Dear Xin, I think the mistake might be that you have given the atomic positions in alat units whereas these numbers are consistent with the crystal coordinates. Try giving ATOMIC_POSITIONS (crystal).
If I am not mistaken the default is in alat units. Best, Vardha. On Sat, May 24, 2014 at 7:42 AM, H*X <85904751 at qq.com> wrote: > I think there is maybe something wrong with the crystal structure that I > built. The structure that I try to build is R3c with G-type > antiferromagnetic configuration. > Now I modified the scf input file and perform the calculation again, but > still I could not get the right results. The scf input file now is: > &control > calculation='scf', > restart_mode='from_scratch', > prefix='BFO', > preudo_dir='//espresso-5.0.2/pseudo', > outdir='/scratch//tmp' > / > &system > ibrav=-5, celldm(1)=10.6391, celldm(4)=0.50979, > nat=10, ntyp=4, > nspin=2, > ecutwfc=40.0, ecutrho=320, > occupations='smearing', degauss=0.02 > starting_magnetization(1)=0.7, starting_magnetization(2)=-0.3 > / > &electrons > conv_thr=1.0e-6, > mixing_beta=0.3 > / > ATOMIC_SPECIES > Fe1 55.847 Fe.pbe-sp-van_ak.UPF > Fe2 55.847 Fe.pbe-sp-van_ak.UPF > Bi 208.98 Bi.pbe-d-mt.UPF > O 15.999 O.pbe-van_ak.UPF > ATOMIC_POSITIONS > Fe1 0.2210 0.2210 0.2210 > Fe2 0.7210 0.7210 0.7210 > Bi 0.0000 0.0000 0.0000 > Bi 0.5000 0.5000 0.5000 > O 0.3950 0.5380 0.9330 > O 0.5380 0.9330 0.3950 > O 0.9330 0.3950 0.5380 > O 0.0380 0.8950 0.4330 > O 0.8950 0.4330 0.0380 > O 0.4330 0.0380 0.8950 > > I would be very appreciated if someone could help me. > > Best regards, > Xin > > > ------------------ ???? ------------------ > *???:* "??????";<85904751 at qq.com>; > *????:* 2014?5?22?(???) ??2:14 > *???:* "PWSCF Forum"<pw_forum at pwscf.org>; > *??:* Re: [Pw_forum] questions about the results of projwfc.x > > > Thank you very much for your reply. Here is the scf input file: > &control > calculation='scf', > restart_mode='from_scratch', > prefix='BFO', > preudo_dir='//espresso-5.0.2/pseudo', > outdir='/scratch//tmp' > / > &system > ibrav=-5, celldm(1)=10.6391, celldm(4)=0.50979, > nat=10, ntyp=4, > nspin=2, > ecutwfc=40.0, ecutrho=320, > occupations='fixed', > starting_magnetization(1)=0.5, starting_magnetization(2)=-0.5, > tot_magnetization=0 > / > &electrons > conv_thr=1.0e-6, > mixing_beta=0.3 > / > ATOMIC_SPECIES > Fe1 55.847 Fe.pbe-sp-van_ak.UPF > Fe2 55.847 Fe.pbe-sp-van_ak.UPF > Bi 208.98 Bi.pbe-d-mt.UPF > O 15.999 O.pbe-van_ak.UPF > ATOMIC_POSITIONS > Fe1 0.2210 0.2210 0.2210 > Fe2 0.7210 0.7210 0.7210 > Bi 0.0000 0.0000 0.0000 > Bi 0.5000 0.5000 0.5000 > O 0.3950 0.5380 0.9330 > O 0.5380 0.9330 0.3950 > O 0.9330 0.3950 0.5380 > O 0.0380 0.8950 0.4330 > O 0.8950 0.4330 0.0380 > O 0.4330 0.0380 0.8950 > > > > ------------------ Original ------------------ > *From: * "Ariadna Blanca Romero";<a.blanca-romero at imperial.ac.uk>; > *Date: * Wed, May 21, 2014 11:56 PM > *To: * "PWSCF Forum"<pw_forum at pwscf.org>; > *Subject: * Re: [Pw_forum] questions about the results of projwfc.x > > I think there is an explanation about the use of these flags in the > input_PW: > > starting_magnetization is ignored if you are performing a > > non-scf calculation, if you are restarting from a previous > run, or restarting from an interrupted run. > If you fix the magnetization with "tot_magnetization", > you should not specify starting_magnetization. > > > > http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#id3119932 > > I think also you should provide the full input file you are using. > > BR > ?????????????????????????? > Dr. Ariadna Blanca Romero > Research Associate > Imperial College London > Thomas Young Centre-Chemestry > > > > > > > > > > > > > > > > > > On 21 May 2014, at 15:03, H*X <85904751 at qq.com> wrote: > > Sorry, I made a mistake when I wrote the mail. > > The part system in scf.in is as following: > &system > ibrav=-5, celldm(1)=10.6391, celldm(4)=0.50979, > nat=10, ntyp=4, > nspin=2, > ecutwfc=40, ecutrho=320, > occupations='fixed', > starting_magnetization(1)=0.5, starting_magnetization(2)=-0.5, > tot_magnetization=0 > > > should I change the starting_magnetization(1) and > starting_magnetization(2) with different absolute value? And set > tot_magnetization nonzero? > > Best regards, > > Xin > > > > ------------------ Original ------------------ > *From: * "Paolo Giannozzi";<paolo.giannozzi at uniud.it>; > *Date: * Wed, May 21, 2014 09:38 PM > *To: * "PWSCF Forum"<pw_forum at pwscf.org>; > *Subject: * Re: [Pw_forum] questions about the results of projwfc.x > > On Wed, 2014-05-21 at 20:09 +0800, H*X wrote: > > > But I got confused that there is no shift of spin up and spin down, > > since we know that Fe atom is a ferromagnetic one. > > you know, the code doesn't. In magnetic sytems you have either > to fix the magnetization, or to break symmetry. > > P. > > -- > Paolo Giannozzi, Dept. Chemistry&Physics&Environment, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > . > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140525/c335ed21/attachment.html
