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Hello <br>
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<br>
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Sorry for the previous message in Italian. <br>
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<br>
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One of the issues could be that the pseudos have been generated with PBE and then used with the SCAN functional, this can in some cases create issues as the one you have reported. Could you provide more information about the pseudo that you have used?
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thanks and regards <br>
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Pietro <br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>Da:</b> users <users-bounces@lists.quantum-espresso.org> per conto di Pietro Davide Delugas <pdelugas@sissa.it><br>
<b>Inviato:</b> mercoled¨¬ 15 marzo 2023 09:38<br>
<b>A:</b> users@lists.quantum-espresso.org <users@lists.quantum-espresso.org><br>
<b>Oggetto:</b> [QE-users] R: unconverged issue in spin-polarized SCAN calculations</font>
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ok <br>
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gli chiediamo gli pseudi, per il resto abbiamo tutto. <br>
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sembrerebbe un problema collegato allo scan, alle volte se si usano pseudi PBE i sistemi tendono a esplodere.
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<div id="x_divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>Da:</b> users <users-bounces@lists.quantum-espresso.org> per conto di Giuseppe Mattioli <giuseppe.mattioli@ism.cnr.it><br>
<b>Inviato:</b> marted¨¬ 14 marzo 2023 12:35<br>
<b>A:</b> users@lists.quantum-espresso.org <users@lists.quantum-espresso.org><br>
<b>Oggetto:</b> Re: [QE-users] unconverged issue in spin-polarized SCAN calculations</font>
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Dear Yi-min Ding<br>
Supposing that the pristine silicon nitride cell converges without <br>
problems, try first to use smearing (uncomment the lines) and to <br>
reduce mixing_beta to a low or very low value (0.1-0.01). I don't know <br>
silicon nitride very well, so excuse me for the possibly stupid <br>
question. Have you tried to use a larger supercell? 33% Al doping <br>
might be not only unphysical, but also the source of wild instability <br>
in scf iterations.<br>
HTH<br>
Giuseppe<br>
<br>
Quoting ¶¡ÒÔÃñ via users <users@lists.quantum-espresso.org>:<br>
<br>
> Dear all,<br>
> I am doing a scf calculation for a FM system using SCAN functional. <br>
> But, the energy in output file is positive, and the run shown no <br>
> converged tendency.<br>
><br>
><br>
> The input and out files are shown below:.<br>
> input:<br>
> &system<br>
> ibrav =4<br>
> a=2.9063917063813576<br>
> c=25<br>
> nat = 7<br>
> ntyp = 3<br>
> ecutwfc = 100.0<br>
> nbnd=48<br>
> nspin=2<br>
> ! starting_magnetization(1)= 0,<br>
> ! starting_magnetization(2)=0,<br>
> ! starting_magnetization(3)=1,<br>
> tot_magnetization =1<br>
> ! occupations='smearing',<br>
> ! smearing='gauss',<br>
> ! degauss=1.0d-2,<br>
> input_dft='scan'<br>
> /<br>
> &electrons<br>
> electron_maxstep = 100<br>
> conv_thr = 1.0d-8<br>
> mixing_mode = 'plain'<br>
> mixing_beta = 0.7<br>
> mixing_ndim = 8<br>
> diagonalization = 'david'<br>
> diago_david_ndim = 4<br>
> diago_full_acc = .true.<br>
> /<br>
> ATOMIC_SPECIES<br>
> Al 26.98 Al.upf<br>
> Si 28.09 Si.upf<br>
> N 14.01 N.upf<br>
> ATOMIC_POSITIONS (crystal)<br>
> Al 0.6666666666666643 0.3333333333333357 <br>
> 0.5000000000000000 <br>
> Si 0.0000000000000000 0.0000000000000000 0.3860058177698406<br>
> Si 0.3333333429999996 0.6666666870000029 <br>
> 0.6139941822301592 <br>
> N 0.0000000000000000 0.0000000000000000 <br>
> 0.4563348732468989 <br>
> N 0.3333333429999996 0.6666666870000029 <br>
> 0.5436651267531011 <br>
> N 0.3333333429999996 0.6666666870000029 <br>
> 0.3651769401128088 <br>
> N 0.0000000000000000 -0.0000000000000000 0.6348230598871913 <br>
> K_POINTS automatic<br>
> 11 11 1 0 0 0<br>
><br>
> .........................................................................................................<br>
> output:<br>
> ...............<br>
> iteration # 99 ecut= <br>
> 100.00 Ry beta= 0.70<br>
> Davidson diagonalization with overlap<br>
> c_bands: 3 eigenvalues not converged<br>
> c_bands: 5 eigenvalues not converged<br>
> c_bands: 5 eigenvalues not converged<br>
> c_bands: 5 eigenvalues not converged<br>
> c_bands: 5 eigenvalues not converged<br>
> c_bands: 5 eigenvalues not converged<br>
> ethr = 1.00E-02, avg # of iterations = 24.8<br>
><br>
><br>
> negative rho (up,down): 5.052E+00 2.651E+00<br>
><br>
><br>
> total cpu time spent up to now is <br>
> 1964.0 secs<br>
><br>
><br>
> total energy <br>
> = 3309.58902363 Ry<br>
> estimated scf accuracy < <br>
> 304153.85545920 Ry<br>
><br>
><br>
> total magnetization <br>
> = 1.00 Bohr mag/cell<br>
> absolute magnetization = <br>
> 28.84 Bohr mag/cell<br>
><br>
><br>
> iteration #100 ecut= <br>
> 100.00 Ry beta= 0.70<br>
> Davidson diagonalization with overlap<br>
> ethr = 1.00E-02, avg # of iterations = 12.3<br>
><br>
><br>
> negative rho (up,down): 3.516E+00 2.027E+00<br>
><br>
><br>
> total cpu time spent up to now is <br>
> 1974.9 secs<br>
><br>
><br>
> total energy <br>
> = 2760.95716210 Ry<br>
> estimated scf accuracy < <br>
> 488812.03105752 Ry<br>
><br>
><br>
> total magnetization <br>
> = 1.00 Bohr mag/cell<br>
> absolute magnetization = <br>
> 30.68 Bohr mag/cell<br>
><br>
><br>
> End of self-consistent calculation<br>
><br>
><br>
> convergence NOT achieved after 100 iterations: stopping<br>
> Writing meta-gga kinetic term<br>
><br>
> ...............................................................................................................<br>
> Can you give me some help?<br>
> Thanks in advance.<br>
> Dr. Yi-min Ding<br>
<br>
<br>
<br>
GIUSEPPE MATTIOLI<br>
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA<br>
Via Salaria Km 29,300 - C.P. 10<br>
I-00015 - Monterotondo Scalo (RM)<br>
Mob (*preferred*) +39 373 7305625<br>
Tel + 39 06 90672342 - Fax +39 06 90672316<br>
E-mail: <giuseppe.mattioli@ism.cnr.it><br>
<br>
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