<meta http-equiv="Content-Type" content="text/html; charset=utf-8"><div dir="ltr"><div><div><div><div><div><div><div><div><div><div><div><div><div><div><div>Dear Prof. P. Blaha and L. Marks,<br><br></div> Thank you so much your quick replies. We did not do any optimization/minimization of positions of atoms for the investigate compound. We performed on the scf followed by mBJ calculation.<br><br>The calculation steps are as follows.<br><br></div>1. We have considered the experimental data and generated the structure file<br><br></div>2. Run the scf calculation using PBE-GGA functional (run_lapw -p)<br><br></div>3. grep :ENE *.scf and output is as follows<br>:ENE : ********** TOTAL ENERGY IN Ry = -238079.63530762<br>:ENE : ********** TOTAL ENERGY IN Ry = -238079.59196930<br>:ENE : ********** TOTAL ENERGY IN Ry = -238079.53399613<br>:ENE : ********** TOTAL ENERGY IN Ry = -238079.49597756<br>:ENE : ********** TOTAL ENERGY IN Ry = -238079.48895398<br>:ENE : ********** TOTAL ENERGY IN Ry = -238079.47569936<br>:ENE : ********** TOTAL ENERGY IN Ry = -238079.47476139<br>:ENE : ********** TOTAL ENERGY IN Ry = -238079.47440358<br>:ENE : ********** TOTAL ENERGY IN Ry = -238079.47403481<br>:ENE : ********** TOTAL ENERGY IN Ry = -238079.47393279<br>:ENE : ********** TOTAL ENERGY IN Ry = -238079.47382999<br>:ENE : ********** TOTAL ENERGY IN Ry = -238079.47378943<br>:ENE : ********** TOTAL ENERGY IN Ry = -238079.47377872<br><br></div>4. init_mbj_lapw -> run one iteration using run_lapw -p -NI -i 1<br><br></div>5. init_mbj_lapw -> chosen 0 for original mBJ parametrization<br><br></div>6. Edit the case.inm file by replacing MSR1 -> PRATT and mixing factor 0.2 -> 0.3<br><br>7. run_lapw -p -NI -i 100 and the output is as follows<br>:ENE : *WARNING** TOTAL ENERGY IN Ry = -237914.78050225<br>:ENE : *WARNING** TOTAL ENERGY IN Ry = -237914.29287377<br>:ENE : *WARNING** TOTAL ENERGY IN Ry = -237913.99063087<br>:ENE : *WARNING** TOTAL ENERGY IN Ry = -237913.77789778<br>:ENE : *WARNING** TOTAL ENERGY IN Ry = -237913.64136096<br>:ENE : *WARNING** TOTAL ENERGY IN Ry = -237913.53375209<br>:ENE : *WARNING** TOTAL ENERGY IN Ry = -237913.47426784<br>:ENE : *WARNING** TOTAL ENERGY IN Ry = -237913.41719973<br>------------------------------------------------------------------------------------------------------<br></div>warning started from the initial step of mbJ calculation and remains till end of the calculation.<br><br></div><div>The corresponding warning printed in the scf file given as follows <br><br>grep -e :WARN *.scf<br></div><br>:WARN FCORE for atom 1 not converged at RMT. Estimated inaccuracy: 0.1330 mRy/bohr<br>:WARN FCORE for atom 2 not converged at RMT. Estimated inaccuracy: 0.1299 mRy/bohr<br>:WARN FCORE for atom 3 not converged at RMT. Estimated inaccuracy: 0.3154 mRy/bohr<br>:WARN FCORE for atom 4 not converged at RMT. Estimated inaccuracy: 0.2658 mRy/bohr<br>:WARN FCORE for atom 5 not converged at RMT. Estimated inaccuracy: 0.2669 mRy/bohr<br>:WARN FCORE for atom 6 not converged at RMT. Estimated inaccuracy: 0.3118 mRy/bohr<br>----------------------------------------------------------------------------------------------------------------------------------------<br><br></div>Also the experimental structure file is attached for your kind reference. Please find the attachment.<br><br></div>Kindly help us in resolving the above issue. <br><br></div>Thanking you sir,<br><br></div>Regards<br></div>N. Yedukondalu,<br></div>ACRHEM, UOH, India<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Tue, May 24, 2016 at 5:12 PM, Yedu Kondalu <span dir="ltr"><<a href="mailto:nykondalu@gmail.com" target="_blank">nykondalu@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>Dear sir,<br><br></div> Here are the warning in the SCF file while running TB-mBJ calculation.<br><br></div><div>grep -e :WARN *.scf<br></div><div><br>:WARN FCORE for atom 1 not converged at RMT. Estimated inaccuracy: 0.1184 mRy/bohr<br>:WARN FCORE for atom 2 not converged at RMT. Estimated inaccuracy: 0.3456 mRy/bohr<br>:WARN FCORE for atom 3 not converged at RMT. Estimated inaccuracy: 0.2879 mRy/bohr<br>:WARN FCORE for atom 4 not converged at RMT. Estimated inaccuracy: 0.1170 mRy/bohr<br>:WARN FCORE for atom 5 not converged at RMT. Estimated inaccuracy: 0.2888 mRy/bohr<br>:WARN FCORE for atom 6 not converged at RMT. Estimated inaccuracy: 0.3401 mRy/bohr<br><br><br>grep :ENE *.scf<br><br></div>:ENE : ********** TOTAL ENERGY IN Ry = -238077.92106926<br>:ENE : ********** TOTAL ENERGY IN Ry = -238077.88615877<br>:ENE : ********** TOTAL ENERGY IN Ry = -238077.83389420<br>:ENE : ********** TOTAL ENERGY IN Ry = -238077.80209222<br>:ENE : ********** TOTAL ENERGY IN Ry = -238077.79086646<br>:ENE : ********** TOTAL ENERGY IN Ry = -238077.77803982<br>:ENE : ********** TOTAL ENERGY IN Ry = -238077.77699976<br>:ENE : ********** TOTAL ENERGY IN Ry = -238077.77646892<br>:ENE : ********** TOTAL ENERGY IN Ry = -238077.77629528<br>:ENE : ********** TOTAL ENERGY IN Ry = -238077.77610768<br>:ENE : ********** TOTAL ENERGY IN Ry = -238077.77607630<br>:ENE : ********** TOTAL ENERGY IN Ry = -238077.77603251<br>:ENE : ********** TOTAL ENERGY IN Ry = -238077.77601900<br>:ENE : *WARNING** TOTAL ENERGY IN Ry = -237913.10481970<br>:ENE : *WARNING** TOTAL ENERGY IN Ry = -237912.58423592<br>:ENE : *WARNING** TOTAL ENERGY IN Ry = -237912.26250577<br>:ENE : *WARNING** TOTAL ENERGY IN Ry = -237912.04291171<br>:ENE : *WARNING** TOTAL ENERGY IN Ry = -237911.89361189<br>:ENE : *WARNING** TOTAL ENERGY IN Ry = -237911.78337650<br>:ENE : *WARNING** TOTAL ENERGY IN Ry = -237911.70786686<br>:ENE : *WARNING** TOTAL ENERGY IN Ry = -237911.64791205<br>:ENE : *WARNING** TOTAL ENERGY IN Ry = -237911.60856615<br>:ENE : *WARNING** TOTAL ENERGY IN Ry = -237911.57382848<br>:ENE : *WARNING** TOTAL ENERGY IN Ry = -237911.55377846<br>:ENE : *WARNING** TOTAL ENERGY IN Ry = -237911.53263201<br>:ENE : *WARNING** TOTAL ENERGY IN Ry = -237911.52423892<br>:ENE : *WARNING** TOTAL ENERGY IN Ry = -237911.51178371<br>......................................................................................................<br>......................................................................................................<br><br><br></div><span class="">Best regards<br>N. Yedukondalu<br>ACRHEM, University of Hyderabad.<br>Hyderabad, India.<br><br><br><div><br><div><br><br><br> <br><br></div></div></span></div><div class="gmail_extra"><div><div class="h5"><br><div class="gmail_quote">On Tue, May 24, 2016 at 3:48 PM, Yedu Kondalu <span dir="ltr"><<a href="mailto:nykondalu@gmail.com" target="_blank">nykondalu@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>Dear Prof. P. Blaha and wien2k users,<br><br></div> We are doing electronic structure calculations for MX2 type compound. As a first step we performed the scf calculation and it is completed successfully without any warning in the total energy. As a next step, we did TB-mBJ calculation to get reliable band gap. However, we end up with warnings in scf file for the total energies till end of the calculations. <br><br></div> We also attempted to solve this problem by following some suggestions from you previously for HfO2 system (<a href="http://wien.zeus.theochem.tuwien.ac.narkive.com/dXWnRjph/fcore-not-converged-at-rmt-warnings" target="_blank">http://wien.zeus.theochem.tuwien.ac.narkive.com/dXWnRjph/fcore-not-converged-at-rmt-warnings</a>) but still warning remains the same. So, we kindly request you to suggest us a way to solve this problem. <br><br></div><div>We also attached the structure file for your kind reference. Please find the attachment.<br></div><div><br></div>Thanking you sir,<br><br></div>Best regards<br></div>N. Yedukondalu<br></div>ACRHEM, University of Hyderabad.<br></div>Hyderabad, India.<br><div><div><div><div><div><br> <br><div><div><div> <br><br> <br></div></div></div></div></div></div></div></div></div>
</blockquote></div><br><br clear="all"><br></div></div><span class="HOEnZb"><font color="#888888">-- <br><div> Regards<br>Neelam Yedukondalu, Research scholar <br> C/O Dr. G. S. Vaitheeswaran<br>ACRHEM, University of Hyderabad<br> Hyderabad - 500046, A.P, India.<br> Mobile No : 9490782129 <br><br></div>
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</blockquote></div><br><br clear="all"><br>-- <br><div class="gmail_signature"> Regards<br>Neelam Yedukondalu, Research scholar <br> C/O Dr. G. S. Vaitheeswaran<br>ACRHEM, University of Hyderabad<br> Hyderabad - 500046, A.P, India.<br> Mobile No : 9490782129 <br><br></div>
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