sorry but I fail to understand what you are printing ... what is your definition for c, tx,ty,tz ... ? stefano
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 >
