ok gli chiediamo gli pseudi, per il resto abbiamo tutto. sembrerebbe un problema collegato allo scan, alle volte se si usano pseudi PBE i sistemi tendono a esplodere. ________________________________ Da: users <users-boun...@lists.quantum-espresso.org> per conto di Giuseppe Mattioli <giuseppe.matti...@ism.cnr.it> Inviato: martedì 14 marzo 2023 12:35 A: users@lists.quantum-espresso.org <users@lists.quantum-espresso.org> Oggetto: Re: [QE-users] unconverged issue in spin-polarized SCAN calculations
Dear Yi-min Ding Supposing that the pristine silicon nitride cell converges without problems, try first to use smearing (uncomment the lines) and to reduce mixing_beta to a low or very low value (0.1-0.01). I don't know silicon nitride very well, so excuse me for the possibly stupid question. Have you tried to use a larger supercell? 33% Al doping might be not only unphysical, but also the source of wild instability in scf iterations. HTH Giuseppe Quoting 丁以民 via users <users@lists.quantum-espresso.org>: > Dear all, > I am doing a scf calculation for a FM system using SCAN functional. > But, the energy in output file is positive, and the run shown no > converged tendency. > > > The input and out files are shown below:. > input: > &system > ibrav =4 > a=2.9063917063813576 > c=25 > nat = 7 > ntyp = 3 > ecutwfc = 100.0 > nbnd=48 > nspin=2 > ! starting_magnetization(1)= 0, > ! starting_magnetization(2)=0, > ! starting_magnetization(3)=1, > tot_magnetization =1 > ! occupations='smearing', > ! smearing='gauss', > ! degauss=1.0d-2, > input_dft='scan' > / > &electrons > electron_maxstep = 100 > conv_thr = 1.0d-8 > mixing_mode = 'plain' > mixing_beta = 0.7 > mixing_ndim = 8 > diagonalization = 'david' > diago_david_ndim = 4 > diago_full_acc = .true. > / > ATOMIC_SPECIES > Al 26.98 Al.upf > Si 28.09 Si.upf > N 14.01 N.upf > ATOMIC_POSITIONS (crystal) > Al 0.6666666666666643 0.3333333333333357 > 0.5000000000000000 > Si 0.0000000000000000 0.0000000000000000 0.3860058177698406 > Si 0.3333333429999996 0.6666666870000029 > 0.6139941822301592 > N 0.0000000000000000 0.0000000000000000 > 0.4563348732468989 > N 0.3333333429999996 0.6666666870000029 > 0.5436651267531011 > N 0.3333333429999996 0.6666666870000029 > 0.3651769401128088 > N 0.0000000000000000 -0.0000000000000000 0.6348230598871913 > K_POINTS automatic > 11 11 1 0 0 0 > > ......................................................................................................... > output: > ............... > iteration # 99 ecut= > 100.00 Ry beta= 0.70 > Davidson diagonalization with overlap > c_bands: 3 eigenvalues not converged > c_bands: 5 eigenvalues not converged > c_bands: 5 eigenvalues not converged > c_bands: 5 eigenvalues not converged > c_bands: 5 eigenvalues not converged > c_bands: 5 eigenvalues not converged > ethr = 1.00E-02, avg # of iterations = 24.8 > > > negative rho (up,down): 5.052E+00 2.651E+00 > > > total cpu time spent up to now is > 1964.0 secs > > > total energy > = 3309.58902363 Ry > estimated scf accuracy < > 304153.85545920 Ry > > > total magnetization > = 1.00 Bohr mag/cell > absolute magnetization = > 28.84 Bohr mag/cell > > > iteration #100 ecut= > 100.00 Ry beta= 0.70 > Davidson diagonalization with overlap > ethr = 1.00E-02, avg # of iterations = 12.3 > > > negative rho (up,down): 3.516E+00 2.027E+00 > > > total cpu time spent up to now is > 1974.9 secs > > > total energy > = 2760.95716210 Ry > estimated scf accuracy < > 488812.03105752 Ry > > > total magnetization > = 1.00 Bohr mag/cell > absolute magnetization = > 30.68 Bohr mag/cell > > > End of self-consistent calculation > > > convergence NOT achieved after 100 iterations: stopping > Writing meta-gga kinetic term > > ............................................................................................................... > Can you give me some help? > Thanks in advance. > Dr. Yi-min Ding GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo Scalo (RM) Mob (*preferred*) +39 373 7305625 Tel + 39 06 90672342 - Fax +39 06 90672316 E-mail: <giuseppe.matti...@ism.cnr.it> _______________________________________________ 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<http://www.max-centre.eu>) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ 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
