<div dir="ltr">If I accept new structure with 0% reduction in rmt for all three cases (eos. tetra. rhomb), I am getting nn problem also the calculated pressure is also not in agreement as given in the tutorial:<br><br>eos_<br>tetra_<br>rhomb_<br> ***************************************<br> ***************************************<br> We are calculating elastic tensor for<br> F Cubic phase:<br> blebleble <br> At volume:<br> 126.43 bohr^3 per formula<br> ***************************************<br> ***************************************<br> <br> <br> *****************************<br>Birch Murnaghan fit done<br><br>At volume= 126.43 bohr^3<br>Pressure is: -.000357 a.u. or -5.249 GPa # It should be 0.018 GPa<br>Bulk modulus is: -.001122 a.u or -16.509 GPa=(C11+2C12)/3 <br> *****************************<br> <br>Hit return to continue<br><br> ****************************************<br>Polynomial fit or tetragonal strain done<br>A RMS of NaN was achieved using a polynome of degree : 4<br><br>At volume= 126.43 bohr^3<br>C11-C12 is: NaN a.u or NaN GPa<br> ****************************************<br> <br>Hit return to continue<br><br> ******************************************<br>Polynomial fit or rhombohedral strain done<br>A RMS of NaN was achieved using a polynome of degree : 4<br><br>At volume= 126.43 bohr^3<br>C11+2C12+4C44 is: NaN a.u or NaN GPa<br> ****************************************<br> <br>Hit return to continue<br><br> c44= NaN a.u. or NaN GPa<br> c11= NaN a.u. or NaN GPa<br> c12= NaN a.u. or NaN GPa<br> Analyze done.....<br><br>**********************************<br>******** Plotting results ********<br>**********************************<br><br>press RETURN to continue<br>Warning: empty x range [126.426:126.426], adjusting to [125.162:127.691]<br><br>Do you want a hardcopy? (y/N)<br>press RETURN to continue<br>Warning: empty x range [-0.294068:-0.294068], adjusting to [-0.297009:-0.291127]<br><br>Do you want a hardcopy? (y/N)<br>press RETURN to continue<br>Warning: empty x range [0.005:0.005], adjusting to [0.00495:0.00505]<br><br>Do you want a hardcopy? (y/N)<br>mv: No match.<br>Have a good day...<br><br><br></div><div class="gmail_extra"><br><div class="gmail_quote">On Sat, Nov 11, 2017 at 3:19 PM, fatima DFT <span dir="ltr"><<a href="mailto:fatimadft5@gmail.com" target="_blank">fatimadft5@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"><div><div><div><div><div><div><div><div>Dear Users,<br></div><div><br></div><div>I have two questions on elastic properties (for confirmation so that we do not do any mistake):</div><div><br></div>I am running MgO-B1 case for elastic properties using optimized lattice parameters (below is strut file).<br><br></div>When I do init_elast_lapw then it goes to three initialization process (eos, rhob and tetra).<br><br></div>[As I too optimized lattice parameter and atomic positioned are at high symmetric positions so I do not need to relax or optimized the structure.]<br></div>I give 0% reduction, LDA, 1000 k-point. RMT=1.98 for Mg and O.<br><br></div>For eos initialization I do not see any structural changed but when I move to "RHOMBOHEDRAL CALCULATIONS" and "TETRAGONAL CALCULATIONS" the program suggests new SG, 166 and 139, respectively and the " the default k-points (in case of eos it was: 1000(47)) increase to 110 and 102 (IBZ) at 1000 total k-points <br></div><div><br></div><div><br></div><div>Q.1<br></div><div>Should I proceed with this new SG or not? My understanding says that I should accept new structure to take the induced strain into effect calculations.</div><div><br></div><div>If I use the new detected SG then the number of k-points reduce it? 110 and 102 may be too much (for complex cases). stuck!!!</div><div><br></div><div>Q2. To run all three cases on same time, copy case__* struct and *.job files in respective dir, comment cd (line no. 4) and cp (line nuber 7) and run eos.job, tetra.job and rhomb.job <br></div><div>in respective dir in three separate terminals. Is it okay?<br></div><div><br></div></div><div>MgO-B1 <wbr> <wbr> <br>F LATTICE,NONEQUIV.ATOMS: 2 225 Fm-3m <wbr> <br> RELA <wbr> <wbr> <br> 7.967085 7.967085 7.967085 90.000000 90.000000 90.000000 <br>ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000<br> MULT= 1 ISPLIT= 2<br>Mg1 NPT= 781 R0=0.00010000 RMT= 1.9800 Z: 12.0 <br>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br> 0.0000000 1.0000000 0.0000000<br> 0.0000000 0.0000000 1.0000000<br>ATOM 2: X=0.50000000 Y=0.00000000 Z=0.00000000<br> MULT= 1 ISPLIT= 2<br>O 1 NPT= 781 R0=0.00010000 RMT= 1.9800 Z: 8.0 <br>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br> 0.0000000 1.0000000 0.0000000<br> 0.0000000 0.0000000 1.0000000<br> 48 NUMBER OF SYMMETRY OPERATIONS<br> 1 0 0 0.00000000<br> 0 1 0 0.00000000<br> 0 0 1 0.00000000<br> 1<br>-1 0 0 0.00000000<br> 0-1 0 0.00000000<br> 0 0 1 0.00000000<br> 2<br>-1 0 0 0.00000000<br> 0 1 0 0.00000000<br> 0 0-1 0.00000000<br> 3<br> 1 0 0 0.00000000<br> 0-1 0 0.00000000<br> 0 0-1 0.00000000<br> 4<br> 0 0 1 0.00000000<br> 1 0 0 0.00000000<br> 0 1 0 0.00000000<br> 5<br> 0 0 1 0.00000000<br>-1 0 0 0.00000000<br> 0-1 0 0.00000000<br> 6<br> 0 0-1 0.00000000<br>-1 0 0 0.00000000<br> 0 1 0 0.00000000<br> 7<br> 0 0-1 0.00000000<br> 1 0 0 0.00000000<br> 0-1 0 0.00000000<br> 8<br> 0 1 0 0.00000000<br> 0 0 1 0.00000000<br> 1 0 0 0.00000000<br> 9<br> 0-1 0 0.00000000<br> 0 0 1 0.00000000<br>-1 0 0 0.00000000<br> 10<br> 0 1 0 0.00000000<br> 0 0-1 0.00000000<br>-1 0 0 0.00000000<br> 11<br> 0-1 0 0.00000000<br> 0 0-1 0.00000000<br> 1 0 0 0.00000000<br> 12<br> 0 1 0 0.00000000<br> 1 0 0 0.00000000<br> 0 0-1 0.00000000<br> 13<br> 0-1 0 0.00000000<br>-1 0 0 0.00000000<br> 0 0-1 0.00000000<br> 14<br> 0 1 0 0.00000000<br>-1 0 0 0.00000000<br> 0 0 1 0.00000000<br> 15<br> 0-1 0 0.00000000<br> 1 0 0 0.00000000<br> 0 0 1 0.00000000<br> 16<br> 1 0 0 0.00000000<br> 0 0 1 0.00000000<br> 0-1 0 0.00000000<br> 17<br>-1 0 0 0.00000000<br> 0 0 1 0.00000000<br> 0 1 0 0.00000000<br> 18<br>-1 0 0 0.00000000<br> 0 0-1 0.00000000<br> 0-1 0 0.00000000<br> 19<br> 1 0 0 0.00000000<br> 0 0-1 0.00000000<br> 0 1 0 0.00000000<br> 20<br> 0 0 1 0.00000000<br> 0 1 0 0.00000000<br>-1 0 0 0.00000000<br> 21<br> 0 0 1 0.00000000<br> 0-1 0 0.00000000<br> 1 0 0 0.00000000<br> 22<br> 0 0-1 0.00000000<br> 0 1 0 0.00000000<br> 1 0 0 0.00000000<br> 23<br> 0 0-1 0.00000000<br> 0-1 0 0.00000000<br>-1 0 0 0.00000000<br> 24<br>-1 0 0 0.00000000<br> 0-1 0 0.00000000<br> 0 0-1 0.00000000<br> 25<br> 1 0 0 0.00000000<br> 0 1 0 0.00000000<br> 0 0-1 0.00000000<br> 26<br> 1 0 0 0.00000000<br> 0-1 0 0.00000000<br> 0 0 1 0.00000000<br> 27<br>-1 0 0 0.00000000<br> 0 1 0 0.00000000<br> 0 0 1 0.00000000<br> 28<br> 0 0-1 0.00000000<br>-1 0 0 0.00000000<br> 0-1 0 0.00000000<br> 29<br> 0 0-1 0.00000000<br> 1 0 0 0.00000000<br> 0 1 0 0.00000000<br> 30<br> 0 0 1 0.00000000<br> 1 0 0 0.00000000<br> 0-1 0 0.00000000<br> 31<br> 0 0 1 0.00000000<br>-1 0 0 0.00000000<br> 0 1 0 0.00000000<br> 32<br> 0-1 0 0.00000000<br> 0 0-1 0.00000000<br>-1 0 0 0.00000000<br> 33<br> 0 1 0 0.00000000<br> 0 0-1 0.00000000<br> 1 0 0 0.00000000<br> 34<br> 0-1 0 0.00000000<br> 0 0 1 0.00000000<br> 1 0 0 0.00000000<br> 35<br> 0 1 0 0.00000000<br> 0 0 1 0.00000000<br>-1 0 0 0.00000000<br> 36<br> 0-1 0 0.00000000<br>-1 0 0 0.00000000<br> 0 0 1 0.00000000<br> 37<br> 0 1 0 0.00000000<br> 1 0 0 0.00000000<br> 0 0 1 0.00000000<br> 38<br> 0-1 0 0.00000000<br> 1 0 0 0.00000000<br> 0 0-1 0.00000000<br> 39<br> 0 1 0 0.00000000<br>-1 0 0 0.00000000<br> 0 0-1 0.00000000<br> 40<br>-1 0 0 0.00000000<br> 0 0-1 0.00000000<br> 0 1 0 0.00000000<br> 41<br> 1 0 0 0.00000000<br> 0 0-1 0.00000000<br> 0-1 0 0.00000000<br> 42<br> 1 0 0 0.00000000<br> 0 0 1 0.00000000<br> 0 1 0 0.00000000<br> 43<br>-1 0 0 0.00000000<br> 0 0 1 0.00000000<br> 0-1 0 0.00000000<br> 44<br> 0 0-1 0.00000000<br> 0-1 0 0.00000000<br> 1 0 0 0.00000000<br> 45<br> 0 0-1 0.00000000<br> 0 1 0 0.00000000<br>-1 0 0 0.00000000<br> 46<br> 0 0 1 0.00000000<br> 0-1 0 0.00000000<br>-1 0 0 0.00000000<br> 47<br> 0 0 1 0.00000000<br> 0 1 0 0.00000000<br> 1 0 0 0.00000000<br> 48<br><br></div><div><br><br></div>Regards<span class="HOEnZb"><font color="#888888"><br></font></span></div><span class="HOEnZb"><font color="#888888">Fatima<br><div><div><br><br><br><br><br><div><div><div><br></div></div></div></div></div></font></span></div>
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