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

Sat May 24 04:12:57 CEST 2014

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

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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