Hi Lorenzo,
The example 18 in PHonon directory does show about ph.x calculation with Hubbard U so I was wondering why I am getting that error as not implemented. Also, how can I use Phonopy from my DFT+U+V output from Quantum Espresso? Best Rijan ________________________________ From: Lorenzo Bastonero <lbast...@uni-bremen.de> Sent: Wednesday, May 10, 2023 1:14:16 PM To: Karkee, Rijan; Quantum ESPRESSO users Forum Subject: [EXTERNAL] Re: [QE-users] The phonon code for this Hubbard projectors type is not implemented Dear Rijan, As stated by the error message, it is not implemented. This means, it will not work/run. You may try with “atomic” projectors, which are instead implemented (only for U, not U+V). Nevertheless, this will most probably give you different results. The other option is to use finite differences, e.g. using Phonopy. Best, Lorenzo Bastonero Inviato da iPhone Il giorno 10 mag 2023, alle ore 20:29, Karkee, Rijan via users <users@lists.quantum-espresso.org> ha scritto: Dear Quantum ESPRESSO users and developers, I am using Hubbard U+V to calculate Raman spectra in version 7.1. I am getting the following error in ph.x calculation: %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine phq_readin (1): The phonon code for this Hubbard projectors type is not implemented My input file is following: At first I tried using both U and V (please see input file below) and got the error. Then I looked into example 18 of PHonon folder for running ph.x calculation using Hubbard parameters, I found only U was used so instead of V, I changed to U of Hf-5d but still got the same error. &CONTROL calculation = 'scf' pseudo_dir = '/lustre/scratch4/turquoise/rkarkee/pseudo' outdir = './' prefix = 'scf' tprnfor = .true. tstress=.true. wf_collect=.true. nstep=200 verbosity='high' / &SYSTEM ibrav=0, ecutwfc = 70, nat = 12, ntyp = 2, / &ELECTRONS conv_thr = 1.00000e-10 electron_maxstep = 200 mixing_beta = 0.2 diagonalization = "david" / K_POINTS {automatic} 4 4 2 1 1 1 ATOMIC_SPECIES Hf 178.49 Hf.upf Te 127.60 Te.upf CELL_PARAMETERS (angstrom) 1.981384438 7.143912880 0.000000000 -1.981384438 7.143912880 0.000000000 0.000000000 0.000000000 13.392710047 ATOMIC_POSITIONS (crystal) Hf 0.8168487835 0.8168487835 0.7500000000 Hf 0.1831512165 0.1831512165 0.2500000000 Te 0.7079529470 0.7079529470 0.5662574855 Te 0.2920470530 0.2920470530 0.0662574855 Te 0.7079529470 0.7079529470 0.9337425145 Te 0.2920470530 0.2920470530 0.4337425145 Te 0.4293385820 0.4293385820 0.8534412009 Te 0.5706614180 0.5706614180 0.3534412009 Te 0.4293385820 0.4293385820 0.6465587991 Te 0.5706614180 0.5706614180 0.1465587991 Te 0.1634814818 0.1634814818 0.7500000000 Te 0.8365185182 0.8365185182 0.2500000000 HUBBARD {ortho-atomic} V Hf-5d Hf-5d 1 1 2.0477 V Hf-5d Te-5p 1 201 0.1286 And ph.x input is: HfTe5 bulk Raman &inputph tr2_ph=1.0d-18 prefix='scf' trans=.true. lraman=.true. epsil=.true. outdir='./' fildyn='HfTe.dynG' alpha_mix=0.3 max_seconds=269200 / 0.0 0.0 0.0 I also tried with the following but got the same error. HUBBARD {ortho-atomic} U Hf-5d 2.0477 Thank you, Rijan Karkee _______________________________________________ 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<https://urldefense.com/v3/__http://www.max-centre.eu__;!!Bt8fGhp8LhKGRg!BcZboE2ZRWRd3_gANly7WU7cPpBL7Gj5YAhW1Cai-g0pbiS6J7ePSBWTV6Q-eje8wTPr3J-rFsdKbFZaEkDrnVs$>) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users<https://urldefense.com/v3/__https://lists.quantum-espresso.org/mailman/listinfo/users__;!!Bt8fGhp8LhKGRg!BcZboE2ZRWRd3_gANly7WU7cPpBL7Gj5YAhW1Cai-g0pbiS6J7ePSBWTV6Q-eje8wTPr3J-rFsdKbFZa0avrp9c$>
_______________________________________________ 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 users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users