Dear QE users
My name is Dario and I write to ask regarding an issue I am facing in these days, and for which I did not find an explicit solution yet searching around. I saw that a similar issue was posted long time ago https://lists.quantum-espresso.org/pipermail/users/2014-August/030302.html but received no answer. Down in this message is my cp.x input file with which I am trying to perform BOMD (starting with this electronic relaxation) on a simple Mo supercell with one hydrogen atom, and the error message I get is Error in routine tqli (200): too many iterations However, the number of iterations is the default one, 100, and I don't think the problem might be simply that. Thank you in advance for your help ------ INPUT FILE ------ &CONTROL calculation = 'cp' restart_mode='from_scratch', outdir = './tmp1' prefix='Mo_2x2x2_OI' pseudo_dir = '/mnt/home/dmassa/pseudo/' tprnfor = .true. tstress = .true. forc_conv_thr= 1.0d-5, etot_conv_thr= 1.d-6 ekin_conv_thr= 1.d-6 nstep=100, ndr=50, ndw=50, ! folder for reading and writing / &SYSTEM occupations='ensemble' smearing='fd' degauss=0.001 ecutwfc = 60, ecutrho = 240, ibrav = 0 nat = 17 nspin = 2 ntyp = 2 starting_magnetization(1) = 3.5714285714d-01 input_dft='rvv10', nr1b=24, nr2b=24, nr3b=24, / &ELECTRONS tcg=.TRUE., diagonalization='david' conv_thr = 1.0e-8 mixing_beta = 0.4 electron_dynamics='cg', orthogonalization='Gram-Schmidt', / &IONS ion_dynamics='none' / &CELL / ATOMIC_SPECIES Mo 95.96 Mo_ONCV_PBE-1.0.oncvpsp.upf H 1.00797 H_USPP.UPF ATOMIC_POSITIONS angstrom Mo 0.0098276507 0.0000000000 0.0098276507 Mo 1.7630367935 1.5244359197 1.7630367935 Mo -0.0336847009 -0.0000000000 3.0900780918 Mo 1.5554267189 1.4929043827 4.6936504317 Mo 0.2649018993 3.1473795337 0.2649018993 Mo 1.7630367935 4.7703231486 1.7630367935 Mo -0.1185726339 3.1473795337 3.0206011061 Mo 1.5554267189 4.8018546856 4.6936504317 Mo 3.0900780918 0.0000000000 -0.0336847009 Mo 4.6936504317 1.4929043827 1.5554267189 Mo 3.2184571601 0.0000000000 3.2184571601 Mo 4.8311800920 1.5071252221 4.8311800920 Mo 3.0206011061 3.1473795337 -0.1185726339 Mo 4.6936504317 4.8018546856 1.5554267189 Mo 3.3046446958 3.1473795337 3.3046446958 Mo 4.8311800920 4.7876338462 4.8311800920 H 5.5274182881 3.1473795337 5.5274182881 CELL_PARAMETERS {angstrom} 6.426702299 0.000000000 0.087420890 -0.000000000 6.294759068 0.000000000 0.087420890 -0.000000000 6.426702299 Sincerely, Dario Massa ---------------------------- Ph.D. specialist at NOMATEN, Center of Excellence in Multifunctional Materials Address: Andrzeja Sołtana 7, 05-400, Otwock, Poland Cellphone: +48 695 785 698 Administratorem Państwa danych osobowych jest Narodowe Centrum Badań Jądrowych, ul. Andrzeja Sołtana 7, 05-400 Otwock, zgodnie z przepisami RODO oraz zgodnie z obowiązującymi przepisami prawa. Szczegółowe informacje w zakresie przetwarzania Państwa danych osobowych znajdują się na stronie internetowej https://www.ncbj.gov.pl/klauzula-informacyjna-o-przetwarzaniu-danych-osobowych. The Administrator of your personal data is National Centre for Nuclear Research, at Andrzeja Sołtana 7, 05-400 Otwock, in accordance with the provisions of the GDPR and in accordance with the applicable law. Detailed information on the processing of your personal data can be found on the website https://www.ncbj.gov.pl/en/information-clause-personal-data-processing.
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