Thanks a lot sir ... On Wed, May 25, 2016 at 4:50 PM, Yedu Kondalu <[email protected]> wrote:
> Dear sir, > > Thank you for your suggestions. Shall we proceed by ignoring this > warning for TB-mBJ calculation followed by BS, DOS and optical properties ? > > Regards > N. Yedukondalu > ACRHEM, UOH, India > > > On Wed, May 25, 2016 at 11:20 AM, Yedu Kondalu <[email protected]> > wrote: > >> Dear Prof. P. Blaha and L. Marks, >> >> 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. >> >> The calculation steps are as follows. >> >> 1. We have considered the experimental data and generated the structure >> file >> >> 2. Run the scf calculation using PBE-GGA functional (run_lapw -p) >> >> 3. grep :ENE *.scf and output is as follows >> :ENE : ********** TOTAL ENERGY IN Ry = -238079.63530762 >> :ENE : ********** TOTAL ENERGY IN Ry = -238079.59196930 >> :ENE : ********** TOTAL ENERGY IN Ry = -238079.53399613 >> :ENE : ********** TOTAL ENERGY IN Ry = -238079.49597756 >> :ENE : ********** TOTAL ENERGY IN Ry = -238079.48895398 >> :ENE : ********** TOTAL ENERGY IN Ry = -238079.47569936 >> :ENE : ********** TOTAL ENERGY IN Ry = -238079.47476139 >> :ENE : ********** TOTAL ENERGY IN Ry = -238079.47440358 >> :ENE : ********** TOTAL ENERGY IN Ry = -238079.47403481 >> :ENE : ********** TOTAL ENERGY IN Ry = -238079.47393279 >> :ENE : ********** TOTAL ENERGY IN Ry = -238079.47382999 >> :ENE : ********** TOTAL ENERGY IN Ry = -238079.47378943 >> :ENE : ********** TOTAL ENERGY IN Ry = -238079.47377872 >> >> 4. init_mbj_lapw -> run one iteration using run_lapw -p -NI -i 1 >> >> 5. init_mbj_lapw -> chosen 0 for original mBJ parametrization >> >> 6. Edit the case.inm file by replacing MSR1 -> PRATT and mixing factor >> 0.2 -> 0.3 >> >> 7. run_lapw -p -NI -i 100 and the output is as follows >> :ENE : *WARNING** TOTAL ENERGY IN Ry = -237914.78050225 >> :ENE : *WARNING** TOTAL ENERGY IN Ry = -237914.29287377 >> :ENE : *WARNING** TOTAL ENERGY IN Ry = -237913.99063087 >> :ENE : *WARNING** TOTAL ENERGY IN Ry = -237913.77789778 >> :ENE : *WARNING** TOTAL ENERGY IN Ry = -237913.64136096 >> :ENE : *WARNING** TOTAL ENERGY IN Ry = -237913.53375209 >> :ENE : *WARNING** TOTAL ENERGY IN Ry = -237913.47426784 >> :ENE : *WARNING** TOTAL ENERGY IN Ry = -237913.41719973 >> >> ------------------------------------------------------------------------------------------------------ >> warning started from the initial step of mbJ calculation and remains till >> end of the calculation. >> >> The corresponding warning printed in the scf file given as follows >> >> grep -e :WARN *.scf >> >> :WARN FCORE for atom 1 not converged at RMT. Estimated inaccuracy: >> 0.1330 mRy/bohr >> :WARN FCORE for atom 2 not converged at RMT. Estimated inaccuracy: >> 0.1299 mRy/bohr >> :WARN FCORE for atom 3 not converged at RMT. Estimated inaccuracy: >> 0.3154 mRy/bohr >> :WARN FCORE for atom 4 not converged at RMT. Estimated inaccuracy: >> 0.2658 mRy/bohr >> :WARN FCORE for atom 5 not converged at RMT. Estimated inaccuracy: >> 0.2669 mRy/bohr >> :WARN FCORE for atom 6 not converged at RMT. Estimated inaccuracy: >> 0.3118 mRy/bohr >> >> ---------------------------------------------------------------------------------------------------------------------------------------- >> >> Also the experimental structure file is attached for your kind reference. >> Please find the attachment. >> >> Kindly help us in resolving the above issue. >> >> Thanking you sir, >> >> Regards >> N. Yedukondalu, >> ACRHEM, UOH, India >> >> On Tue, May 24, 2016 at 5:12 PM, Yedu Kondalu <[email protected]> >> wrote: >> >>> Dear sir, >>> >>> Here are the warning in the SCF file while running TB-mBJ calculation. >>> >>> grep -e :WARN *.scf >>> >>> :WARN FCORE for atom 1 not converged at RMT. Estimated inaccuracy: >>> 0.1184 mRy/bohr >>> :WARN FCORE for atom 2 not converged at RMT. Estimated inaccuracy: >>> 0.3456 mRy/bohr >>> :WARN FCORE for atom 3 not converged at RMT. Estimated inaccuracy: >>> 0.2879 mRy/bohr >>> :WARN FCORE for atom 4 not converged at RMT. Estimated inaccuracy: >>> 0.1170 mRy/bohr >>> :WARN FCORE for atom 5 not converged at RMT. Estimated inaccuracy: >>> 0.2888 mRy/bohr >>> :WARN FCORE for atom 6 not converged at RMT. Estimated inaccuracy: >>> 0.3401 mRy/bohr >>> >>> >>> grep :ENE *.scf >>> >>> :ENE : ********** TOTAL ENERGY IN Ry = -238077.92106926 >>> :ENE : ********** TOTAL ENERGY IN Ry = -238077.88615877 >>> :ENE : ********** TOTAL ENERGY IN Ry = -238077.83389420 >>> :ENE : ********** TOTAL ENERGY IN Ry = -238077.80209222 >>> :ENE : ********** TOTAL ENERGY IN Ry = -238077.79086646 >>> :ENE : ********** TOTAL ENERGY IN Ry = -238077.77803982 >>> :ENE : ********** TOTAL ENERGY IN Ry = -238077.77699976 >>> :ENE : ********** TOTAL ENERGY IN Ry = -238077.77646892 >>> :ENE : ********** TOTAL ENERGY IN Ry = -238077.77629528 >>> :ENE : ********** TOTAL ENERGY IN Ry = -238077.77610768 >>> :ENE : ********** TOTAL ENERGY IN Ry = -238077.77607630 >>> :ENE : ********** TOTAL ENERGY IN Ry = -238077.77603251 >>> :ENE : ********** TOTAL ENERGY IN Ry = -238077.77601900 >>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -237913.10481970 >>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -237912.58423592 >>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -237912.26250577 >>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -237912.04291171 >>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -237911.89361189 >>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -237911.78337650 >>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -237911.70786686 >>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -237911.64791205 >>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -237911.60856615 >>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -237911.57382848 >>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -237911.55377846 >>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -237911.53263201 >>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -237911.52423892 >>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -237911.51178371 >>> >>> ...................................................................................................... >>> >>> ...................................................................................................... >>> >>> >>> Best regards >>> N. Yedukondalu >>> ACRHEM, University of Hyderabad. >>> Hyderabad, India. >>> >>> >>> >>> >>> >>> >>> >>> >>> >>> On Tue, May 24, 2016 at 3:48 PM, Yedu Kondalu <[email protected]> >>> wrote: >>> >>>> Dear Prof. P. Blaha and wien2k users, >>>> >>>> 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. >>>> >>>> We also attempted to solve this problem by following some >>>> suggestions from you previously for HfO2 system ( >>>> http://wien.zeus.theochem.tuwien.ac.narkive.com/dXWnRjph/fcore-not-converged-at-rmt-warnings) >>>> but still warning remains the same. So, we kindly request you to suggest us >>>> a way to solve this problem. >>>> >>>> We also attached the structure file for your kind reference. Please >>>> find the attachment. >>>> >>>> Thanking you sir, >>>> >>>> Best regards >>>> N. Yedukondalu >>>> ACRHEM, University of Hyderabad. >>>> Hyderabad, India. >>>> >>>> >>>> >>>> >>>> >>>> >>> >>> >>> >>> -- >>> Regards >>> Neelam Yedukondalu, Research scholar >>> C/O Dr. G. S. Vaitheeswaran >>> ACRHEM, University of Hyderabad >>> Hyderabad - 500046, A.P, India. >>> Mobile No : 9490782129 >>> >>> >> >> >> -- >> Regards >> Neelam Yedukondalu, Research scholar >> C/O Dr. G. S. Vaitheeswaran >> ACRHEM, University of Hyderabad >> Hyderabad - 500046, A.P, India. >> Mobile No : 9490782129 >> >> > > > -- > Regards > Neelam Yedukondalu, Research scholar > C/O Dr. G. S. Vaitheeswaran > ACRHEM, University of Hyderabad > Hyderabad - 500046, A.P, India. > Mobile No : 9490782129 > > -- Regards Neelam Yedukondalu, Research scholar C/O Dr. G. S. Vaitheeswaran ACRHEM, University of Hyderabad Hyderabad - 500046, A.P, India. Mobile No : 9490782129
_______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html
