<div dir="ltr">Hello ,<br><br>Server is not allowing may to send the full text, may be text is exceeding the limit, So I am removing symmetry data from the file.<br><br><div class="gmail_extra"><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div class="gmail_extra"><div class="gmail_quote"><div><br></div><div> <br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div><div></div><div><br></div>These
are my results after a very tight optimization process but still differ
from the tutorial and I could not arrived in the vicinity for C11 and
C12.<br><br>initialize with -red 5 rkmax 8 gmax 18 numk 4000 -vxc 5
for optimization. The volume (pressure) reported in the tutorial is
121.80976 (0.018GPa) <br><br>and my optimized data are: V0,B(GPa),BP,E0 122.0359 173.7182 4.0152 -548.937177</div><div><br></div><div>cubic lattice parameter: 7.8738 bohr = 4.1666 Ang<br> <br></div>The final elastic tensor data are:<br>------------------------------<wbr>--------------------------<br><div><br>Birch Murnaghan fit done<br><br>At volume= 122.04 bohr^3<br>Pressure is: 0.000001 a.u. or 0.013 GPa<br>Bulk modulus is: 0.011823 a.u or 173.925 GPa=(C11+2C12)/3 <br><span class="m_-793515959152662430gmail-"> *****************************<br> <br>Hit return to continue<br><br> *****************************<wbr>***********<br>Polynomial fit or tetragonal strain done<br></span>A RMS of 0.992841E-06 was achieved using a polynome of degree : 4<br><br>At volume= 122.04 bohr^3<br>C11-C12 is: 0.006201 a.u or 91.218 GPa<span class="m_-793515959152662430gmail-"><br> *****************************<wbr>***********<br> <br>Hit return to continue<br><br> *****************************<wbr>*************<br>Polynomial fit or rhombohedral strain done<br></span>A RMS of 0.113687E-12 was achieved using a polynome of degree : 4<br><br>At volume= 122.04 bohr^3<br>C11+2C12+4C44 is: 0.076925 a.u or 1131.611 GPa<span class="m_-793515959152662430gmail-"><br> *****************************<wbr>***********<br> <br>Hit return to continue<br><br></span><b> c44= 0.010365 a.u. or 152.473 GPa # from tutorial it is: 150.882<br> c11= 0.015957 a.u. or 234.741 GPa # from tutorial it is: 329.088 GPa<br> c12= 0.009756 a.u. or 143.510 GPa # from tutorial it is: 93.114 GPa</b><br><br><br></div><div>Could you please tell me what is wrong here? My structure file is kept below (well optimized one):</div><div><br></div><div><br></div><div>Thanks in advance!</div><div><br></div><div><br></div><div>blebleble <wbr> <wbr> <br><span class="m_-793515959152662430gmail-">F LATTICE,NONEQUIV.ATOMS: 2 225 Fm-3m <wbr> <br> RELA <wbr> <wbr> <br></span> 7.873800 7.873800 7.873800 90.000000 90.000000 90.000000<span class="m_-793515959152662430gmail-"><br>ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000 <wbr> <br> MULT= 1 ISPLIT= 2 <wbr> <br></span>Mg1 NPT= 781 R0=0.00010000 RMT= 1.86 Z: 12.0 <br><span class="m_-793515959152662430gmail-">LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 <wbr> <br> 0.0000000 1.0000000 0.0000000 <wbr> <br> 0.0000000 0.0000000 1.0000000 <wbr> <br>ATOM 2: X=0.50000000 Y=0.00000000 Z=0.00000000 <wbr> <br> MULT= 1 ISPLIT= 2 <wbr> <br></span>O 1 NPT= 781 R0=0.00010000 RMT= 1.86 Z: 8.0 <br><div><div class="m_-793515959152662430gmail-h5">LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 <wbr> <br> 0.0000000 1.0000000 0.0000000 <wbr> <br> 0.0000000 0.0000000 1.0000000 <wbr> <br> 48 NUMBER OF SYMMETRY OPERATIONS <wbr> <br> 1 0 0 0.00000000 <wbr> <wbr> <br> 0 1 0 0.00000000 <wbr> <wbr> <br> 0 0 1 0.00000000 <wbr> <wbr> <br> <br>00000000 <wbr> <wbr> <br> 48 <br></div></div></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div class="gmail_extra"><br></div></div>
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