I see- that may do the trick. My university platform will be down for a couple of days for scheduled maintenance, but I will implement this suggestion as soon as it is back up.
Thank you very much for your help, Jessica ________________________________ From: users <users-boun...@lists.quantum-espresso.org> on behalf of Pietro Davide Delugas <pdelu...@sissa.it> Sent: Friday, May 13, 2022 2:46 AM To: users@lists.quantum-espresso.org <users@lists.quantum-espresso.org> Subject: Re: [QE-users] Alpha_mix not resolving ph.x convergence failure Hello many times it works better if you reduce alpha_mix gradually. For example with alpha_mix(10) = 0.3 and alpha_mix (15) = 0.1 you use default value for alpha_mix in first 10 iterations, then you reduce it to 0.3, and to 0.1 after 15th iteration. Pietro On 5/13/22 00:06, Jessica Johnson wrote: Hello QE users, I am having trouble converging a phonons calculation. The archives indicate that many users were able to solve this problem reducing the default value of alpha_mix(1) to .1 or .2. I have tried many values from .01 - .9 and I end up with the calculation being unable to converge. In addition, I have lowered the convergence threshold for the scf calculation thinking that would set up the phonons calculation to converge more easily. I have also varied the nq1, nq2, k1 and k2 values. Neither of the latter two changes made much difference I am using espresso + d3q (version number I am unsure of, however the release date is Dec. 12, 2021). My ultimate goal is to use the d3_q2r.x and d3_qha.x executables to compute adsorption of H onto MoS2 layers. Here are my pw.x and ph.x input files for H adsorbed onto the Mo site: ________________________________________________________ &CONTROL calculation = 'scf' prefix = '1T_H_Mo_0' pseudo_dir = '.' title = '1T layers' verbosity = 'high' / &SYSTEM A = 6.385866 B = 6.385866 C = 14 cosAB = -0.5 cosAC = 0 cosBC = 0 degauss = 0.005 ecutrho = 368 ecutwfc = 92 ibrav = 4 input_dft = 'BEEF-vdW' nat = 13 ntyp = 3 occupations = 'smearing' smearing = 'gaussian' / &ELECTRONS conv_thr = 1e-10 / &IONS / &CELL cell_dofree = 'epitaxial_ab' / ATOMIC_SPECIES Mo 95.95 Mo_HER.upf S 32.066 S_HER.upf H 1.00794 H_HER.upf ATOMIC_POSITIONS crystal Mo 0.0000010000 -0.0000010000 0.2432527978 S 0.3387936710 0.1693960855 0.1415931532 S 0.1716523937 0.3433032874 0.3652990281 H -0.0000005000 0.0000000000 0.3685376338 Mo 0.4770138961 -0.0459752078 0.2481206178 S 0.8306049145 0.1693960855 0.1415931532 S 0.6666670000 0.3333325000 0.3420643699 Mo 0.4770138961 0.5229861039 0.2481206178 S 0.8306049145 0.6612073290 0.1415931532 S 0.6566962126 0.8283471063 0.3652990281 Mo 0.0459752078 0.5229861039 0.2481206178 S 0.3333345000 0.6666665000 0.1232508011 S 0.1716523937 0.8283471063 0.3652990281 K_POINTS automatic 4 4 1 0 0 0 _____________________________________________________________ Phonon calculation 1T_H_Mo_0 &inputph prefix = '1T_H_Mo_0' fildyn = '1T_H_Mo_0.1.G' tr2_ph = 1.0d-14 alpha_mix(1) = .1 ldisp = .true. nq1 = 4 nq2 = 4 nq3 = 1 / ___________________________________________________________ Thank you in advance for your help on this matter, as it is one of the tougher ones I have encountered using QE. Jessica Johnson graduate student Materials Science and Engineering Department Rutgers University, New Brunswick, New Jersey _______________________________________________ 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://nam02.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.max-centre.eu%2F&data=05%7C01%7Cjj611%40soe.rutgers.edu%7C57bc9cfdd4cb48b300c708da34ac64ce%7Cb92d2b234d35447093ff69aca6632ffe%7C1%7C0%7C637880212705115756%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=ashc21r4MAZKHTA2u1H9UAHdnEkhp7OxFlw%2FSpgAocM%3D&reserved=0>) users mailing list users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org> https://lists.quantum-espresso.org/mailman/listinfo/users<https://nam02.safelinks.protection.outlook.com/?url=https%3A%2F%2Flists.quantum-espresso.org%2Fmailman%2Flistinfo%2Fusers&data=05%7C01%7Cjj611%40soe.rutgers.edu%7C57bc9cfdd4cb48b300c708da34ac64ce%7Cb92d2b234d35447093ff69aca6632ffe%7C1%7C0%7C637880212705115756%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=3dcqIXC0jHqSnK78RlTrnkoXCq6wO%2B6%2BsZTEYxtB5N8%3D&reserved=0>
_______________________________________________ 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
