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Hello, I'm facing the same problem with the less atoms when I was doing the lattice optimization. ERROR: Elk code version 4.3.06 started Info(readinput): parameters set by highq option rgkmax : 8.000000000 gmaxvr : 20.00000000 trimvg : T lmaxapw : 10 lmaxmat : 8 lmaxo : 8 lmaxi : 4 fracinr : 0.5000000000E-02 nrmtscf : 1.500000000 nxlo : 2 radkpt : 50.00000000 autokpt : T vkloff : 0.000000000 0.000000000 0.000000000 nempty0 : 10.00000000 epspot : 0.1000000000E-06 epsengy : 0.1000000000E-04 epsforce...

I'm facing the same problem with the less atom in NbO2. There is 400GB data storage is empty. I don't understand how to solve it, please halp me find the problem. Here is the error: ERROR: Info(elk): current task : 0 Info(checkmt): reduced muffin-tin radius of species 1 (Nb) from 2.6000 to 1.5029 Info(checkmt): reduced muffin-tin radius of species 2 (O) from 1.8000 to 1.0405 Info(findsymcrys): atomic basis shift (lattice) : -0.1250000000 0.2500000000 -0.7500000000 See GEOMETRY.OUT for new atomic...

Hello Vitaliy Romaka, Thanks for responding and Sorry for late reply, but I can't plot the correct 3D charge density plot from RHO3D.OUT. Can you please tell me how do I plot the 3D charge density.? Thanks in advance Vijay

Hello Vitaliy Romaka, Thanks for responding and Sorry for late reply, but I can't plot the correct 3D charge density plot from RHO3D.OUT. Can you please tell me how do I plot the 3D charge density.?

Dear users, From task 33 and 53, I generated the 3d plot data of electron localisation function(ELF3D.OUT) and charge density (RHO3D.OUT). In the output data file, the 4th column which is represent the chager density having the large value at origin, similarly ELF get the smaller value (0.7445323085E-15). Is there any mistake in my calculation? Thank you in advance. RHO3D.OUT 60 60 60 : grid size 0.000000000 0.000000000 0.000000000 31544.99503 0.1344873500 0.000000000 0.000000000 165.6341088 0.2689747000...

Thank you Eike. I'm use it as you say but I want to know can we tune the Band gap with the value of U in DFT+U calculation. The band gap is not well when I'm not using the spinpol=true, what is a correct way to calculation, please guide me. Thank you

Dear Developers, I'm working on Cu2O and using the GGA-PBE calculation I'm not getting the correct band gap, so from other paper references, I'm using GGA+U. The parameters are U=6eV and J=1eV from VASP code, but from elk I cann't find the correct bandgap of it, which is 2.17 eV(experimental). what is wrong in my calculation please guide me. ELK.IN tasks 0 xctype 20, 0, 0 dft+u 2 1 : dftu, inpdftu 1 2 0.22049 0.036748 : is, l, U, J spinpol .true. avec 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000...

Dear Developer's I want to calculate HSC06, but when I try to calculate this error are occur's. xctype 100, 60, 428 integer, parameter :: XC_HYB_GGA_XC_HSE06 = 428 ! the 2006 version of the screened hybrid HSE I tried many exchange with HSC06 correlation, but every time the convergence not found. Please tell me how can I choose the right exchange for HSC06 correlation. Thank You ERROR: Warning(occupy): minimum eigenvalue less than minimum linearisation energy : -121016412.4 -2.615200000 for s.c....