Thank you very much !! so cos (bc) cos(ac) cos(ab)
a b c are in radians, degrees or something else? 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
