[Pw_forum] 回复： 回复： questions about the results of projwfc.x
H*X
85904751 at qq.com
Wed May 28 04:41:58 CEST 2014
Dear Vardaha,
Thank you very much for your reply. I checked it again. You are right. The default of ATOMIC_POSITIONS is in alat units. And my mistake is that I gave the number of atomic positions with the crystal coordinates. But my problem is not only this. I am confused with my result of PDOS of Fe 3d. The spin up is almost symmetric with spin down, with no shift. Namely, this calculation doesn't show the magnetism of Fe atom. Maybe this model is too simple for BiFeO3. Thank your again for your help.
Best regards,
Xin
------------------ 原始邮件 ------------------
发件人: "Varadharajan Srinivasan";<varadharajan.srinivasan at gmail.com>;
发送时间: 2014年5月25日(星期天) 中午1:35
收件人: "PWSCF Forum"<pw_forum at pwscf.org>;
主题: Re: [Pw_forum]回复： questions about the results of projwfc.x
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
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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