<div dir="ltr">Dear all,<br><div>I got the following results in the output. Do they look okay?  should I use the new celldm(1) and celldm(3) directly in scf input? or do I need to calculate it by some other means using crystal axes and CELL PARAMETER?  -</div><div>crystal axes: (cart. coord. in units of alat)</div>               a(1) = (   1.000000   0.000000   0.000000 )  <br>               a(2) = (   0.000000   1.000000   0.000000 )  <br>               a(3) = (   0.000000   0.000000   1.964286 )  <div>BFGS Geometry Optimization<br><br>     number of scf cycles    =   1<br>     number of bfgs steps    =   0<br><br>     enthalpy new            =   -5694.9126951126 Ry<br><br>     new trust radius        =       0.5000000000 bohr<br>ibrav =      6<br> celldm(1) =     10.12194710<br> celldm(3) =      1.94723123<br><div>CELL_PARAMETERS (alat= 10.58240000)<br>   0.956488802   0.000000000   0.000000000<br>   0.000000000   0.956488802   0.000000000<br>   0.000000000   0.000000000   1.862504862<br></div><div>ATOMIC_POSITIONS (alat)<br>Cu            0.0000000000        0.0000000000       -0.0013675227<br>Cu            0.0000000000        0.4782444009        0.2367345160<br>Cu            0.4782444009        0.4782444009        0.4741523151<br>Cu            0.4782444009        0.0000000000        0.7118457074<br>In            0.4782444009        0.4782444009       -0.0022501843<br>In            0.0000000000        0.4782444009        0.7125062965<br>In            0.0000000000        0.0000000000        0.4746059747<br>In            0.4782444009        0.0000000000        0.2364258874<br>Se            0.2134131003        0.2388543886        0.1170506619<br>Se            0.2392950068        0.6918023974        0.3549109813<br>Se            0.2389864848        0.7424134529        0.8320764584<br>Se            0.2647609459        0.2391141594        0.5932804303<br>Se            0.7430757015        0.7176344131        0.1170506619<br>Se            0.7171937949        0.2646864043        0.3549109813<br>Se            0.7175023169        0.2140753489        0.8320764584<br>Se            0.6917278558        0.7173746423        0.5932804303<br></div><div><br></div><div>for input code-</div><div>&control<br>    calculation = 'vc-relax'<br>     restart_mode = 'from_scratch' ,<br>                      outdir = './tmp/' ,<br>                   pseudo_dir = '../pseudo/',<br>                      prefix = 'c_rel' ,<br>    etot_conv_thr = 1e-5<br>    forc_conv_thr = 1e-4<br>/<br>&system<br>    ibrav = 6,<br>    celldm(1) = 10.5824,<br>    celldm(3) = 1.96428571429,<br>    nat = 16,<br>    ntyp = 3,<br>    <br>    ecutwfc=30<br>/<br>&electrons<br>    conv_thr=1e-7<br>/<br>&ions<br>/<br>&cell<br>    cell_dofree='ibrav'<br>/<br>ATOMIC_SPECIES<br>   Cu    63.546  Cu.pbe-dn-kjpaw_psl.1.0.0.UPF<br>   In    114.818 In.pbe-dn-kjpaw_psl.1.0.0.UPF<br>   Se    78.96   Se.pbe-dn-kjpaw_psl.1.0.0.UPF<br><br>ATOMIC_POSITIONS (alat)<br>   Cu      0.000000000    0.000000000    0.000000000<br>   Cu      0.000000000    0.500000000    0.250000000<br>   Cu      0.500000000    0.500000000    0.500000000<br>   Cu      0.500000000    0.000000000    0.750000000<br>   In      0.500000000    0.500000000    0.000000000<br>   In      0.000000000    0.500000000    0.750000000<br>   In      0.000000000    0.000000000    0.500000000<br>   In      0.500000000    0.000000000    0.250000000<br>   Se      0.224000000    0.250000000    0.125000000<br>   Se      0.250000000    0.724000000    0.375000000<br>   Se      0.250000000    0.776000000    0.875000000<br>   Se      0.276000000    0.250000000    0.625000000<br>   Se      0.776000000    0.750000000    0.125000000<br>   Se      0.750000000    0.276000000    0.375000000<br>   Se      0.750000000    0.224000000    0.875000000<br>   Se      0.724000000    0.750000000    0.625000000<br><br>K_POINTS (automatic)<br>  4 4 4 0 0 0<br></div><div><br></div><div><br></div><div><br></div></div></div>