Hello, I guess the error is coming from the fact that you have two different xc functionals coming from the two pseudos (PBE and PBESOL), so the program doesn't know which one to choose.
Cheers, Fabrizio ________________________________ From: users <[email protected]> on behalf of Levin Rojas, Natalia <[email protected]> Sent: Tuesday, November 22, 2022 11:04 AM To: [email protected] <[email protected]> Subject: [QE-users] conflicting values for igcx Dear All, My name is Natalia Levin, I’m a Postdoc at the Max Planck Institute for Chemical Energy Conversion in Germany. I’m using QE V.6.7MaX and trying to optimize a supercell of Rh2O3 and I get this error message, even if I change different parameters: Error in routine set_dft_from_name (1): conflicting values for igcx How could I solve it? Thank you! The input is here below: &CONTROL calculation = "vc-relax" ! cell parameters and atoms relax forc_conv_thr = 1.00000e-03 max_seconds = 1.3e+07 nstep = 100 pseudo_dir = "/home/levin-rojas/pseudopot" / &SYSTEM a = 4.7602 c = 12.9933 degauss = 0.05 ecutrho = 361 ecutwfc = 53 ibrav = 1 nat = 30 nspin = 2 ntyp = 2 occupations = "smearing" smearing = "gaussian" starting_magnetization(1) = 2.00000e-01 / &ELECTRONS conv_thr = 1.00000e-06 electron_maxstep = 200 mixing_beta = 4.00000e-01 startingpot = "atomic" startingwfc = "atomic+random" / &IONS ion_dynamics = "bfgs" / &CELL cell_dofree = "ibrav" / K_POINTS gamma ATOMIC_SPECIES Rh 102.90550 Rh.pbesol-spn-kjpaw_psl.1.0.0.UPF.txt O 15.99940 O.pbe-n-kjpaw_psl.1.0.0.UPF.txt ATOMIC_POSITIONS {angstrom} Rh 0.000000000 0.000000000 4.575721000 Rh 2.380100000 1.374151000 8.906821000 Rh 0.000000000 2.748303000 0.244621000 Rh 0.000000000 0.000000000 11.072371000 Rh 2.380100000 1.374151000 2.410171000 Rh 0.000000000 2.748303000 6.741271000 Rh 0.000000000 0.000000000 1.920929000 Rh 2.380100000 1.374151000 6.252029000 Rh 0.000000000 2.748303000 10.583129000 Rh 0.000000000 0.000000000 8.417579000 Rh 2.380100000 1.374151000 12.748679000 Rh 0.000000000 2.748303000 4.086479000 O 1.457764000 0.000000000 3.248325000 O 3.837864000 1.374151000 7.579425000 O 1.457764000 2.748303000 11.910525000 O 0.728882000 1.262460000 9.744975000 O 3.108982000 2.636612000 1.082775000 O 0.728882000 4.010763000 5.413875000 O -0.728882000 1.262460000 3.248325000 O 1.651218000 2.636612000 7.579425000 O -0.728882000 4.010763000 11.910525000 O 3.302436000 0.000000000 9.744975000 O 0.922336000 1.374151000 1.082775000 O -1.457764000 2.748303000 5.413875000 O 1.651218000 2.859994000 3.248325000 O 1.651218000 0.111691000 7.579425000 O -0.728882000 1.485842000 11.910525000 O -1.651218000 2.859994000 9.744975000 O 3.108982000 0.111691000 1.082775000 O 0.728882000 1.485842000 5.413875000
_______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
