[Pw_forum] 回复： questions about the results of projwfc.x

[Varadharajan Srinivasan]

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
>
>
> ------------------ 原始邮件 ------------------
> *发件人:* "我自己的邮箱";<85904751 at qq.com>;
> *发送时间:* 2014年5月22日(星期四) 下午2:14
> *收件人:* "PWSCF Forum"<pw_forum at pwscf.org>;
> *主题:* 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
>
>
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>
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>
> 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
>
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