<div dir="ltr">Isn't an external pressure same for all directions? you have 10k 1k and 10k along x, y, and z direction. </div><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Apr 21, 2015 at 8:07 AM, tao liu <span dir="ltr"><<a href="mailto:liut...@gmail.com" target="_blank">liut...@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear ALL,<br><br>What I want to do at the moment is to optimize the cubic MgO structure (both cell parameter and atom position) at a certain pressure 10000 bar (T = 0 K, no MD) . I don't know why my calculation complete normally, but the stress tensor shows that the final Stress is about 595 bar. Could anyone suggest me what's wrong with the input file, Is it a correct input file for optimizing cell parameter and atom position at the same time?<br>Thanks.<br><br>Tao<br><br><b>file.inp<br><br></b><br>&GLOBAL<br> PROJECT CELL_pressure<br> RUN_TYPE CELL_OPT<br> PRINT_LEVEL low<br>&END GLOBAL<br><br>&MOTION<br> &PRINT<br> &STRESS<br> &END STRESS<br> &END PRINT<br> &CELL_OPT<br> TYPE GEO_OPT<br> OPTIMIZER LBFGS<br> MAX_ITER 30<br> EXTERNAL_PRESSURE [bar] 10000.0 0.0 0.0 0.0 1000.0 0.0 0.0 0.0 10000.0<br> KEEP_ANGLES<br> KEEP_SYMMETRY<br> &END<br> &GEO_OPT<br> MAX_ITER 300<br> MINIMIZER LBFGS<br> &END<br> &PRINT<br> &END<br> &END<br>&END<b><br><br></b><br>&FORCE_EVAL
<br>
&PRINT
<br>
&STRESS_TENSOR
<br> NDIGITS
4
<br> &END
STRESS_TENSOR
<br> &END
PRINT
<br><br> METHOD Quickstep<br> &DFT <br> BASIS_SET_FILE_NAME GTH_BASIS_SETS<br> POTENTIAL_FILE_NAME GTH_POTENTIALS<br> &MGRID <br> CUTOFF 300 <br> &END MGRID <br> &QS <br> &END QS <br> &SCF <br> &END SCF <br> &XC <br> &XC_FUNCTIONAL LDA <br> &PADE .TRUE. <br> &END PADE <br> &END XC_FUNCTIONAL<br> &END XC<br> &END DFT<br> &SUBSYS<br> &CELL<br> ABC 4.0 4.0 4.0<br> SYMMETRY cubic<br> &END CELL<br> &COORD<br> SCALED<br>Mg 0.000000000 0.000000000 0.000000000<br>Mg 0.000000000 0.500000000 0.500000000<br>Mg 0.500000000 0.000000000 0.500000000<br>Mg 0.500000000 0.500000000 0.000000000<br>O 0.500000000 0.500000000 0.500000000<br>O 0.500000000 0.000000000 0.000000000<br>O 0.000000000 0.500000000 0.000000000<br>O 0.000000000 0.000000000 0.500000000<br><br> &END COORD<br> &KIND Mg<br> BASIS_SET SZV-GTH<br> POTENTIAL GTH-lda-q2<br> &END KIND<br><br> &KIND O<br> BASIS_SET SZV-GTH<br> POTENTIAL GTH-lda-q6<br> &END KIND<br><br> &END SUBSYS<br> STRESS_TENSOR ANALYTICAL<br>&END FORCE_EVAL<span class="HOEnZb"><font color="#888888"><br><br><br></font></span></div><span class="HOEnZb"><font color="#888888">
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