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<div dir="ltr">Hi</div><div dir="ltr"><br></div><div dir="ltr">As I have checked the QHA examples and scripts to find the previously reported error I have found that it comes up when I use the automatic k_point grid for the first scf step before going to phonon calculations. In other words for "AlAs" example of QHA if I use </div><div dir="ltr"><br></div><div dir="ltr">K_POINTS </div><div dir="ltr">2</div><div dir="ltr">0.25 0.25 0.25 1.0</div><div dir="ltr">0.25 0.25 0.75 3.0</div><div dir="ltr"><br></div><div dir="ltr">for the first scf step then follow the steps to calculate forces everything will go well and the projected.DOS calculated using the QHA script will start with zero as the first energy value. The QHA output at last will contain all useful data without seeing any error.</div><div dir="ltr"><br></div><div dir="ltr"># E DOS PDOS g_x g_y g_z </div><div dir="ltr"># 577 433.810525 0.750 </div><div dir="ltr"> 0.0000 0.000000 0.000000 0.000000 0.000000 0.000000 </div><div dir="ltr"> 0.7500 0.6475966E-06 0.3238196E-06 0.1163941E-06 0.2713201E-07 0.1802935E-06</div><div dir="ltr"> 1.5000 0.2590386E-05 0.1295364E-05 0.4579350E-06 0.1321398E-06 0.7052893E-06</div><div dir="ltr"> 2.2500 0.5828369E-05 0.2914762E-05 0.1013161E-05 0.3504412E-06 0.1551160E-05</div><div dir="ltr"> 3.0000 0.1036154E-04 0.5182142E-05 0.1770609E-05 0.7174537E-06 0.2694080E-05</div><div dir="ltr"> 3.7500 0.1618991E-04 0.8097633E-05 0.2718818E-05 0.1268595E-05 0.4110221E-05</div><div dir="ltr">...</div><div dir="ltr">...</div><div dir="ltr"><br></div><div dir="ltr">however when if I use </div><div dir="ltr"><br></div><div dir="ltr"> <span style="font-size: 12pt;">K_POINTS {automatic}</span></div><div dir="ltr"><span style="font-size: 12pt;">1 1 1 0 0 0</span></div><div dir="ltr"><span style="font-size: 12pt;"><br></span></div><div dir="ltr">for the first scf step then the forces will be calculated using the above steps well but the first lines of projected.DOS file will be like the following:</div><div dir="ltr"><br></div><div dir="ltr"> -451.7885 0.000000 0.000000 0.000000 0.000000 0.000000 </div><div dir="ltr"> -451.0385 0.2659484E-05 0.2640827E-05 0.6913697E-10 0.1629018E-05 0.1011741E-05 </div><div dir="ltr"> -450.2885 0.1063793E-04 0.1056255E-04 0.5530957E-09 0.6224662E-05 0.4337339E-05</div><div dir="ltr"> -449.5385 0.2364271E-04 0.2347348E-04 0.1867207E-08 0.1320890E-04 0.1026271E-04</div><div dir="ltr"> -448.7885 0.3863255E-04 0.3835310E-04 0.4449701E-08 0.2083587E-04 0.1751278E-04</div><div dir="ltr"> -448.0385 0.5414617E-04 0.5375039E-04 0.8455063E-08 0.2842326E-04 0.2531867E-04</div><div dir="ltr"> -447.2885 0.6722784E-04 0.6673165E-04 0.1254782E-07 0.3467821E-04 0.3204090E-04</div><div dir="ltr"> -446.5385 0.7755055E-04 0.7697291E-04 0.1612367E-07 0.3971922E-04 0.3723757E-04</div><div dir="ltr"> -445.7885 0.8678888E-04 0.8613661E-04 0.1932037E-07 0.4483708E-04 0.4128020E-04</div><div dir="ltr"> -445.0385 0.9734468E-04 0.9660628E-04 0.2367205E-07 0.5064258E-04 0.4594003E-04</div><div dir="ltr"><br></div><div dir="ltr">and the calculation stops and the following error appears</div><div dir="ltr"><br></div><div dir="ltr">At line 59 of file Atom_projected_properties.f90 (unit = 9, file = 'projected.DOS')</div><div dir="ltr">Fortran runtime error: Bad integer for item 1 in list input</div><div dir="ltr">At line 72 of file Mean_square_displacement.f90 (unit = 1, file = 'projected_DOS.Al')</div><div dir="ltr">Fortran runtime error: Bad integer for item 1 in list input</div><div dir="ltr">mv: cannot stat ‘Displacements’: No such file or directory</div><div dir="ltr">At line 59 of file Atom_projected_properties.f90 (unit = 9, file = 'projected.DOS')</div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr">As I repeated these examples several times I feel that the errors usually appear during such calculations are due to the data was written by the code in projected.DOS file since after this unsuccessful step the codes avoids writing correct data in QHA.out file as you can see in the following:</div><div dir="ltr"><br></div><div dir="ltr"># Zero vibration energy: 0.0053286085 (Ry/cell)</div><div dir="ltr"># Phonon DOS norm : 6.003801 ! 3N for check purpose, N number of atoms in the unit cell</div><div dir="ltr"># T in K, F_vib in Ry/cell, C_v in R (the universal gas constant by 3N modes), S in k_B </div><div dir="ltr">#</div><div dir="ltr"># T E_internal F_vibration Specific heat (C_v) Entropy</div><div dir="ltr">############################################################################################################</div><div dir="ltr"> 5.00 0.0064165812 NaN 0.0496987036 NaN</div><div dir="ltr"> 10.00 0.0064189839 NaN 0.1033803147 NaN</div><div dir="ltr"> 15.00 0.0064232830 NaN 0.1716487541 NaN</div><div dir="ltr"> 20.00 0.0064301112 NaN 0.2637484804 NaN</div><div dir="ltr"> 25.00 0.0064402248 NaN 0.3782100573 NaN</div><div dir="ltr"> 30.00 0.0064542300 NaN 0.5083987132 NaN</div><div dir="ltr"> 35.00 0.0064725269 NaN 0.6484869060 NaN</div><div dir="ltr"> 40.00 0.0064953682 NaN 0.7950192582 NaN</div><div dir="ltr"> 45.00 0.0065229292 NaN 0.9464193991 NaN</div><div dir="ltr"> 50.00 0.0065553529 NaN 1.1020800973 NaN</div><div dir="ltr"> 55.00 0.0065927687 NaN 1.2616421575 NaN</div><div dir="ltr"><br></div><div dir="ltr">I wonder if the code has some problems seeing NEGATIVE values of energy when I use k_point automatic or not ?</div><div dir="ltr">These negative values are not important for calculation of Thermodynamic properties !</div><div dir="ltr"><br></div><div dir="ltr">I appreciate any help in advance to solve this problem. </div><div dir="ltr"><span style="font-size: 12pt;"> </span></div><div dir="ltr"><br><div style="line-height:21px;color:rgb(68, 68, 68);font-size:15px;"><h5 style="font-size:15px;font-weight:normal;padding:0px;border:0px;"><font style="line-height:normal;" color="#333333" face="verdana, tahoma" size="2"><span style="line-height:19px;">-------------------------------------------------</span></font></h5><div><font style="line-height:normal;" color="#333333" face="verdana, tahoma" size="2"><span style="line-height:19px;">Alex Granov</span></font></div><h5 style="font-size:15px;font-weight:normal;padding:0px;border:0px;"><font style="line-height:normal;" color="#333333" face="verdana, tahoma"><span style="line-height:19px;"><font style="line-height:normal;" size="2">Ìîñêîâñêèé ôèçèêî-òåõíè÷åñêèé èíñòèòóò </font><font style="line-height:normal;" size="1">(</font></span></font><span style="line-height:1.5;color:rgb(51, 51, 51);font-family:verdana, tahoma;"><font style="line-height:normal;" size="1">MIPT)</font></span></h5></div><div style="line-height:21px;color:rgb(68, 68, 68);font-size:15px;"><h5 style="line-height:1.5;font-size:15px;font-weight:normal;padding:0px;border:0px;font-family:verdana, tahoma;color:rgb(51, 51, 51);"><font style="line-height:normal;" size="2">Moscow, Russia</font></h5></div></div>
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