[Pw_forum] Esm bc2 SCF Convergence issue

[paresh rout]

Dear all,
I am facing scf convergence problem while doing a calculation on a slab
interface by using esm_bc=bc2 .The scf does not converge after 100
iteration .I have given 14 angstrom vacuum in my slab. Here I am providing
my input file details. Kindly correct me if something needs to be changed .
I have also played with mixing beta and degauss value but nothing improved.
Any help would be highly appreciated.


calculation = 'scf'
restart_mode='from_scratch',
wf_collect=.true.
prefix='AFM'
!   tstress = .true.
calculation = 'scf'
restart_mode='from_scratch',
wf_collect=.true.
prefix='CRO-CMO-AFM'
!   tstress = .true.
!   tprnfor = .true.
etot_conv_thr = 1.0E-8
forc_conv_thr = 1.0E-5
!   nstep=400
!   dt=5.D0
max_seconds =86000
outdir = '/scratch/vardha/my_scratch/tmp_CRO-CMO_AFM_84/'
pseudo_dir = '/home1/vardha/PSEUDO/'
!tefield=.true.,
!dipfield=.true.,

 /
 
ibrav=0,
celldm(1)=10.43601926
!   celldm(2)=1.0,
!celldm(3)=5.4902631
nat=84,
ntyp=6,
ecutwfc =65.0,
ecutrho =640,
nspin = 2
!nosym=.true.
!edir=3
!eamp=0.00
!emaxpos=0.82
!eopreg =0.045
 assume_isolated='esm'
 esm_bc='bc2'
 esm_w=9.45 !If assume_isolated =
'esm', determines the position offset
 esm_nfit=4
!esm_efield=0.d0
starting_magnetization(1) = 0.0
starting_magnetization(2) = 0.0
starting_magnetization(3) = 0.5
starting_magnetization(4) =-0.5
occupations="smearing"
smearing="mv"
degauss=0.03
lda_plus_u = .true.
lda_plus_u_kind=0
Hubbard_U(1)= 1.d-10
!   Hubbard_J(1,1)=1.0
Hubbard_U(2)= 1.d-10
Hubbard_U(3)= 1.d-10
Hubbard_U(4)= 1.d-10
!   Hubbard_J(1,2)=1.0,

 /
 
mixing_mode = 'local-TF'
!   diago_full_acc=.true.
electron_maxstep=110
mixing_beta = 0.3
!   startingpot='file'
conv_thr =  1.0d-9
diagonalization="david"
 /
!
!ion_dynamics='bfgs',
/
!
! cell_dynamics='bfgs',
! press=0.00,
/
CELL_PARAMETERS (alat)
 1.00   0.00   0.00
 0.00   1.00   0.00
 0.00   0.00   8.025345273

!   tprnfor = .true.
etot_conv_thr = 1.0E-8
forc_conv_thr = 1.0E-5
!   nstep=400
!   dt=5.D0
max_seconds =86000
outdir = '/scratch//my_scratch/tmp_AFM_84/'
pseudo_dir = '/home1/PSEUDO/'
!tefield=.true.,
!dipfield=.true.,

 /
 
ibrav=0,
celldm(1)=10.43601926
!   celldm(2)=1.0,
!celldm(3)=5.4902631
nat=84,
ntyp=6,
ecutwfc =65.0,
ecutrho =640,
nspin = 2
!nosym=.true.
 assume_isolated='esm'
 esm_bc='bc2'
 esm_w=9.45  ! (5 angstrom)
 esm_nfit=4
!esm_efield=0.d0
starting_magnetization(1) = 0.0
starting_magnetization(2) = 0.0
starting_magnetization(3) = 0.5
starting_magnetization(4) =-0.5
occupations="smearing"
smearing="mv"
degauss=0.03
lda_plus_u = .true.
lda_plus_u_kind=0
Hubbard_U(1)= 1.d-10
!   Hubbard_J(1,1)=1.0
Hubbard_U(2)= 1.d-10
Hubbard_U(3)= 1.d-10
Hubbard_U(4)= 1.d-10
!   Hubbard_J(1,2)=1.0,

 /
 
mixing_mode = 'local-TF'
!   diago_full_acc=.true.
electron_maxstep=110
mixing_beta = 0.3
!   startingpot='file'
conv_thr =  1.0d-9
diagonalization="david"
 /
!
!ion_dynamics='bfgs',
/
!
! cell_dynamics='bfgs',
! press=0.00,
/
CELL_PARAMETERS (alat)
 1.00   0.00   0.00
 0.00   1.00   0.00
 0.00   0.00   8.025345273

Kind Regards
Paresh Chandra Rout
Research Scholar
INDIAN INSTITUTE OF SCIENCE EDUCATION AND RESEARCH, BHOPAL
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Re: [Pw_forum] Convergence NOT achieved for Sr2MnMoO6 using PAW pp

[Shuai]

Dear Stefano and Pang,

Thank you very much for your advices.

I reduced to 10 atoms, then it converged well. But when I enlarged to 40 
atoms, it cannot converge with the same parameters of 10 atoms.


I then made a little change about the lattice parameters:

Sr   (0, 0, 0)  -->  Sr   (0.25, 0.25, 0.25)
Mn  (0.25, 0.25, 0.25)   -->  Mn  (0, 0, 0)
Mo  (0.75, 0.25, 0.25)   -->  Mo  (0.5, 0, 0)
O(0.25, 0.25, 0)-->  O(0.25, 0, 0)

and it can also converged well. What confused me is the difference 
between two lattice parameters is only a displacement, why causing the 
different convergence results?


Best regards,

Shuai Zhao

On 10/09/2015 04:43 PM, stefano de gironcoli wrote:

I would give a shot to local-TF, mixing-beta not too small (~ 0.3).

is it a metal ? does increasing degauss help ?
is this an instability related to the occupation of the U-projectors ?
does it converge if you if you remove U ?
does the fcc cell with 10 atoms converge ?

stefano

On 09/10/2015 09:03, 庞瑞(PANG Rui) wrote:

Dear Zhao
The most efficient way is reducing the mixing_beta, you may try 0.1 
-0.01 or even smaller if you can afford the CPU time. Is 50 enough 
for O? You may check it, the smallest value usually is given in the 
PP file. A personal experience is that do not use semi-core PP. I do 
not understand the reason but I seldom get convergence when using 
semi-core PPs in periodical cases with PWSCF.

Good luck




--


庞瑞 (PANG Rui)

South University of Science and Technology of China/Department of Physics

No.1088,Xueyuan Road, Shenzhen,Guangdong

-- Original --
*From: * "Shuai";
*Date: * Fri, Oct 9, 2015 12:00 PM
*To: * "PWSCF Forum";
*Subject: * [Pw_forum] Convergence NOT achieved for Sr2MnMoO6 using 
PAW pp

Dear User:

I am doing the SCF calculation of Sr2MnMoO6 using PAW Potentials but it
cannot converged.

I checked different Ecut (30Ry, 40Ry or 50Ry), mixing mode (TF or
plain), diagonalization (david or cg) and mixing_beta (0.3, 0.7), but it
always not converged.

The SCF input is:

  
   calculation   = 'scf'
   prefix   = 'Sr2MnMoO6'
   restart_mode  = 'from_scratch'
   pseudo_dir= '/'
   outdir   = '/'
  /
  
   ibrav= 1
   celldm(1) = 15.27295
   nat   = 40
   ntyp = 4
   ecutwfc= 50
   ecutrho= 600
   occupations   = 'smearing'
   smearing  = 'mp'
   degauss= 0.01
   lda_plus_u = .true.
   Hubbard_U(2)  = 4.0
  /
  
   conv_thr = 1e-8
   mixing_mode   = 'TF'
   mixing_beta   = 0.7
   diagonalization = 'david'
  /
ATOMIC_SPECIES
   Sr87.620   Sr.pbe-spn-kjpaw_psl.1.0.0.UPF
   Mn   54.938   Mn.pbe-spn-kjpaw_psl.1.0.0.UPF
   Mo   95.960   Mo.pbe-spn-kjpaw_psl.1.0.0.UPF
   O 15.999   O.pbe-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS (crystal)
   Sr0.   0.   0.
   Sr0.5000   0.   0.
   Sr0.   0.5000   0.
   Sr0.5000   0.5000   0.
   Sr0.   0.   0.5000
   Sr0.5000   0.   0.5000
   Sr0.   0.5000   0.5000
   Sr0.5000   0.5000   0.5000
   Mn   0.2500   0.2500   0.2500
   Mo   0.7500   0.2500   0.2500
   Mo   0.2500   0.7500   0.2500
   Mn   0.7500   0.7500   0.2500
   Mo   0.2500   0.2500   0.7500
   Mn   0.7500   0.2500   0.7500
   Mn   0.2500   0.7500   0.7500
   Mo   0.7500   0.7500   0.7500
   O 0.2500  -0.0140   0.2500
   O-0.0140   0.2500   0.2500
   O 0.2500   0.2500  -0.0140
   O 0.7500   0.0140   0.2500
   O 0.5140   0.2500   0.2500
   O 0.7500   0.2500   0.0140
   O 0.2500   0.5140   0.2500
   O 0.0140   0.7500   0.2500
   O 0.2500   0.7500   0.0140
   O 0.7500   0.4860   0.2500
   O 0.4860   0.7500   0.2500
   O 0.7500   0.7500  -0.0140
   O 0.2500   0.0140   0.7500
   O 0.0140   0.2500   0.7500
   O 0.2500   0.2500   0.5140
   O 0.7500  -0.0140   0.7500
   O 0.4860   0.2500   0.7500
   O 0.7500   0.2500   0.4860
   O 0.2500   0.4860   0.7500
   O-0.0140   0.7500   0.7500
   O 0.2500   0.7500   0.4860
   O 0.7500   0.5140   0.7500
   O 0.5140   0.7500   0.7500
   O 0.7500   0.7500   0.5140
K_POINTS (automatic)
   4 4 4 1 1 1

Thanks in advance for your suggestions.

Best regards,

Shuai Zhao

--
PhD candidate
Graduate School of Life Science and Systems Engineering
Kyushu Institute of Technology, Japan

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Graduate School of Life Science and Systems Engineering
Kyushu Institute of 

[Pw_forum] U parameter for d and f simultaneously

[Juliana Morbec]

Dear All.

I would like to know, please, whether it is possible to use DFT+U with U
for d and f orbitals (for example, of Yb) simultaneously.

Thank you,

Juliana Morbec
Postdoc
University of Chicago
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[Pw_forum] no minima energy and Illegal instruction: 4

[Abdullah N. Albarakati]

Dear all,

I have run pw.x (QE v5.02) to find the lattice constant of the bulk 
Pb(Mg1/3Nb2/3)O3 at which Etot is minima.  I started with lattice constant 
equal to 7.00 a.u and then I gradually increased the lattice constant up to 
10.00 a.u without reaching to the minimal energy. For lattice constant equals 
to 12.00 a.u the code stopped and I got the message " Illegal instruction: 4"

what do I have to do to overcome this problem?

Thank you in advance,

Aloushbarakat i



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Re: [Pw_forum] PDOS output for spin-orbit calculation

[Henry J Seeley]

Thank you for your swift reply.

I tried looking through the input file description, and I did not 
understand exactly what I was reading. I was under the impression that 
the section titled "Orbital Order" was only for non-spin orbit 
calculations. I think my understanding of total angular momentum is 
hurting me here.

Is there a way to project the wavefunctions I obtained from a spin-orbit 
scf onto the classical AO states (px,py,pz) using projwfc.x?

Thank you,
Hank Seeley


On 2015/10/09 13:48, Mohsen Modaresi wrote:
> Hi Hank,
> 
> In the end of projwfc input filediscription you can find enough
> usefull information about the order of mi states.
> http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PROJWFC.html
> [2]
> 
> Also you should know in the presence of SOC the PDOS is some how more
> complicated and spherical harminics are not eigen states of system and
> QE uses total angular momentum (j), please see,
> A. Dal Corso, A.M. Conte, Phys. Rev. B 71 (2005) 115106
> 
> Best,
> 
> On Fri, Oct 9, 2015 at 11:44 PM, Henry J Seeley 
> wrote:
> 
>> Dear Users,
>> 
>> I'm having some difficulty understanding the what the output files
>> from
>> projwfc.x are actually showing. I've searched through the forum and
>> couldn't find a very informative answer regarding this question.
>> The
>> projwfc.x input file documentation is not very helpful either, but
>> perhaps my understanding of total angular momentum eigenfunctions
>> is the
>> limiting factor.
>> 
>> I currently have output files named (for example):
>> prefix.pdos_atm#1(Pb)_wfc#3(p_j1.5)
>> 
>> With data headers:
>> # E(eV) ldos(E) pdos(E)_1 pdos(E)_2 pdos(E)_3 pdos(E)_4
>> 
>> Now the first two columns are easy to understand, but the remaining
>> four
>> don't make sense to me. I've gathered that they refer to different
>> m_j
>> states, but they are labeled 1,2,3,4 and this confuses me. Also,
>> #'s 1/4
>> are identical, as are 2/3. I'm assuming this is because I didn't
>> specify
>> a starting magnetization.
>> 
>> What exactly do these four pdos atomic states represent?
>> 
>> Thank you very much,
>> Hank Seeley
>> Chemistry PhD student
>> University of Oregon
>> ___
>> Pw_forum mailing list
>> Pw_forum@pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum [1]
> 
> --
> 
> Mohsen Modarresi,
> PhD student of Solid State Physics, Ferdowsi University of Mashhad,
> Iran.
> Phone +98-9133452131
> 
> Links:
> --
> [1] http://pwscf.org/mailman/listinfo/pw_forum
> [2] 
> http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PROJWFC.html
> 
> ___
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Re: [Pw_forum] PDOS output for spin-orbit calculation

[Mohsen Modaresi]

Hi Hank,

In the end of projwfc input filediscription you can find enough usefull
information about the order of mi states.
http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PROJWFC.html

Also you should know in the presence of SOC the PDOS is some how more
complicated and spherical harminics are not eigen states of system and QE
uses total angular momentum (j), please see,
A. Dal Corso, A.M. Conte, Phys. Rev. B 71 (2005) 115106

Best,

On Fri, Oct 9, 2015 at 11:44 PM, Henry J Seeley  wrote:

> Dear Users,
>
> I'm having some difficulty understanding the what the output files from
> projwfc.x are actually showing. I've searched through the forum and
> couldn't find a very informative answer regarding this question. The
> projwfc.x input file documentation is not very helpful either, but
> perhaps my understanding of total angular momentum eigenfunctions is the
> limiting factor.
>
> I currently have output files named (for example):
> prefix.pdos_atm#1(Pb)_wfc#3(p_j1.5)
>
> With data headers:
> # E(eV)   ldos(E)   pdos(E)_1   pdos(E)_2   pdos(E)_3   pdos(E)_4
>
> Now the first two columns are easy to understand, but the remaining four
> don't make sense to me. I've gathered that they refer to different m_j
> states, but they are labeled 1,2,3,4 and this confuses me. Also, #'s 1/4
> are identical, as are 2/3. I'm assuming this is because I didn't specify
> a starting magnetization.
>
> What exactly do these four pdos atomic states represent?
>
>
> Thank you very much,
> Hank Seeley
> Chemistry PhD student
> University of Oregon
> ___
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> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Mohsen Modarresi,
PhD student of Solid State Physics, Ferdowsi University of Mashhad, Iran.
Phone +98-9133452131
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[Pw_forum] Fwd: entropy for CNT molecules

[gangotri dey]

Dear all,

I am trying to compute the entropy change for CNT molecules over a metal
surface. I found online that with the QHA package one can compute the
vibration entropy using FQHA.x. However, I could not find proper
documentation in order to know the input parameters. I was wondering if
someone already has some experience with it please?


Thank you

Gangotri Dey
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[Pw_forum] PDOS output for spin-orbit calculation

[Henry J Seeley]

Dear Users,

I'm having some difficulty understanding the what the output files from 
projwfc.x are actually showing. I've searched through the forum and 
couldn't find a very informative answer regarding this question. The 
projwfc.x input file documentation is not very helpful either, but 
perhaps my understanding of total angular momentum eigenfunctions is the 
limiting factor.

I currently have output files named (for example):
prefix.pdos_atm#1(Pb)_wfc#3(p_j1.5)

With data headers:
# E(eV)   ldos(E)   pdos(E)_1   pdos(E)_2   pdos(E)_3   pdos(E)_4

Now the first two columns are easy to understand, but the remaining four 
don't make sense to me. I've gathered that they refer to different m_j 
states, but they are labeled 1,2,3,4 and this confuses me. Also, #'s 1/4 
are identical, as are 2/3. I'm assuming this is because I didn't specify 
a starting magnetization.

What exactly do these four pdos atomic states represent?


Thank you very much,
Hank Seeley
Chemistry PhD student
University of Oregon
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Re: [Pw_forum] MD5 check sum

[Aditya Putatunda]

Dear Oliver,

Thanks a lot for your reply. It was annoying me too. But I coludn't find
the source to the problem.

-Aditya

On Thu, Oct 8, 2015 at 10:03 PM, Oliver Albertini 
wrote:

> I saw this binary output when I did not specify the complete path for the
> pseudopotential file in the scf.in file. In other words, you shouldn't
> use '~'.
>
> >PseudoPot. # 1 for  C read from file:
> >  ~/pseudo/C.pbe-n-rrkjus_psl.0.1.UPF
> >  MD5 check sum:@
> >  MD5 check sum: @
>
> Oliver Albertini
>
> --
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Re: [Pw_forum] Convergence NOT achieved for Sr2MnMoO6 using PAW pp

[stefano de gironcoli]

I would give a shot to local-TF, mixing-beta not too small (~ 0.3).

is it a metal ? does increasing degauss help ?
is this an instability related to the occupation of the U-projectors ?
does it converge if you if you remove U ?
does the fcc cell with 10 atoms converge ?

stefano

On 09/10/2015 09:03, 庞瑞(PANG Rui) wrote:

Dear Zhao
The most efficient way is reducing the mixing_beta, you may try 0.1 
-0.01 or even smaller if you can afford the CPU time. Is 50 enough for 
O? You may check it, the smallest value usually is given in the PP 
file. A personal experience is that do not use semi-core PP. I do not 
understand the reason but I seldom get convergence when using 
semi-core PPs in periodical cases with PWSCF.

Good luck




--


庞瑞 (PANG Rui)

South University of Science and Technology of China/Department of Physics

No.1088,Xueyuan Road, Shenzhen,Guangdong

-- Original --
*From: * "Shuai";
*Date: * Fri, Oct 9, 2015 12:00 PM
*To: * "PWSCF Forum";
*Subject: * [Pw_forum] Convergence NOT achieved for Sr2MnMoO6 using PAW pp
Dear User:

I am doing the SCF calculation of Sr2MnMoO6 using PAW Potentials but it
cannot converged.

I checked different Ecut (30Ry, 40Ry or 50Ry), mixing mode (TF or
plain), diagonalization (david or cg) and mixing_beta (0.3, 0.7), but it
always not converged.

The SCF input is:

  
   calculation   = 'scf'
   prefix   = 'Sr2MnMoO6'
   restart_mode  = 'from_scratch'
   pseudo_dir= '/'
   outdir   = '/'
  /
  
   ibrav= 1
   celldm(1) = 15.27295
   nat   = 40
   ntyp = 4
   ecutwfc= 50
   ecutrho= 600
   occupations   = 'smearing'
   smearing  = 'mp'
   degauss= 0.01
   lda_plus_u = .true.
   Hubbard_U(2)  = 4.0
  /
  
   conv_thr = 1e-8
   mixing_mode   = 'TF'
   mixing_beta   = 0.7
   diagonalization = 'david'
  /
ATOMIC_SPECIES
   Sr87.620   Sr.pbe-spn-kjpaw_psl.1.0.0.UPF
   Mn   54.938   Mn.pbe-spn-kjpaw_psl.1.0.0.UPF
   Mo   95.960   Mo.pbe-spn-kjpaw_psl.1.0.0.UPF
   O 15.999   O.pbe-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS (crystal)
   Sr0.   0.   0.
   Sr0.5000   0.   0.
   Sr0.   0.5000   0.
   Sr0.5000   0.5000   0.
   Sr0.   0.   0.5000
   Sr0.5000   0.   0.5000
   Sr0.   0.5000   0.5000
   Sr0.5000   0.5000   0.5000
   Mn   0.2500   0.2500   0.2500
   Mo   0.7500   0.2500   0.2500
   Mo   0.2500   0.7500   0.2500
   Mn   0.7500   0.7500   0.2500
   Mo   0.2500   0.2500   0.7500
   Mn   0.7500   0.2500   0.7500
   Mn   0.2500   0.7500   0.7500
   Mo   0.7500   0.7500   0.7500
   O 0.2500  -0.0140   0.2500
   O-0.0140   0.2500   0.2500
   O 0.2500   0.2500  -0.0140
   O 0.7500   0.0140   0.2500
   O 0.5140   0.2500   0.2500
   O 0.7500   0.2500   0.0140
   O 0.2500   0.5140   0.2500
   O 0.0140   0.7500   0.2500
   O 0.2500   0.7500   0.0140
   O 0.7500   0.4860   0.2500
   O 0.4860   0.7500   0.2500
   O 0.7500   0.7500  -0.0140
   O 0.2500   0.0140   0.7500
   O 0.0140   0.2500   0.7500
   O 0.2500   0.2500   0.5140
   O 0.7500  -0.0140   0.7500
   O 0.4860   0.2500   0.7500
   O 0.7500   0.2500   0.4860
   O 0.2500   0.4860   0.7500
   O-0.0140   0.7500   0.7500
   O 0.2500   0.7500   0.4860
   O 0.7500   0.5140   0.7500
   O 0.5140   0.7500   0.7500
   O 0.7500   0.7500   0.5140
K_POINTS (automatic)
   4 4 4 1 1 1

Thanks in advance for your suggestions.

Best regards,

Shuai Zhao

--
PhD candidate
Graduate School of Life Science and Systems Engineering
Kyushu Institute of Technology, Japan

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Re: [Pw_forum] Convergence NOT achieved for Sr2MnMoO6 using PAW pp

[庞瑞(PANG Rui)]

Dear Zhao
The most efficient way is reducing the mixing_beta, you may try 0.1 -0.01 or 
even smaller if you can afford the CPU time. Is 50 enough for O? You may check 
it, the smallest value usually is given in the PP file. A personal experience 
is that do not use semi-core PP. I do not understand the reason but I seldom 
get convergence when using semi-core PPs in periodical cases with PWSCF.
 
Good luck




--


庞瑞(PANG Rui)



South University of Science and Technology of China/Department of Physics

No.1088,Xueyuan Road, Shenzhen,Guangdong








 
 
 
-- Original --
From:  "Shuai";
Date:  Fri, Oct 9, 2015 12:00 PM
To:  "PWSCF Forum"; 

Subject:  [Pw_forum] Convergence NOT achieved for Sr2MnMoO6 using PAW pp

 
Dear User:

I am doing the SCF calculation of Sr2MnMoO6 using PAW Potentials but it 
cannot converged.

I checked different Ecut (30Ry, 40Ry or 50Ry), mixing mode (TF or 
plain), diagonalization (david or cg) and mixing_beta (0.3, 0.7), but it 
always not converged.

The SCF input is:

  
   calculation   = 'scf'
   prefix   = 'Sr2MnMoO6'
   restart_mode  = 'from_scratch'
   pseudo_dir= '/'
   outdir   = '/'
  /
  
   ibrav= 1
   celldm(1) = 15.27295
   nat   = 40
   ntyp = 4
   ecutwfc= 50
   ecutrho= 600
   occupations   = 'smearing'
   smearing  = 'mp'
   degauss= 0.01
   lda_plus_u = .true.
   Hubbard_U(2)  = 4.0
  /
  
   conv_thr = 1e-8
   mixing_mode   = 'TF'
   mixing_beta   = 0.7
   diagonalization = 'david'
  /
ATOMIC_SPECIES
   Sr87.620   Sr.pbe-spn-kjpaw_psl.1.0.0.UPF
   Mn   54.938   Mn.pbe-spn-kjpaw_psl.1.0.0.UPF
   Mo   95.960   Mo.pbe-spn-kjpaw_psl.1.0.0.UPF
   O 15.999   O.pbe-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS (crystal)
   Sr0.   0.   0.
   Sr0.5000   0.   0.
   Sr0.   0.5000   0.
   Sr0.5000   0.5000   0.
   Sr0.   0.   0.5000
   Sr0.5000   0.   0.5000
   Sr0.   0.5000   0.5000
   Sr0.5000   0.5000   0.5000
   Mn   0.2500   0.2500   0.2500
   Mo   0.7500   0.2500   0.2500
   Mo   0.2500   0.7500   0.2500
   Mn   0.7500   0.7500   0.2500
   Mo   0.2500   0.2500   0.7500
   Mn   0.7500   0.2500   0.7500
   Mn   0.2500   0.7500   0.7500
   Mo   0.7500   0.7500   0.7500
   O 0.2500  -0.0140   0.2500
   O-0.0140   0.2500   0.2500
   O 0.2500   0.2500  -0.0140
   O 0.7500   0.0140   0.2500
   O 0.5140   0.2500   0.2500
   O 0.7500   0.2500   0.0140
   O 0.2500   0.5140   0.2500
   O 0.0140   0.7500   0.2500
   O 0.2500   0.7500   0.0140
   O 0.7500   0.4860   0.2500
   O 0.4860   0.7500   0.2500
   O 0.7500   0.7500  -0.0140
   O 0.2500   0.0140   0.7500
   O 0.0140   0.2500   0.7500
   O 0.2500   0.2500   0.5140
   O 0.7500  -0.0140   0.7500
   O 0.4860   0.2500   0.7500
   O 0.7500   0.2500   0.4860
   O 0.2500   0.4860   0.7500
   O-0.0140   0.7500   0.7500
   O 0.2500   0.7500   0.4860
   O 0.7500   0.5140   0.7500
   O 0.5140   0.7500   0.7500
   O 0.7500   0.7500   0.5140
K_POINTS (automatic)
   4 4 4 1 1 1

Thanks in advance for your suggestions.

Best regards,

Shuai Zhao

-- 
PhD candidate
Graduate School of Life Science and Systems Engineering
Kyushu Institute of Technology, Japan

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