[Wien] Band structure calculation

In an calculation with PBE xc, energy values are coming without any warning and the error files are generating but are completely empty. Whereas band structure calculation is being interrupted due to lapw1 error, shown in follow. LAPW1 - Error 0.140u 0.015s 0:00.15 100.0%0+0k 0+5136io

Re: [Wien] B3LYP calculation

Sorry, the in0 file is following, not the previous one. *in0 file* TOT XC_B3LYP (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS) NR2V IFFT (R2V) 40 40 402.00 1min IFFT-parameters, enhancement factor, iprint *Best Regards,* *Santanu Pathak* *Senior Research Fellow

Re: [Wien] B3LYP calculation

------***- *Best Regards,* *Santanu Pathak* *Senior Research Fellow* *Variable Energy Cyclotron Centre* *1/AF Bidhan Nagar, Kolkata-700064, India* *Phone no.: 033-2318-4460 / **09163419475* [image: Mailtrack] <https://mailtrack.io?utm_source=gmail_med

[Wien] B3LYP calculation

the solution? LAPW0 END LAPW0 END *cp: cannot stat âTadop_neut_relax_PBE_K100.kgen_ibzâ: No such file or directorycp: cannot stat âTadop_neut_relax_PBE_K100.klist_ibzâ: No such file or directory* LAPW1 END LAPW2 END CORE END OPEN FAILED > stop error *Best Regards,* *Santanu Pathak* *Sen

Re: [Wien] WARNING in CHARGED CELL calculation

an energy correction like C Q**2/(L eps) is not included (PRB51,4014; PRB73,35215) How can this WARNING be taken care of? Thank you. *Best Regards,* *Santanu Pathak* *Senior Research Fellow* *Variable Energy Cyclotron Centre* *1/AF Bidhan Nagar, Kolkata-700064, India* On Wed, Mar 6

[Wien] 'DIR WRONG' error in electron density plotting

] Therefore electron density plot is not formed as shown below. [image: image.png] How can this problem be solved? Kindly let me know if any further detail is needed about the scf run or structure for solving the problem. Thank you. *Best Regards, * *Santanu Pathak* *Senior Research Fellow* *Variable