1) >> 5) |tz| = 0.874558593 >0.911266395< # value of tx as reported in >> INPUT.PW and in the code >> compared with the element of >> the matrix at(3,1) >> 6) c_tx = 0.647279099 # cos(alpha) solved >> respect to c in tx - redundant with 2) >> 7) c_ty = 0.647279099 # cos(alpha) solved >> respect to c in ty >> 8) c_tz = >0.745609664< # cos(alpha) solved >> respect to c in tz >> ... >> >> Points 5) and 8) seem to be not consistent as expected at least by me :) >> >> Please, can someone explain where probably I'm going wrong? >> >> Many thanks to all >> >> m. >> >> >> ------------------------------------------------------------------------ >> >> >> >> ******************************************************* >> Marino Vetuschi Zuccolini >> zucco at dipteris.unige.it >> Researcher / Geochemist >> Laboratory of Geochemistry >> >> DIPartimento per lo studio della TErra e delle sue RISorse - Universit? di >> Genova >> Tel. ++39 010 3538136 Fax. ++39 010 352169 >> Corso Europa 26, 16132 - Genova - Italy >> >> >> >> ------------------------------------------------------------------------ >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum ******************************************************* Marino Vetuschi Zuccolini zucco at dipteris.unige.it Researcher / Geochemist Laboratory of Geochemistry DIPartimento per lo studio della TErra e delle sue RISorse - Universit? di Genova Tel. ++39 010 3538136 Fax. ++39 010 352169 Corso Europa 26, 16132 - Genova - Italy
