This warning concerns the forces which are used for the optimization of the position of atoms. So, I guess that you are optimizing the position of atoms, which should not be (and can not be) done with mBJ since mBJ is only a potential (no associated energy) that should be used only for band structure. Run a mBJ calculation only at a fixed geometry (GGA or experimental, etc.).
F. Tran On Tuesday 2016-05-24 13:42, Yedu Kondalu wrote:
Date: Tue, 24 May 2016 13:42:57 From: Yedu Kondalu <nykond...@gmail.com> Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> To: wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] Warnings in TB-mBJ calculation but not in (LDA/GGA) calculation 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 <nykond...@gmail.com> 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
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