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
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