[Wien] LDA+U and Supercell: TETRA or ROOT in case.in2c?

lapwdm needs the occupation numbers in the *weigh* files and without looking into the code I'm not sure if they are produced by lapw2 with option ROOT. My advise: use TETRA or TEMP. Rolando Larico Mamani schrieb: Dear Prof. Blaha, Thank you very much for your help. I still have a doubt

[Wien] LDA+U and Supercell: TETRA or ROOT in case.in2c?

I have not used ROOT for several years! Use TETRA or TEMP. The choice between them is sometimes a matter of taste. Personally I prefer TETRA (since in principle it gives the correct occupation at T=0. However, it may require more k-points, TEMP definitely helps scf-convergence (the larger

[Wien] LDA+U and Supercell: TETRA or ROOT in case.in2c?

Dear Prof. Blaha, Thank you very much for your help. I still have a doubt about it earlier. Professor Blaha, when using LDA+U approximation, the results of the my calculations for semiconductors materials are different if I use TETRA or ROOT. Which one is correct? Calculations with LDA+U

[Wien] LDA+U and Supercell: TETRA or ROOT in case.in2c?

Dear Prof. Blaha and Wien-users, I use a supercell of 72 atoms to my calculations of semiconductors (GaN), in this case I use a few k's points (1 and 2) and in my case.in2c I use ROOT. So, to an LDA+U calculation (U in Ga) is necessary to change for TETRA in case.in2c? Best regards, --