The Python-snippet cannot run. <div class="gmail_quote"><div dir="auto" class="gmail_attr">在2020年2月17日星期一 UTC+8 下午11:56:38&...@chem.uzh.ch> 写道： </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi Stacey, pretty sure others can give a better explanation/motivation, but for my high-throughput calculations it has proven fruitful to take a value of 30% of the total number of (non-primitive) basis functions for ADDED_MOS. In fact I'm using the following Python-snippet to calculate that number prior to running a calculation: > if 'smear' in scf.keys() and 'added_mos' not in scf.keys(): > n_mos = 0 > # when calculating the number of MOs on the other hand, we only want the default (for CP2K the "ORB") > # type of basis sets since we don't want to count the AUX/RI/.. sets as well > for _, _, element, _, basis in [b for b in basis_sets if b[0] == 'default']: > basis_lines = basis.split('\n') > nsets = int(basis_lines[0]) > lineno = 1 # start at the first set > for _ in range(nsets): > # the number of MOs depends on the basis set > econfig_string = basis_lines[lineno] > econfig = [int(n) for n in econfig_string.split()] > # sum over (the number of m's per l quantum number times > # the number of functions per m) times the number of atoms of this kind: > n_mos += syms.count(element)*np.dot([2*l+1 for l in range(econfig[1], econfig[2]+1)], econfig[4:]) > lineno += int(econfig[3]) + 1 # skip the block of coefficients and go to the next set > > scf['added_mos'] = max(int(0.3*n_mos), 1) # at least one MO must be added Best, Tiziano On 15.02.20 18:28, MD Simulation wrote: > Hello, > > How can I determine the best number of ADDED_MOS? > > Thanks > Stacey > > -- > You received this message because you are subscribed to the Google > Groups "cp2k" group. > To unsubscribe from this group and stop receiving emails from it, send > an email to <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> > <mailto:<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>>. > To view this discussion on the web visit > <a href="https://groups.google.com/d/msgid/cp2k/cae0b991-4afe-446c-96dd-0b97a40154dd%40googlegroups.com" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://groups.google.com/d/msgid/cp2k/cae0b991-4afe-446c-96dd-0b97a40154dd%2540googlegroups.com&source=gmail&ust=1613115169552000&usg=AFQjCNE57t2kEnscJ-Q0blKAXeMtlcslQA">https://groups.google.com/d/msgid/cp2k/cae0b991-4afe-446c-96dd-0b97a40154dd%40googlegroups.com</a> > <<a href="https://groups.google.com/d/msgid/cp2k/cae0b991-4afe-446c-96dd-0b97a40154dd%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://groups.google.com/d/msgid/cp2k/cae0b991-4afe-446c-96dd-0b97a40154dd%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1613115169552000&usg=AFQjCNElHIAHiTmv2VWSVcWgroCf7-hGqQ">https://groups.google.com/d/msgid/cp2k/cae0b991-4afe-446c-96dd-0b97a40154dd%40googlegroups.com?utm_medium=email&utm_source=footer</a>>. -- Tiziano Müller University of Zurich Department of Chemistry Winterthurerstrasse 190 CH-8057 Zürich Tel: +41 44 63 54234 <a href="http://www.chem.uzh.ch" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=http://www.chem.uzh.ch&source=gmail&ust=1613115169552000&usg=AFQjCNGkHalZ6HbcqrgLT1j11rHjhfqmcA">www.chem.uzh.ch</a> <a href data-email-masked rel="nofollow">tiz...@chem.uzh.ch</a> </blockquote></div>