On 20/11/2015 12:41, Francesco Pelizza wrote: > Thank you very much !! > > so cos (bc) cos(ac) cos(ab) > > a b c are in radians, degrees or something else something else of course but I'm sure that if you try hard to think what you would have done if you had tried to solve the problem yourself instead of asking to be spoon-fed you can find out
stefano > > > On 20/11/15 10:40, Giovanni Cantele wrote: >> You can use the CELL_PARAMETERS card with ibrav=0 (so no need to compute the >> angles) or directly use the >> definition of celldm(4), celldm(5), celldm(6) with ibrav=14 from >> Doc/INPUT_PW.txt: >> >> celldm(4)= cos(bc) >> >> b —> -0.004621093 2.150980697 0.080635052 >> c —> -0.031624028 0.077886584 1.892891072 >> celldm(4) = 0.0785376 >> >> celldm(5)= cos(ac)=0.0165872 >> >> celldm(6)=cos(ab)=-0.00341855 >> >> Giovanni >> >> >> >>> On 20 Nov 2015, at 11:19, Francesco Pelizza >>> <[email protected]> wrote: >>> >>> Hi dear Users and Developers, >>> >>> I really need a full explanation on how to get Celldm(4) Celldm(5) >>> Celldm(6) from a VC-relaxation. >>> >>> The optimized structure of a system with angles between a-lat b-lat a >>> c-lat not equals to 90° is given to me in some systems I am studying, >>> >>> But I can not find a way of putting this in a new input file. >>> >>> If I masure with xcrysden the inclination between periodic images, I got >>> an angle that if i translate in the cosine value and put it into the >>> input file, it does not give me the right angle when I open again the >>> input file with xcrysden. >>> Also a SCF calculation does not give a value identical or not even >>> slightly different from the VC-rel calculation itself. >>> >>> So, How can I find out exactly Celldm(4) Celldm(5) Celldm(6) from this >>> piece of output file? >>> >>> How do I put this in an input file being sure that quantum espresso will >>> consider this value for building the lattice and doing the calculation >>> properly ?? >>> >>> Thank you very much for your time and patience >>> >>> Francesco Pelizza - PhD >>> Strathclyde University (Glasgow) >>> >>> HERE you can find an output file as example >>> >>> >>> Begin final coordinates >>> new unit-cell volume = 3435.21521 a.u.^3 ( 509.04637 Ang^3 ) >>> >>> CELL_PARAMETERS (alat= 9.35454172) >>> 1.031703302 -0.002607611 0.034483284 >>> -0.004621093 2.150980697 0.080635052 >>> -0.031624028 0.077886584 1.892891072 >>> >>> ATOMIC_POSITIONS (angstrom) >>> H 2.323443642 3.458500775 8.048639166 >>> H 2.246157109 6.259499847 5.493082766 >>> H 2.238584163 4.257844190 0.859706518 >>> H 3.682576551 4.461248011 7.513953456 >>> H 3.660946840 5.289309420 5.076217107 >>> H 2.349858362 7.288089944 3.177035899 >>> H 3.698019711 6.240499825 2.728594264 >>> H 3.699705365 5.164845115 0.461710112 >>> F 2.578959296 7.555136884 0.769673740 >>> F 0.723629375 6.423372715 1.255939854 >>> F 2.384732674 3.966152941 3.106747236 >>> F 0.653462109 5.273905894 3.651911386 >>> F 2.644696706 2.964473519 5.656123191 >>> F 0.735387849 4.041727492 6.056045010 >>> F 0.629819356 5.581707632 8.226678603 >>> F 2.449175259 6.758487891 7.688004312 >>> F 4.791542403 2.350295723 2.918699000 >>> F 5.145230100 1.372558160 5.464114891 >>> H 3.794899005 0.874565766 1.033564982 >>> H 3.767987315 0.169480940 8.124815255 >>> F 1.620809549 1.343881537 2.353960638 >>> H 0.055376396 1.880995718 0.351068538 >>> F 1.746935882 0.059135078 4.717276882 >>> H 0.118749183 1.089942064 7.543474278 >>> H 0.038360119 8.721213695 5.604899727 >>> H 0.156416543 9.733931543 3.301761239 >>> F 1.606381831 9.555176644 7.542110410 >>> F 1.724803088 10.423382736 0.580085061 >>> H 3.762597275 9.742742557 6.180086748 >>> H 3.818806059 10.647160213 3.895291475 >>> F 4.834332727 8.431554403 8.190079715 >>> F 5.022683471 9.219462377 1.286641665 >>> C 4.861902815 0.149655116 8.161361938 >>> C 4.884761682 0.947642455 1.045408665 >>> C 0.337188869 0.143176054 4.742567438 >>> C 0.232687916 1.146022481 2.332101032 >>> C 2.593624135 4.380706568 7.522390456 >>> C 2.129082034 4.198114186 6.068998645 >>> C 2.035262317 5.577048626 8.307268734 >>> C 2.567916441 5.297168460 5.092510941 >>> C 2.062790705 5.205690370 3.651450062 >>> C 2.607997073 5.181809062 0.410338732 >>> C 2.124256003 6.343778231 1.286849130 >>> C 2.609613700 6.314467444 2.746950137 >>> C 0.204140831 9.649137133 7.505914552 >>> C 0.317897336 10.413912382 0.493174549 >>> C 4.910634377 10.672243764 3.875929892 >>> C 4.854146045 9.672373698 6.207264609 >>> End final coordinates >>> >>> _______________________________________________ >>> Pw_forum mailing list >>> [email protected] >>> http://pwscf.org/mailman/listinfo/pw_forum > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
