<div dir="ltr"><span id="result_box" class="" lang="en"><span class="hps">hi</span><span class="">,</span> <span class="hps">I have a problem</span> <span class="hps">concerning</span> <span class="hps">the optimization of</span> <span class="hps">the cell and</span> <span class="hps">energy to</span> <span class="hps">be able to trace</span> <span class="hps">the</span> <span class="hps">energy</span> <span class="hps">as a function of</span> <span class="hps">volume</span> <span class="hps">cellule.j</span> <span class="hps">'ve</span> <span class="hps">managed to</span> <span class="hps">optmiser</span> <span class="hps">the cell but</span> <span class="hps">the</span> <span class="hps">problem is that</span> <span class="hps">I can</span> <span class="hps">not</span> <span class="hps">rasembler</span> <span class="hps atn">two (</span><span>optimization</span> <span class="hps">of the cell</span> <span class="hps">and</span> <span class="hps">energy)</span> <span class="hps">and here</span> <span class="hps">the</span> <span class="hps">files</span> <span class="hps">came.<br>&MOTION<br> &CELL_OPT<br>  TYPE DIRECT_CELL_OPT<br>  OPTIMIZER BFGS<br>  MAX_ITER 1<br> &END<br>&END<br>&FORCE_EVAL<br>   METHOD QS<br>   STRESS_TENSOR ANALYTICAL<br>  &DFT<br>    BASIS_SET_FILE_NAME ./BASIS_MOLOPT<br>    POTENTIAL_FILE_NAME ./GTH_POTENTIALS<br>    &MGRID<br>      CUTOFF 300<br>      REL_CUTOFF 30<br>    &END MGRID<br>    &QS<br>     EPS_DEFAULT 1.0E-12<br>    &END QS<br>  &LS_SCF<br>      MAX_SCF    1<br>      EPS_FILTER 1E-5<br>      EPS_SCF    1.0E-5<br>      MU         0.15<br>      MIXING_FRACTION 0.15<br>      S_PRECONDITIONER ATOMIC<br>      MATRIX_CLUSTER_TYPE ATOMIC<br>      PURIFICATION_METHOD TRS4<br>      REPORT_ALL_SPARSITIES OFF<br>      ! SINGLE_PRECISION_MATRICES .FALSE.<br>      PERFORM_MU_SCAN OFF<br>    &END<br>    &SCF<br>      MAX_SCF    30<br>      EPS_SCF    1.0E-7<br>    &END<br>    &XC<br>      &XC_FUNCTIONAL PBE<br>      &END<br>      &VDW_POTENTIAL<br>        DISPERSION_FUNCTIONAL PAIR_POTENTIAL<br>        &PAIR_POTENTIAL<br>          TYPE DFTD3<br>          PARAMETER_FILE_NAME ./dftd3.dat<br>          REFERENCE_FUNCTIONAL PBE<br>          R_CUTOFF 15<br>        &END PAIR_POTENTIAL<br>      &END VDW_POTENTIAL<br>    &END XC<br>  &END DFT<br>  &SUBSYS<br>      &TOPOLOGY<br>        MULTIPLE_UNIT_CELL 2 2 2 <br>        &END TOPOLOGY<br>     &CELL<br>       SYMMETRY CUBIC<br>     ABC 4.47000000 4.47000000 4.47000000<br>     ALPHA_BETA_GAMMA 90 90 90<br>     MULTIPLE_UNIT_CELL 2 2 2<br>     &END CELL<br>     &COORD<br>Zn    0.0000000000000000E+00   0.0000000000000000E+00     0.0000000000000000E+00 <br>Zn    2.1400000000000000E+00   2.1400000000000000E+00     0.0000000000000000E+00<br>Zn    2.1400000000000000E+00   0.0000000000000000E+00     2.1400000000000000E+00 <br>Zn    0.0000000000000000E+00   2.1400000000000000E+00     2.1400000000000000E+00 <br>O     1.0700000000000000E+00   1.0700000000000000E+00     1.0700000000000000E+00<br>O     3.2100000000000000E+00   3.2100000000000000E+00     1.0700000000000000E+00<br>O     3.2100000000000000E+00   1.0700000000000000E+00     3.2100000000000000E+00<br>O     1.0700000000000000E+00   3.2100000000000000E+00     3.2100000000000000E+00<br>     &END COORD<br>     &KIND Zn<br>       BASIS_SET DZVP-MOLOPT-SR-GTH <br>       POTENTIAL GTH-PBE-q12<br>    &END KIND<br>    &KIND O<br>      BASIS_SET TZV2P-MOLOPT-GTH<br>      POTENTIAL GTH-PBE-q6<br>    &END KIND<br>  &END SUBSYS<br>&END FORCE_EVAL<br>&GLOBAL<br> PROJECT ZnO<br> RUN_TYPE cell_opt <br> PRINT_LEVEL MEDIUM<br> FLUSH_SHOULD_FLUSH<br> SAVE_MEM<br> &TIMINGS<br>  THRESHOLD 0.000001<br> &END<br>&END GLOBAL<br></span></span></div>