I can try to fix myself. Will let you know. Thanks! Ron Sent from my iPhone
> On Jul 30, 2015, at 08:32, David Lonie <david.lo...@kitware.com> wrote: > >> On Wed, Jul 29, 2015 at 4:50 PM, Cohen, Ronald <rco...@carnegiescience.edu> >> wrote: >> OK, I sorted out what is happening although the symptoms were no not so >> obvious! >> Pwscf now reduces the cell paremeters and computes a length to multiply them >> by, so xtalopt is finding the wrong volume. Thus the result would be out of >> range. So for example: >> PWSCF output now shows: >> >> celldm(1)= 3.498840 celldm(2)= 0.000000 celldm(3)= 0.000000 >> celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 >> >> crystal axes: (cart. coord. in units of alat) >> a(1) = ( 1.276521 -0.167053 -0.156289 ) >> a(2) = ( -0.172203 2.690797 -0.058968 ) >> a(3) = ( 0.068258 -0.097907 2.161361 ) >> >> reciprocal axes: (cart. coord. in units 2 pi/alat) >> b(1) = ( 0.787140 0.049879 -0.022599 ) >> b(2) = ( 0.050990 0.375237 0.015387 ) >> b(3) = ( 0.058310 0.013844 0.461457 ) >> >> and there is no way now to set celldm(1)=1 like before. Now pwscf crashes >> with an error if you try to set celldm=1 as well as 3x3 cell axes. >> >> so structure.state now shows: >> >> history\cells\1\00=0.675505553217 >> history\cells\1\01=-0.088400605381 >> history\cells\1\02=-0.082704544153 >> history\cells\1\10=-0.091125866931 >> history\cells\1\11=1.423907884069 >> history\cells\1\12=-0.031204509336 >> history\cells\1\20=0.036120563666 >> history\cells\1\21=-0.051810132539 >> history\cells\1\22=1.143742529897 >> >> alat is fixed by pwscf at the beginning of the run: >> >> lattice parameter (alat) = 3.4988 a.u. >> >> >> I do not know how these relate to the cell parameters shown in xtal.out . >> Very messed up! > > The parameters in xtal.out are the matrix elements from pwscf after > converting from bohr radii to angstrom ( x 0.529), but without considering > the alat scalar (which is odd, because I remember writing code in the format > parser to explicitly handle alat scaling!). Maybe the format changed slightly > and the parser isn't picking up the alat term anymore? > > I'll take a look at this sometime in the next week, it should be an easy fix. > > Dave > ------------------------------------------------------------------------------ > _______________________________________________ > Avogadro-Discuss mailing list > Avogadro-Discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/avogadro-discuss
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