I am not expert in this but i can suggest few things try conv_thr=10^-8 and use ion/cell_dynamics=bfgs. Also which direction you want to move the atoms?. I mean cell_dofree?. all the xyz direction? Hope it helps you. Manu
On Thu, Jan 5, 2017 at 12:35 PM, ＷＡＮＧ ＹＵＡＮＱＩＮＧ <[email protected]> wrote: > Dear QE users, > > I am trying to optimize the crystal structure of K2V8O21. The input file > is given below. I tried many different sets (vc-realx and relax. > constrained or not), or optimization algorithm (BFGS or damp). However, I > cannot get converged result. Can someone give me some suggestions? Thank > you very much! > > Best, > > Yuanqing Wang > > postdoctor > RIKEN, Japan > > ------One input file------- > &control > calculation='vc-relax', > restart_mode = 'from_scratch', > prefix = 'k2v8o21', > outdir = './', > tprnfor = .TRUE. > pseudo_dir = '/pseudo/', > nstep=200 > / > &system > ibrav = 0, > nat= 62, ntyp= 3, > ecutwfc = 150, > ecutrho = 600, > tot_charge=0, > occupations='smearing', smearing='mp', degauss=0.03 > / > &electrons > mixing_beta = 0.3 > / > &ions > ion_dynamics='damp' > / > &CELL > cell_dynamics='damp-pr' > / > ATOMIC_SPECIES > K 39.0983 K.pz-hgh.UPF > V 50.942 V.pz-hgh.UPF > O 15.999 O.pz-hgh.UPF > CELL_PARAMETERS angstrom > 13.746484076 0.000000000 -0.193637952 > 0.000000000 3.360623858 0.000000000 > -0.429832895 0.000000000 13.681512366 > ATOMIC_POSITIONS angstrom > K 6.984312493 0.000000000 4.188728225 0 0 0 > K 6.332338675 0.000000000 9.299146598 0 0 0 > K 0.111143470 1.680311929 4.286848404 0 0 0 > K 13.205507698 1.680311929 9.201026418 0 0 0 > V 10.878749236 1.680311929 12.433287018 > V 2.437901942 1.680311929 1.054587499 > V 4.008352623 0.000000000 12.539262335 > V 9.308298554 0.000000000 0.948612182 > V 11.369939010 0.000000000 6.612591821 > V 1.946712158 0.000000000 6.875283001 > V 4.495045176 1.680311929 6.720753553 > V 8.821605991 1.680311929 6.767121270 > V 11.150388833 0.000000000 3.743423629 > V 2.166262335 0.000000000 9.744451194 > V 4.296183684 1.680311929 3.847414705 > V 9.020467484 1.680311929 9.640460118 > V 12.578611942 0.000000000 1.090039654 > V 0.738039229 0.000000000 12.397835067 > V 5.704373956 1.680311929 1.184004573 > V 7.612277214 1.680311929 12.303870148 > O 12.349856377 0.000000000 5.231345609 > O 0.966794818 0.000000000 8.256528398 > O 5.490033518 1.680311929 5.354972202 > O 7.826617675 1.680311929 8.132901806 > O 10.708076383 1.680311929 6.225623611 > O 2.608574796 1.680311929 7.262250803 > O 3.828996973 0.000000000 6.322373797 > O 9.487654207 0.000000000 7.165500618 > O 12.137386541 1.680311929 0.583012891 > O 1.179264646 1.680311929 12.904861320 > O 5.265470757 -0.000000000 0.685756586 > O 8.051180430 0.000000000 12.802117625 > O 11.927069357 1.680311929 11.327461557 > O 1.389581812 1.680311929 2.160413266 > O 5.060238394 0.000000000 11.437026216 > O 8.256412774 0.000000000 2.050848606 > O 10.802990364 0.000000000 1.920124897 > O 2.513660822 0.000000000 11.567749315 > O 3.937601468 1.680311929 2.030377822 > O 9.379049718 1.680311929 11.457496389 > O 9.720341944 0.000000000 4.289255974 > O 3.596309249 0.000000000 9.198618033 > O 2.865221165 1.680311929 4.391289428 > O 10.451430029 1.680311929 9.096584579 > O 1.048281817 0.000000000 5.602802054 > O 12.268369056 0.000000000 7.885072366 > O 7.933518947 1.680311929 5.487946834 > O 5.383132643 1.680311929 7.999927575 > O 2.692732203 0.000000000 0.478164303 > O 10.623918782 0.000000000 13.009709809 > O 9.564010497 1.680311929 0.367862997 > O 3.752640694 1.680311929 13.120011112 > O -0.030603751 0.000000000 11.047477402 > O 13.347255188 0.000000000 2.440397009 > O 6.845321995 1.680311929 10.955939637 > O 6.471328777 1.680311929 2.531934783 > O 4.966539817 0.000000000 3.695467695 > O 8.350110955 0.000000000 9.792406726 > O 11.803635919 1.680311929 3.578686576 > O 1.513015671 1.680311929 9.909187834 > O 0.000000000 0.000000000 0.000000000 > O 6.873242038 1.680311929 -0.096818975 > K_POINTS automatic > 1 2 1 1 1 1 > > --------output of total force------------- > Total force = 0.051290 Total SCF correction = 0.002130 > Total force = 0.051136 Total SCF correction = 0.002608 > Total force = 0.050236 Total SCF correction = 0.002396 > Total force = 0.049097 Total SCF correction = 0.001622 > Total force = 0.047667 Total SCF correction = 0.001084 > Total force = 0.046453 Total SCF correction = 0.001397 > Total force = 0.044931 Total SCF correction = 0.000588 > Total force = 0.043841 Total SCF correction = 0.001269 > Total force = 0.042947 Total SCF correction = 0.001489 > Total force = 0.042798 Total SCF correction = 0.001499 > Total force = 0.043219 Total SCF correction = 0.001842 > Total force = 0.043860 Total SCF correction = 0.002046 > Total force = 0.045375 Total SCF correction = 0.001577 > Total force = 0.046556 Total SCF correction = 0.001423 > Total force = 0.047042 Total SCF correction = 0.001028 > Total force = 0.047541 Total SCF correction = 0.001137 > Total force = 0.046434 Total SCF correction = 0.000862 > Total force = 0.046324 Total SCF correction = 0.001308 > Total force = 0.046291 Total SCF correction = 0.001539 > Total force = 0.046668 Total SCF correction = 0.001693 > Total force = 0.047444 Total SCF correction = 0.002223 > Total force = 0.047503 Total SCF correction = 0.001856 > Total force = 0.047531 Total SCF correction = 0.000283 > Total force = 0.047968 Total SCF correction = 0.000493 > Total force = 0.048130 Total SCF correction = 0.000548 > Total force = 0.048428 Total SCF correction = 0.000401 > Total force = 0.049057 Total SCF correction = 0.001568 > Total force = 0.049558 Total SCF correction = 0.001533 > Total force = 0.050126 Total SCF correction = 0.000547 > Total force = 0.051056 Total SCF correction = 0.002082 > Total force = 0.051638 Total SCF correction = 0.001535 > Total force = 0.052518 Total SCF correction = 0.001070 > Total force = 0.053171 Total SCF correction = 0.000721 > Total force = 0.053997 Total SCF correction = 0.002044 > Total force = 0.055299 Total SCF correction = 0.000850 > Total force = 0.057107 Total SCF correction = 0.001969 > Total force = 0.058558 Total SCF correction = 0.001402 > Total force = 0.060669 Total SCF correction = 0.001204 > Total force = 0.063337 Total SCF correction = 0.001733 > Total force = 0.065735 Total SCF correction = 0.001408 > Total force = 0.068646 Total SCF correction = 0.002278 > Total force = 0.071455 Total SCF correction = 0.001691 > Total force = 0.074416 Total SCF correction = 0.001644 > Total force = 0.077870 Total SCF correction = 0.001039 > Total force = 0.082025 Total SCF correction = 0.001121 > Total force = 0.086844 Total SCF correction = 0.000942 > Total force = 0.092341 Total SCF correction = 0.001927 > Total force = 0.098669 Total SCF correction = 0.002091 > Total force = 0.114408 Total SCF correction = 0.001387 > Total force = 0.114391 Total SCF correction = 0.000697 > Total force = 0.124232 Total SCF correction = 0.002167 > Total force = 0.136284 Total SCF correction = 0.002503 > Total force = 0.150359 Total SCF correction = 0.001559 > Total force = 0.166135 Total SCF correction = 0.001821 > Total force = 0.184791 Total SCF correction = 0.001960 > > _______________________________________________ > 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
