from:"Bin Shao"

[Wien] the sequence of doing +U and SOC in a GGA+U+SOC calculation

2016-01-21 Thread Bin Shao

Dear all,

I need to do GGA+U+SOC calculation with 3d and 4/5d atoms. I found that the
results with different sequence of doing +U and SOC were different, i.e.,
if you first do +U calculation and then +SOC, the result is different from
that of first doing SOC and then +U. Shouldn't that be the same? What is
the right way to do GGA+U+SOC calculation?

Best,

Bin Shao
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Re: [Wien] f orbital under an external magnetic field

2015-08-26 Thread Bin Shao

Dear Prof. Plaha,

Thank you for the paper!

Best,

Bin

On Mon, Aug 24, 2015 at 2:00 PM, Peter Blaha pbl...@theochem.tuwien.ac.at
wrote:

 Von: nov...@fzu.cz
 Datum: 07.08.2015 09:30

 Dear Bin Shao,

 we routinely calculate rare-earth magnetism in oxides and fluorides using
 combination of WIEN2k, Wannier90 and atomic-like program. Attached is our
 latest paper submitted to J. Rare Earth on RE Kramers ions in garnets.
  comment by P.Blaha:
 paper too big for the mailing list ! You can find the paper at
 http://www.wien2k.at/reg_user/unsupported/ at the CFP section.
 #
 The method can also be applied to RE intermetalics, though there we have
 much less experience. Let me know if you are interested.

 Pavel

  Dear Martin Pieper,
 
  Thank you for your reply.
 
  Actually, the energy difference can be observed by the photoluminescence
  experiment. I want to make a demonstration for the experiment from
  first-principles calculation.
 
  May I just ask why you go for the energy and not for the magnetization or
  the susceptibility?
 
 
  I don't know how to calculate the susceptibility of a material from
  first-principles calculation. According to the definition, it is a
  constant
  indicates the response of a material to an external magnetic field. I
 have
  got the magnetic moments for a give field, then how to get the
  susceptibility? Besides, I think the magnetic moments are almost the same
  as 4T when I changed the magnitude of the magnetic field.
 
If there is some change of the crystal field ground state this should
  show.
 
 
  Do you mean that the magnetic filed may be change the crystal field? I am
  not quite sure how to connect these two things, the magnetic field and
  crystal field.
 
  Best,
 
  Bin



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-- 
Bin Shao
Postdoc
Department of Physics, Tsinghua University
Beijing 100084, P. R. China
Email: binshao1...@gmail.com
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Re: [Wien] f orbital under an external magnetic field

2015-08-06 Thread Bin Shao

Dear Martin Pieper,

Thank you for your reply.

Actually, the energy difference can be observed by the photoluminescence
experiment. I want to make a demonstration for the experiment from
first-principles calculation.

May I just ask why you go for the energy and not for the magnetization or
 the susceptibility?


I don't know how to calculate the susceptibility of a material from
first-principles calculation. According to the definition, it is a constant
indicates the response of a material to an external magnetic field. I have
got the magnetic moments for a give field, then how to get the
susceptibility? Besides, I think the magnetic moments are almost the same
as 4T when I changed the magnitude of the magnetic field.

  If there is some change of the crystal field ground state this should
 show.


Do you mean that the magnetic filed may be change the crystal field? I am
not quite sure how to connect these two things, the magnetic field and
crystal field.

Best,

Bin

On Fri, Aug 7, 2015 at 6:35 AM, pieper pie...@ifp.tuwien.ac.at wrote:

 Dear Bin Shao,

 unfortunately I am travelling and won't be able to contribute during the
 next days. I am looking forward to comments from people with experience in
 calculations with rare earths.

 May I just ask why you go for the energy and not for the magnetization or
 the susceptibility? If there is some change of the crystal field ground
 state this should show. From your calculation you get the size of the
 magnetic moments for a given field, from that you get a susceptibility.
 From what you say something happens around 4 T. I cannot guess from the
 information I have what, but I would expect it to show in the
 susceptibility as well.

 Good luck with this interesting problem

 Martin Pieper


 ---
 Dr. Martin Pieper
 Karl-Franzens University
 Institute of Physics
 Universitätsplatz 5
 A-8010 Graz
 Austria
 Tel.: +43-(0)316-380-8564


 Am 06.08.2015 15:47, schrieb Bin Shao:

 Dear Martin Pieper，

 Thank you for your comments!

 Actually, I intend to demonstrate that the energy difference between
 the ground state of Er^3+ (S=3/2; L=6; J=15/2) and the excited state
 (S=3/2; L=0; J=3/2) can be tuned by the external magnetic field, With
 the magnetic filed and the crystal field, the excited state splits
 into four states, |+3/2, |+1/2, |-1/2, and |-3/2. For the 45 Tesla
 magnetic field, the delta energy between the |+3/2 and |-3/2 is over
 10 meV. Since we can not directly get the excited state in wien2k,
 even by forcing the occupation number, the calculation will still be
 trick.

 However, because the spin quantum number of the two states is the same
 (S=3/2), there is no spin flip from the ground state to the excited
 state. In this case, we can estimate the energy difference between the
 ground state and the excited state by calculating the energy
 difference between the occupied states of f electron in minority spin
 of the ground state and the unoccupied counterparts in minority spin
 of the ground state. The energy difference should become smaller with
 increasing the magnetic field, which can be attributed to the lower in
 energy of the |-3/2 state relative to the |+/-3/2 state with no
 magnetic field.

 Since the energy shift is in the magnitude of meV, we can not seen
 this shift from the dos calculation due to the smear of the dos. Since
 the f band is usually very local and the band is very flat, so I
 checked the eigenvalues of the 7 f-electron at the Gamma point and try
 to show the energy shift from the variations of the eigenvalues.
 However, the results show that there is only an energy shift from the
 0 T to 4 T. When the magnetic filed is increasing, the eigenvalues are
 almost the same as that of 4 T.

 This most probably is the old problem of the energy zero in
 disguise.


 This may be the problem. But I have calculated all the energy
 differences between the 3 unoccupied and 4 occupied states of f
 electron in minority spin, the 12 (3*4) values are keep the same trend
 while the magnetic filed is varied and they are all flat. For the
 different f states, they get different J and the energy shifts
 (g_J*mu_B*J*B) induced by the magnetic filed should be also different.
 So I am confused. It should be noted that the energy difference is
 independent to the energy zero.

 Best,

 Bin

 On Thu, Aug 6, 2015 at 7:23 PM, pieper pie...@ifp.tuwien.ac.at
 wrote:

 As an afterthought:

 This most probably is the old problem of the energy zero in
 disguise. The Zeeman interaction you estimated and as accounted for
 in Wien2k is basically g*mu_B*S*B. It gives you the energy
 difference between a moment pointing up and one pointing down.
 However, it has a vanishing trace, the zero is at B=0 and the center
 stays there.

 Best regards,

 Martin Pieper

 ---
 Dr. Martin Pieper
 Karl-Franzens University
 Institute of Physics
 Universitätsplatz 5
 A-8010 Graz
 Austria
 Tel.: +43-(0)316-380-8564 [3]

 Am 06.08.2015 04:55, schrieb Bin Shao:

 Dear all,

 I

Re: [Wien] f orbital under an external magnetic field

2015-08-06 Thread Bin Shao

Dear Martin Pieper，

Thank you for your comments!

Actually, I intend to demonstrate that the energy difference between the
ground state of Er^3+ (S=3/2; L=6; J=15/2) and the excited state (S=3/2;
L=0; J=3/2) can be tuned by the external magnetic field, With the magnetic
filed and the crystal field, the excited state splits into four states,
|+3/2, |+1/2, |-1/2, and |-3/2. For the 45 Tesla magnetic field, the
delta energy between the |+3/2 and |-3/2 is over 10 meV. Since we can not
directly get the excited state in wien2k, even by forcing the occupation
number, the calculation will still be trick.

However, because the spin quantum number of the two states is the same
(S=3/2), there is no spin flip from the ground state to the excited state.
In this case, we can estimate the energy difference between the ground
state and the excited state by calculating the energy difference between
the occupied states of f electron in minority spin of the ground state and
the unoccupied counterparts in minority spin of the ground state. The
energy difference should become smaller with increasing the magnetic field,
which can be attributed to the lower in energy of the |-3/2 state relative
to the |+/-3/2 state with no magnetic field.

Since the energy shift is in the magnitude of meV, we can not seen this
shift from the dos calculation due to the smear of the dos. Since the f
band is usually very local and the band is very flat, so I checked the
eigenvalues of the 7 f-electron at the Gamma point and try to show the
energy shift from the variations of the eigenvalues. However, the results
show that there is only an energy shift from the 0 T to 4 T. When the
magnetic filed is increasing, the eigenvalues are almost the same as that
of 4 T.

This most probably is the old problem of the energy zero in disguise.


This may be the problem. But I have calculated all the energy differences
between the 3 unoccupied and 4 occupied states of f electron in minority
spin, the 12 (3*4) values are keep the same trend while the magnetic filed
is varied and they are all flat. For the different f states, they get
different J and the energy shifts (g_J*\mu_B*J*B) induced by the magnetic
filed should be also different. So I am confused. It should be noted that
the energy difference is independent to the energy zero.

Best,

Bin

On Thu, Aug 6, 2015 at 7:23 PM, pieper pie...@ifp.tuwien.ac.at wrote:

 As an afterthought:

 This most probably is the old problem of the energy zero in disguise. The
 Zeeman interaction you estimated and as accounted for in Wien2k is
 basically g*\mu_B*S*B. It gives you the energy difference between a moment
 pointing up and one pointing down. However, it has a vanishing trace, the
 zero is at B=0 and the center stays there.

 Best regards,

 Martin Pieper


 ---
 Dr. Martin Pieper
 Karl-Franzens University
 Institute of Physics
 Universitätsplatz 5
 A-8010 Graz
 Austria
 Tel.: +43-(0)316-380-8564


 Am 06.08.2015 04:55, schrieb Bin Shao:

 Dear all,

 I made calculations of a compound with Er^3+(4f^11 5d^0 6s^0, ground
 state S=3/2, L=6, J=15/2) doping under an external magnetic field. I
 got the corresponding occupation of Er^3+ with 7 electrons in majority
 spin and 4 electrons in minority spin. With soc including, I got
 eigenvalues at Gamma point of the Er^3+ under the magnetic field from
 4 Tesla to 45 Tesla. However, the picture indicates that the
 eigenvalues with the different magnetic fields almost keep the same as
 that of 4 T. Why? According to a simple estimation, the magnetic field
 of 45 T will introduce an energy shift about 10 meV, that would
 definitely be seen from the figure.

 Any comments will be appreciated. Thank you in advance!

 Best regards,

 Bin


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-- 
Bin Shao
Postdoc
Department of Physics, Tsinghua University
Beijing 100084, P. R. China
Email: binshao1...@gmail.com
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[Wien] f orbital under an external magnetic field

2015-08-05 Thread Bin Shao

Dear all,

I made calculations of a compound with Er^3+(4f^11 5d^0 6s^0, ground state
S=3/2, L=6, J=15/2) doping under an external magnetic field. I got the
corresponding occupation of Er^3+ with 7 electrons in majority spin and 4
electrons in minority spin. With soc including, I got eigenvalues at Gamma
point of the Er^3+ under the magnetic field from 4 Tesla to 45 Tesla.
However, the picture indicates that the eigenvalues with the different
magnetic fields almost keep the same as that of 4 T. Why? According to a
simple estimation, the magnetic field of 45 T will introduce an energy
shift about 10 meV, that would definitely be seen from the figure.

Any comments will be appreciated. Thank you in advance!

Best regards,

Bin
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[Wien] eigenvalues of a particular k-point

2015-08-04 Thread Bin Shao

Dear all,

I intend to get the eigenvalues of a particular k-point, so after the scf
calculation, I used the command x lapw2 -up/dn -soc -c -p -help_files to
get case.helpXXX.

However, the case.helpXXX files I got just include the eigenvalues of the
occupied states without the eigenvalues of  unoccupied states. So how to
output all the eigenvalues of all the states in the case.helpXXX?

Best,

Bin

-- 
Bin Shao
Postdoc
Department of Physics, Tsinghua University
Beijing 100084, P. R. China
Email: binshao1...@gmail.com
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Re: [Wien] eigenvalues of a particular k-point

2015-08-04 Thread Bin Shao

Dear Prof. Blaha,

Thank you for your reply.

Best,

Bin

On Tue, Aug 4, 2015 at 5:01 PM, Peter Blaha pbl...@theochem.tuwien.ac.at
wrote:

 If you want to get the eigenvalues look at:

 case.output1(up/dn)   or case.energy

 or with SO_

 case.outputsoup  or case.energysoup

 In k-parallel, the files have _X attached and you have to find your
 k-point in the corresponding file.
 

 If you want the character of each state (partial charges), use

 x lapw2 -so -up/dn -p -qtl

 case.outputup  contains the partial charges of all eigenvalues.

 I don't think, you need the help files.


 On 08/04/2015 09:22 AM, Bin Shao wrote:

 Dear all,

 I intend to get the eigenvalues of a particular k-point, so after the
 scf calculation, I used the command x lapw2 -up/dn -soc -c -p
 -help_files to get case.helpXXX.

 However, the case.helpXXX files I got just include the eigenvalues of
 the occupied states without the eigenvalues of  unoccupied states. So
 how to output all the eigenvalues of all the states in the case.helpXXX?

 Best,

 Bin

 --
 Bin Shao
 Postdoc
 Department of Physics, Tsinghua University
 Beijing 100084, P. R. China
 Email: binshao1...@gmail.com mailto:binshao1...@gmail.com


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 --

   P.Blaha
 --
 Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
 Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
 WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
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-- 
Bin Shao
Postdoc
Department of Physics, Tsinghua University
Beijing 100084, P. R. China
Email: binshao1...@gmail.com
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Re: [Wien] How to set the occupation number in Wien2k?

2015-08-02 Thread Bin Shao

The qtl lines for spin up is

:QTL013: 1.0036 2.8012 0.2016 6.8976 0.9330 0.9328 0.9340 0.0384 0.0388
0.0388 0.0436 0.0436
Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low
E-f-low

There is 7 f electrons. Why the occupation number in dmat files is less
than 7 (about 4)?

The calculation got a magnetic solution with 7 muB and the dmat was from a
GGA+SOC.

I usually use the magnetic field only together with l=0.

what's the meaning of l? the quantum number of angular moment?


-- 
Bin Shao
Postdoc
Department of Physics, Tsinghua University
Beijing 100084, P. R. China
Email: binshao1...@gmail.com
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Re: [Wien] How to set the occupation number in Wien2k?

2015-08-02 Thread Bin Shao

Dear  Laurence Marks

Thank you for your reply!

Best,

Bin


On Mon, Aug 3, 2015 at 8:58 AM, Laurence Marks l-ma...@northwestern.edu
wrote:

 Laurence Marks



-- 
Bin Shao
Postdoc
Department of Physics, Tsinghua University
Beijing 100084, P. R. China
Email: binshao1...@gmail.com
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[Wien] LDA+U and external magnetic field

2015-07-31 Thread Bin Shao

Dear all,

I intend to calculated the split of f-band in the external magnetic field.
Normally, the Hubbard U should be applied to the f-orbital. So how to
achieve LDA+U and the external magnetic field in a single scf calculation?

Best,

Bin

-- 
Bin Shao
Postdoc
Department of Physics, Tsinghua University
Beijing 100084, P. R. China
Email: binshao1...@gmail.com
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Re: [Wien] How to set the occupation number in Wien2k?

2015-07-31 Thread Bin Shao

Dear Gavin Abo,

Thank you so much!

Best,

Bin

On Fri, Jul 31, 2015 at 12:12 PM, Gavin Abo gs...@crimson.ua.edu wrote:

 See below.

 I don't know the format of the dmat file, would you please explain it?
 following is the context of a dmatup file. Thank you in advance!


 The numbers on the following two lines are followed by their corresponding
 labels of what they should be.

13 atom density matrix
 3  0.00  0.00  0.00 L, Lx,Ly,Lz in global orthogonal system


 Refer to the previous post in the mailing list by Dr. Cottenier [
 http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02116.html
 ]. The numbers below should be for the (2*L+1)x(2*L+1) density matrix of
 complex numbers, which is a 7x7 matrix as L=3 above.

   5.76270339E-01  0.E+00   -8.66790974E-08  3.29043727E-08
  -2.24161752E-07  1.72347313E-075.58531331E-05  2.30086491E-04
  -5.37530708E-07 -7.01312031E-071.98862942E-09 -8.58493382E-09
   5.78151009E-04 -3.74224657E-04
  -8.66790974E-08 -3.29043727E-085.76633315E-01  0.E+00
   5.57130017E-08 -4.36780408E-08   -1.21969818E-07  1.46047202E-07
   5.90667580E-05 -9.47502784E-05   -4.68993581E-07 -5.95444548E-07
  -1.98862942E-09  8.58493382E-09
  -2.24161752E-07 -1.72347313E-075.57130017E-08  4.36780408E-08
   5.77158509E-01  0.E+00   -6.12646581E-10 -1.11388230E-09
  -1.47774878E-07  9.52462899E-07   -5.90667580E-05  9.47502784E-05
  -5.37530708E-07 -7.01312031E-07
   5.58531331E-05 -2.30086491E-04   -1.21969818E-07 -1.46047202E-07
  -6.12646581E-10  1.11388230E-095.75297567E-01  0.E+00
   6.12646581E-10  1.11388230E-09   -1.21969818E-07  1.46047202E-07
  -5.58531331E-05 -2.30086491E-04
  -5.37530708E-07  7.01312031E-075.90667580E-05  9.47502784E-05
  -1.47774878E-07 -9.52462899E-076.12646581E-10 -1.11388230E-09
   5.77158509E-01  0.E+00   -5.57130017E-08  4.36780408E-08
  -2.24161752E-07  1.72347313E-07
   1.98862942E-09  8.58493382E-09   -4.68993581E-07  5.95444548E-07
  -5.90667580E-05 -9.47502784E-05   -1.21969818E-07 -1.46047202E-07
  -5.57130017E-08 -4.36780408E-085.76633315E-01  0.E+00
   8.66790974E-08 -3.29043727E-08
   5.78151009E-04  3.74224657E-04   -1.98862942E-09 -8.58493382E-09
  -5.37530708E-07  7.01312031E-07   -5.58531331E-05  2.30086491E-04
  -2.24161752E-07 -1.72347313E-078.66790974E-08  3.29043727E-08
   5.76270339E-01  0.E+00


 The lines below have the same format as above, but for atom 14.


14 atom density matrix
 3  0.00  0.00  0.00 L, Lx,Ly,Lz in global orthogonal system
   5.76261515E-01  0.E+001.30110587E-07 -3.87381465E-08
  -2.25277705E-07  1.75501792E-07   -1.15173902E-04 -3.27901601E-04
  -5.32417957E-07 -6.82260781E-07   -6.72709049E-09 -7.82570204E-09
   5.56822811E-04 -3.92737053E-04
   1.30110587E-07  3.87381465E-085.76667494E-01  0.E+00
  -7.75148059E-08  4.53572943E-08   -1.16875692E-07  1.48407965E-07
  -4.07689274E-05  1.00478739E-04   -4.68619014E-07 -5.95991576E-07
   6.72709049E-09  7.82570204E-09
  -2.25277705E-07 -1.75501792E-07   -7.75148059E-08 -4.53572943E-08
   5.77143274E-01  0.E+001.03693597E-08  1.14348564E-08
  -1.32001537E-07  9.39887986E-074.07689274E-05 -1.00478739E-04
  -5.32417957E-07 -6.82260781E-07
  -1.15173902E-04  3.27901601E-04   -1.16875692E-07 -1.48407965E-07
   1.03693597E-08 -1.14348564E-085.75319573E-01  0.E+00
  -1.03693597E-08 -1.14348564E-08   -1.16875692E-07  1.48407965E-07
   1.15173902E-04  3.27901601E-04
  -5.32417957E-07  6.82260781E-07   -4.07689274E-05 -1.00478739E-04
  -1.32001537E-07 -9.39887986E-07   -1.03693597E-08  1.14348564E-08
   5.77143274E-01  0.E+007.75148059E-08 -4.53572943E-08
  -2.25277705E-07  1.75501792E-07
  -6.72709049E-09  7.82570204E-09   -4.68619014E-07  5.95991576E-07
   4.07689274E-05  1.00478739E-04   -1.16875692E-07 -1.48407965E-07
   7.75148059E-08  4.53572943E-085.76667494E-01  0.E+00
  -1.30110587E-07  3.87381465E-08
   5.56822811E-04  3.92737053E-046.72709049E-09 -7.82570204E-09
  -5.32417957E-07  6.82260781E-071.15173902E-04 -3.27901601E-04
  -2.25277705E-07 -1.75501792E-07   -1.30110587E-07 -3.87381465E-08
   5.76261515E-01  0.E+00


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Postdoc
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Beijing 100084, P. R. China
Email: binshao1...@gmail.com
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Re: [Wien] How to set the occupation number in Wien2k?

2015-07-31 Thread Bin Shao

BTW, the spin-orbit coupling was included in the calculation.

Best,

Bin

On Fri, Jul 31, 2015 at 4:20 PM, Bin Shao binshao1...@gmail.com wrote:

 Dear Gavin Abo,

 Thank you for your reply. The previous post is very helpful.

 But I am confused about the occupation number in my dmat files. According
 to previous post, for atom 13 (Gd^3+ f7) the occupation numbers of m = 3 2
 1 0 -1 -2 -3 orbital in majority spin are  5.76270339E-01,
 5.76633315E-01,  5.77158509E-01,  5.75297567E-01, 5.77143274E-01,
 5.76633315E-01 and 5.76270339E-01, respectively, which are not 1. And I
 checked the dmatdn files in which the occupation numbers are almost zero.
 Why the occupation numbers in majority spin are not equal to 1?

 Best,

 Bin

 On Fri, Jul 31, 2015 at 2:13 PM, Bin Shao binshao1...@gmail.com wrote:

 Dear Gavin Abo,

 Thank you so much!

 Best,

 Bin

 On Fri, Jul 31, 2015 at 12:12 PM, Gavin Abo gs...@crimson.ua.edu wrote:

 See below.

 I don't know the format of the dmat file, would you please explain it?
 following is the context of a dmatup file. Thank you in advance!


 The numbers on the following two lines are followed by their
 corresponding labels of what they should be.

13 atom density matrix
 3  0.00  0.00  0.00 L, Lx,Ly,Lz in global orthogonal
 system


 Refer to the previous post in the mailing list by Dr. Cottenier [
 http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02116.html
 ]. The numbers below should be for the (2*L+1)x(2*L+1) density matrix
 of complex numbers, which is a 7x7 matrix as L=3 above.

   5.76270339E-01  0.E+00   -8.66790974E-08  3.29043727E-08
  -2.24161752E-07  1.72347313E-075.58531331E-05  2.30086491E-04
  -5.37530708E-07 -7.01312031E-071.98862942E-09 -8.58493382E-09
   5.78151009E-04 -3.74224657E-04
  -8.66790974E-08 -3.29043727E-085.76633315E-01  0.E+00
   5.57130017E-08 -4.36780408E-08   -1.21969818E-07  1.46047202E-07
   5.90667580E-05 -9.47502784E-05   -4.68993581E-07 -5.95444548E-07
  -1.98862942E-09  8.58493382E-09
  -2.24161752E-07 -1.72347313E-075.57130017E-08  4.36780408E-08
   5.77158509E-01  0.E+00   -6.12646581E-10 -1.11388230E-09
  -1.47774878E-07  9.52462899E-07   -5.90667580E-05  9.47502784E-05
  -5.37530708E-07 -7.01312031E-07
   5.58531331E-05 -2.30086491E-04   -1.21969818E-07 -1.46047202E-07
  -6.12646581E-10  1.11388230E-095.75297567E-01  0.E+00
   6.12646581E-10  1.11388230E-09   -1.21969818E-07  1.46047202E-07
  -5.58531331E-05 -2.30086491E-04
  -5.37530708E-07  7.01312031E-075.90667580E-05  9.47502784E-05
  -1.47774878E-07 -9.52462899E-076.12646581E-10 -1.11388230E-09
   5.77158509E-01  0.E+00   -5.57130017E-08  4.36780408E-08
  -2.24161752E-07  1.72347313E-07
   1.98862942E-09  8.58493382E-09   -4.68993581E-07  5.95444548E-07
  -5.90667580E-05 -9.47502784E-05   -1.21969818E-07 -1.46047202E-07
  -5.57130017E-08 -4.36780408E-085.76633315E-01  0.E+00
   8.66790974E-08 -3.29043727E-08
   5.78151009E-04  3.74224657E-04   -1.98862942E-09 -8.58493382E-09
  -5.37530708E-07  7.01312031E-07   -5.58531331E-05  2.30086491E-04
  -2.24161752E-07 -1.72347313E-078.66790974E-08  3.29043727E-08
   5.76270339E-01  0.E+00


 The lines below have the same format as above, but for atom 14.


14 atom density matrix
 3  0.00  0.00  0.00 L, Lx,Ly,Lz in global orthogonal
 system
   5.76261515E-01  0.E+001.30110587E-07 -3.87381465E-08
  -2.25277705E-07  1.75501792E-07   -1.15173902E-04 -3.27901601E-04
  -5.32417957E-07 -6.82260781E-07   -6.72709049E-09 -7.82570204E-09
   5.56822811E-04 -3.92737053E-04
   1.30110587E-07  3.87381465E-085.76667494E-01  0.E+00
  -7.75148059E-08  4.53572943E-08   -1.16875692E-07  1.48407965E-07
  -4.07689274E-05  1.00478739E-04   -4.68619014E-07 -5.95991576E-07
   6.72709049E-09  7.82570204E-09
  -2.25277705E-07 -1.75501792E-07   -7.75148059E-08 -4.53572943E-08
   5.77143274E-01  0.E+001.03693597E-08  1.14348564E-08
  -1.32001537E-07  9.39887986E-074.07689274E-05 -1.00478739E-04
  -5.32417957E-07 -6.82260781E-07
  -1.15173902E-04  3.27901601E-04   -1.16875692E-07 -1.48407965E-07
   1.03693597E-08 -1.14348564E-085.75319573E-01  0.E+00
  -1.03693597E-08 -1.14348564E-08   -1.16875692E-07  1.48407965E-07
   1.15173902E-04  3.27901601E-04
  -5.32417957E-07  6.82260781E-07   -4.07689274E-05 -1.00478739E-04
  -1.32001537E-07 -9.39887986E-07   -1.03693597E-08  1.14348564E-08
   5.77143274E-01  0.E+007.75148059E-08 -4.53572943E-08
  -2.25277705E-07  1.75501792E-07
  -6.72709049E-09  7.82570204E-09   -4.68619014E-07  5.95991576E-07
   4.07689274E-05  1.00478739E-04   -1.16875692E-07 -1.48407965E-07
   7.75148059E-08  4.53572943E-085.76667494E-01  0.E+00
  -1.30110587E-07  3.87381465E-08
   5.56822811E-04  3.92737053E-046.72709049E-09 -7.82570204E-09
  -5.32417957E-07  6.82260781E-071.15173902E-04 -3.27901601E-04
  -2.25277705E-07

Re: [Wien] How to set the occupation number in Wien2k?

2015-07-30 Thread Bin Shao

 -1.25454263E-07  1.55945590E-08
 -3.83747134E-08  1.02980616E-08   -2.52676732E-07  4.58406152E-07
 -7.38149567E-05  2.11893162E-04   -1.40686856E-09 -6.27484363E-10
  3.75010176E-08  5.40545717E-085.79413329E-01  0.E+00
 -5.68524961E-08  2.64274454E-08
  8.48249718E-04  8.02329527E-043.83747134E-08 -1.02980616E-08
 -3.64139093E-07  3.51643524E-077.65780707E-05 -1.65560451E-04
 -1.25454263E-07 -1.55945590E-08   -5.68524961E-08 -2.64274454E-08
  5.79105531E-01  0.E+00
--

Best,

Bin

On Fri, Jul 17, 2015 at 8:41 PM, Bin Shao binshao1...@gmail.com wrote:

 Dear Prof. P.Blaha,

 Thank you very much!

 Best,

 Bin Shao

 On Thu, Jul 16, 2015 at 5:36 PM, Peter Blaha pbl...@theochem.tuwien.ac.at
  wrote:

 In an GGA+U calculation you can manipulate case.dmatup/dn and specify
 occupations as you like. (Note, this will most likely also involve
 off-diagonal elements because you need to form real-spherical harmonics
 out of the complex dmats).

 Then runx orb -up/dn(producing case.vorbup/dn

 runsp -orbc

 makes a constraint calculations with fixed orbital potentials. However,
 there is no guarantee that this leads then the the desired occupancy !!
 All it does is: it will lower the potential of the occupied orbitals and
 if this shift is large enough, it may work.

 after scf  you can use

 x lapwdm -up/dn  to create new case.damt (and check if this has the
 desired occupation). Eventually afterwards you continue with

 runsp -orb

 to see if this configuration remains (meta-)stable or if the dmats change
 back to something differently ...

 
 Alternatively, you can treat 4f electrons as core with a specific
 number of 4f electrons. I think there is some description by P.Novak on the
 web for this. (I would not recommend this)


 On 07/16/2015 09:55 AM, Bin Shao wrote:

 Dear all,

 I want to calculate an excited state of Er ion and need to set the
 occupation number of f electron. Can we achieve it in Wien2k? Since the
 orbital occupations are expressed into a spherical harmonics basis, can
 we set them manually and do a constrained DFT calculation?

 any comments will be appreciated and thank you in advance,

 Best regards,

 Bin Shao

 --
 Bin Shao
 Postdoc
 Department of Physics, Tsinghua University
 Beijing 100084, P. R. China
 Email: binshao1...@gmail.com mailto:binshao1...@gmail.com


 ___
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 --

   P.Blaha
 --
 Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
 Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
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 --
 Bin Shao
 Postdoc
 Department of Physics, Tsinghua University
 Beijing 100084, P. R. China
 Email: binshao1...@gmail.com




-- 
Bin Shao
Postdoc
Department of Physics, Tsinghua University
Beijing 100084, P. R. China
Email: binshao1...@gmail.com
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Re: [Wien] How to set the occupation number in Wien2k?

2015-07-17 Thread Bin Shao

Dear Prof. P.Blaha,

Thank you very much!

Best,

Bin Shao

On Thu, Jul 16, 2015 at 5:36 PM, Peter Blaha pbl...@theochem.tuwien.ac.at
wrote:

 In an GGA+U calculation you can manipulate case.dmatup/dn and specify
 occupations as you like. (Note, this will most likely also involve
 off-diagonal elements because you need to form real-spherical harmonics
 out of the complex dmats).

 Then runx orb -up/dn(producing case.vorbup/dn

 runsp -orbc

 makes a constraint calculations with fixed orbital potentials. However,
 there is no guarantee that this leads then the the desired occupancy !!
 All it does is: it will lower the potential of the occupied orbitals and
 if this shift is large enough, it may work.

 after scf  you can use

 x lapwdm -up/dn  to create new case.damt (and check if this has the
 desired occupation). Eventually afterwards you continue with

 runsp -orb

 to see if this configuration remains (meta-)stable or if the dmats change
 back to something differently ...

 
 Alternatively, you can treat 4f electrons as core with a specific number
 of 4f electrons. I think there is some description by P.Novak on the web
 for this. (I would not recommend this)


 On 07/16/2015 09:55 AM, Bin Shao wrote:

 Dear all,

 I want to calculate an excited state of Er ion and need to set the
 occupation number of f electron. Can we achieve it in Wien2k? Since the
 orbital occupations are expressed into a spherical harmonics basis, can
 we set them manually and do a constrained DFT calculation?

 any comments will be appreciated and thank you in advance,

 Best regards,

 Bin Shao

 --
 Bin Shao
 Postdoc
 Department of Physics, Tsinghua University
 Beijing 100084, P. R. China
 Email: binshao1...@gmail.com mailto:binshao1...@gmail.com


 ___
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 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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 http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html


 --

   P.Blaha
 --
 Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
 Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
 WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
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-- 
Bin Shao
Postdoc
Department of Physics, Tsinghua University
Beijing 100084, P. R. China
Email: binshao1...@gmail.com
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[Wien] errors in lapw

2012-02-03 Thread Bin Shao

Dear all,

I am running wien2k 11.1 on a cluster with Centos 6 under a pbs queuing
system. The job is submitted in a k-point parallel mode and the total 36
kpoints are divided by 16 cups. But there comes some errors in lapw2 and
the dnlapw2_18/19/20.error files are not empty. At the same time, the job
in pbs system seems dead and can not be killed by the pbs command. The
administrator check the computing node and command top shows that the node
is experiencing very heavy load above 40. Further, ps aux shows that there
are 16 lapw2 processes but not running or say suspended. The jobs caused a
heavy load and triggered the self-protection mechanism of the OS, which
automatically suspends any running process including ssh login except root
account.

Any comments will be appreciated and thanks in advanced.

The followings are the error files and case.dayfile.
dnlapw2_18/19/20.error--
Error in LAPW2


-case.output2dn_19
...
   KVEC( 73563) =   -19   -599.10461
   KVEC( 73564) =   -19   24   -99.10461
   KVEC( 73565) =   -19   2499.10461
   KVEC( 73566) =19  -24   -99.10461
   KVEC( 73567) =19  -2499.10461
   KVEC( 73568) =195   -99.10461
   KVEC( 73569) =19599.10461
   KVE


case.dayfile---
...
[14]   Done  ( ( $remote $machine[$p] cd $PWD;$t
$exe ${def}_${loop}.def $loop;fixerror_lapw ${def}_$loop; rm -f
.lock_$lockfile[$p] )  .stdout2_$loop; if ( -f .stdout2_$loop )
bashtime2csh.pl_lapw .stdout2_$loop  .temp2_$loop; grep \% .temp2_$loop 
.time2_$loop; grep -v \% .temp2_$loop | perl -e print stderr STDIN )
[9]Done  ( ( $remote $machine[$p] cd $PWD;$t
$exe ${def}_${loop}.def $loop;fixerror_lapw ${def}_$loop; rm -f
.lock_$lockfile[$p] )  .stdout2_$loop; if ( -f .stdout2_$loop )
bashtime2csh.pl_lapw .stdout2_$loop  .temp2_$loop; grep \% .temp2_$loop 
.time2_$loop; grep -v \% .temp2_$loop | perl -e print stderr STDIN )
[4]Done  ( ( $remote $machine[$p] cd $PWD;$t
$exe ${def}_${loop}.def $loop;fixerror_lapw ${def}_$loop; rm -f
.lock_$lockfile[$p] )  .stdout2_$loop; if ( -f .stdout2_$loop )
bashtime2csh.pl_lapw .stdout2_$loop  .temp2_$loop; grep \% .temp2_$loop 
.time2_$loop; grep -v \% .temp2_$loop | perl -e print stderr STDIN )
[4] 18809
-

-:log
...
Thu Feb  2 17:58:03 CST 2012 (x) lapw1 -c -dn -p -orb
Thu Feb  2 19:46:53 CST 2012 (x) lapw2 -c -up -p
Thu Feb  2 19:51:36 CST 2012 (x) sumpara -up -d
Thu Feb  2 19:52:07 CST 2012 (x) lapw2 -c -dn -p


(If more information is needed, I will provide.)

Best,

-- 
Bin Shao, Ph.D. Candidate
College of Information Technical Science, Nankai University
94 Weijin Rd. Nankai Dist. Tianjin 300071, China
Email: bshao at mail.nankai.edu.cn
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[Wien] how to kill wien2k job instantly under pbs queuing system

2012-01-23 Thread Bin Shao

Dear all,

how to kill wien2k job instantly under pbs queuing system? The processes
will stay on the computer, through the job has already been killed by the
command of pbs system.

Best,

-- 
Bin Shao, Ph.D. Candidate
College of Information Technical Science, Nankai University
94 Weijin Rd. Nankai Dist. Tianjin 300071, China
Email: bshao at mail.nankai.edu.cn
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[Wien] spin moment in case.scf and case.scfdmup

2012-01-06 Thread Bin Shao

Dear Prof. Peter Blaha,

Thank you for your reply.

I check the part charge in sphere in case.scf2up/dn and found the spin
moment from d is about 1.9 muB which is the same with that in case.scfdmup.

The case.scf would not be written in non-scf calculation, so can I conclude
that after spin-orbit coupling, the spin moment changed?

best regards,


On Fri, Jan 6, 2012 at 12:33 AM, Peter Blaha
pblaha at theochem.tuwien.ac.atwrote:

 Check case.scf2up/dn. From the differences in these files you can also get
 the spin moment (and also decomposed into s,p,d,.. from :QTLxxx)
 It should agree with lapwdm.

 Am 05.01.2012 15:53, schrieb Bin Shao:

 Dear all,

 I intend to calculate the orbital moment and MAE by using Force theorem.
 First I did a self-consistent calculation then did the non-scf calculation
 with different magnetization
 directions by using the commands as following.

 x lapwso -up -p -orb -c
 x lapw2 -up -p -so -c
 x lapw2 -dn -p -so -c
 x lapwdm -up -p -so -c

 (-orb for using GGA+U in the system)

 In this way, I obtain the orbital moment in the case.scfdmup file, for
 example

 --**--**
 --**--**
 :ORB001:  ORBITAL MOMENT: -0.00187  0.00855  0.49744 PROJECTION ON M
  0.49744
 :SPI001:  SPIN MOMENT:  -0.2   0.8   1.90505 PROJECTION ON M
  1.90505
 --**--**
 --**--**

 however, I found there is a difference (about 0.5 muB) between the spin
 moment in case.scfdmup and case.scf produced by the scf calculation.

 --**--**
 --**--**
 :MMI001: MAGNETIC MOMENT IN SPHERE   1=2.45641
 --**--**
 --**--**

 I have searched the maillist and found the answer to the difference
 provided by Prof. Novak

  in LAPWDM you calculate the spin moment from selected electrons
 only (usually d or f),
while moment in the sphere is the sum from all electrons: you can
 check it by running
LAPWDM for all s,p, d and f states.

 But I think the spin moment from s, p states would not larger than 0.5
 muB. So how the difference comes from? spin orbit coupling?

 Any suggestion will be appreciated, thank you in advanced.

 Best,


 --
 Bin Shao, Ph.D. Candidate
 College of Information Technical Science, Nankai University
 94 Weijin Rd. Nankai Dist. Tianjin 300071, China
 Email: bshao at mail.nankai.edu.cn mailto:bshao at 
 mail.nankai.edu.**cnbshao at mail.nankai.edu.cn
 



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 --

  P.Blaha
 --**--**
 --
 Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
 Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/**
 theochem/ http://info.tuwien.ac.at/theochem/
 --**--**
 --
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-- 
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College of Information Technical Science, Nankai University
94 Weijin Rd. Nankai Dist. Tianjin 300071, China
Email: bshao at mail.nankai.edu.cn
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[Wien] .machines files and pbs system

2011-11-09 Thread Bin Shao

Dear Prof. Peter Blaha,

Thank your for your reply!

Best,

On Wed, Nov 9, 2011 at 12:23 AM, Peter Blaha
pblaha at theochem.tuwien.ac.atwrote:

 The problem is the following:

 When doing a scf calculation (run_lapw -p), the
 x lapw1 -p step will use the.machines   file
 for parallelization (usually created on the fly by the PBS job),
 but at the same time it will create automatically a
 .processes  file, which will be used for parallelization
 of the later steps of an scf (lapwso, lapw2).

 This scheme allows to modify the .machines file DURING a running
 scf calculation.

 Thus what you have to do is modify your PBS script and create instead of
 the .machines file the   .processes file.

 Just examine an existing file, its content should be clear from that.

 Am 08.11.2011 12:07, schrieb Bin Shao:

 Dear all,

 I use PBS system to submit jobs to a cluster with the K-point
 parallelization mode. I intend to do a nos-scf calculation (soc) after a
 scf calculation. In the scf
 calculation, the .machines files were created by the script in the wien2k
 website. Then, I copy the directory including the old .machines files of
 scf to a new directory to
 do the nonscf calculation with the same submitting script, just replacing
 the scf wien2k command with nonscf one. When I submit the new job, the pbs
 system shows that the
 new job run in the new nodes, but it actually run in the old nodes.

 The following is the script to submit jobs:

 # setting up local SCRATCH
 #setenv SCRATCH /tmp/$PBS_JOBID

 # creating .machines
 cat $PBS_NODEFILE  .machines_current
 set aa=`wc .machines_current`
 echo '#'  .machines

 # run lapw1/2 using k-point parallel
 set i=1
 while ($i = $aa[1])
   echo -n '1:'  .machines
 #  head -$i .machines_current |tail -1  .machines
   set nn = `head -$i .machines_current |tail -1`
   echo $nn  .machines
 #  echo -n '1:'  .machines
 #  echo $nn  .machines
 #  rsh $nn mkdir -p $SCRATCH
   @ i++
 end
 echo 'granularity:1' .machines
 echo 'extrafine:1' .machines

 # setup $delay and $sleepy
 setenv LAPW_DELAY  1
 setenv LAPW_SLEEPY  1

 # Wien2k command
 runsp_lapw -p -i 100 -ec 0.01 -NI (scf)
 --**--**
 -
 # Wien2k command
 x lapwso -up -p -c  (nonscf)
 x lapw2 -up -p -so -c
 x lapw2 -dn -p -so -c

 So how can I submit the new job (nonscf) to a different nodes?

 Thank you in advanced. Any suggestion will be appreciated!

 Best regards,

 --
 Bin Shao, Ph.D. Candidate
 College of Information Technical Science, Nankai University
 94 Weijin Rd. Nankai Dist. Tianjin 300071, China
 Email: bshao at mail.nankai.edu.cn mailto:bshao at 
 mail.nankai.edu.**cnbshao at mail.nankai.edu.cn
 



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 Wien at zeus.theochem.tuwien.ac.**at Wien at zeus.theochem.tuwien.ac.at
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 --
 --**---
 Peter Blaha
 Inst. Materials Chemistry, TU Vienna
 Getreidemarkt 9, A-1060 Vienna, Austria
 Tel: +43-1-5880115671
 Fax: +43-1-5880115698
 email: pblaha at theochem.tuwien.ac.at
 --**---
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 Wien at zeus.theochem.tuwien.ac.**at Wien at zeus.theochem.tuwien.ac.at
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-- 
Bin Shao, Ph.D. Candidate
College of Information Technical Science, Nankai University
94 Weijin Rd. Nankai Dist. Tianjin 300071, China
Email: bshao at mail.nankai.edu.cn
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[Wien] .machines files and pbs system

2011-11-08 Thread Bin Shao

Dear all,

I use PBS system to submit jobs to a cluster with the K-point
parallelization mode. I intend to do a nos-scf calculation (soc) after a
scf calculation. In the scf calculation, the .machines files were created
by the script in the wien2k website. Then, I copy the directory including
the old .machines files of scf to a new directory to do the nonscf
calculation with the same submitting script, just replacing the scf wien2k
command with nonscf one. When I submit the new job, the pbs system shows
that the new job run in the new nodes, but it actually run in the old nodes.

The following is the script to submit jobs:

# setting up local SCRATCH
#setenv SCRATCH /tmp/$PBS_JOBID

# creating .machines
cat $PBS_NODEFILE  .machines_current
set aa=`wc .machines_current`
echo '#'  .machines

# run lapw1/2 using k-point parallel
set i=1
while ($i = $aa[1])
  echo -n '1:'  .machines
#  head -$i .machines_current |tail -1  .machines
  set nn = `head -$i .machines_current |tail -1`
  echo $nn  .machines
#  echo -n '1:'  .machines
#  echo $nn  .machines
#  rsh $nn mkdir -p $SCRATCH
  @ i++
end
echo 'granularity:1' .machines
echo 'extrafine:1' .machines

# setup $delay and $sleepy
setenv LAPW_DELAY  1
setenv LAPW_SLEEPY  1

# Wien2k command
runsp_lapw -p -i 100 -ec 0.01 -NI (scf)
-
# Wien2k command
x lapwso -up -p -c  (nonscf)
x lapw2 -up -p -so -c
x lapw2 -dn -p -so -c

So how can I submit the new job (nonscf) to a different nodes?

Thank you in advanced. Any suggestion will be appreciated!

Best regards,

-- 
Bin Shao, Ph.D. Candidate
College of Information Technical Science, Nankai University
94 Weijin Rd. Nankai Dist. Tianjin 300071, China
Email: bshao at mail.nankai.edu.cn
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[Wien] lapwdm

2011-10-26 Thread Bin Shao

Dear all,

I intend to calculate the orbital moment of A atom in my system with LDA+U
and spin-orbital coupling. First, I did a scf calculation with LDA+U, then I
did a nos-scf calculation with soc. As the UG said that the orbital moment
will be automatic printed in the case.scfdmup/dn. But I forgot to include A
atom which I care about in case.indm. To get the orbital moment of A atom, I
ran lapwdm -up/dn -so with the new input files case.indm. It seems the
program only update the case.scfdmup. My question is whether the orbital
moment of A in the new case.scfdmup is what I need. If not, which file?

Thank you very much!

Best

-- 
Bin Shao, Ph.D. Candidate
College of Information Technical Science, Nankai University
94 Weijin Rd. Nankai Dist. Tianjin 300071, China
Email: bshao at mail.nankai.edu.cn
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[Wien] lapwdm

2011-10-26 Thread Bin Shao

Dear Stefaan,

Thank you for your replying.

Actually, I intend to calculate the magnetic anisotropy energy (mae) with
force theorem, so I need to do non-scf soc calculation after the scf
non-soc. At the same time, the LDA+U is needed for the system, but U is not
applied to atom A. As a result, I did not include atom A in case.indmc at
the scf-calculation step. However, at the nos-scf soc step, the orbital
moment of atom A is also what I want.

so my step is

scf-calculation with LDA+U
x lapwso -up -p -orb -c
x lapw2 -up -p -so -c
x lapw2 -dn -p -so -c
x lapwdm -up -p -so -c
x lapwdm -dn -p -so -c

Am I right?

Best,

Bin

On Wed, Oct 26, 2011 at 9:00 PM, Stefaan Cottenier 
Stefaan.Cottenier at ugent.be wrote:


  I intend to calculate the orbital moment of A atom in my system with
 LDA+U and spin-orbital coupling. First, I did a scf calculation with
 LDA+U, then I did a nos-scf calculation with soc. As the UG said that
 the orbital moment will be automatic printed in the case.scfdmup/dn. But
 I forgot to include A atom which I care about in case.indm. To get the
 orbital moment of A atom, I ran lapwdm -up/dn -so with the new input
 files case.indm. It seems the program only update the case.scfdmup. My
 question is whether the orbital moment of A in the new case.scfdmup is
 what I need. If not, which file?


 Indeed, case.scfdmup is the place to look. However, do you have a specific
 reason why to do a non-selfconsistent spin-orbit calculation? If not, do it
 selfconsistently (and use case.indmc and x lapwdm -c -up -so instead).

 Stefaan
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 Wien at zeus.theochem.tuwien.ac.**at Wien at zeus.theochem.tuwien.ac.at
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-- 
Bin Shao, Ph.D. Candidate
College of Information Technical Science, Nankai University
94 Weijin Rd. Nankai Dist. Tianjin 300071, China
Email: bshao at mail.nankai.edu.cn
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[Wien] lapwdm

2011-10-26 Thread Bin Shao

x lapwdm -up -p -so -c (add atom A to case.indmc)
x lapwdm -dn -p -so -c

On Wed, Oct 26, 2011 at 9:55 PM, Bin Shao binshao1118 at gmail.com wrote:

 Dear Stefaan,

 Thank you for your replying.

 Actually, I intend to calculate the magnetic anisotropy energy (mae) with
 force theorem, so I need to do non-scf soc calculation after the scf
 non-soc. At the same time, the LDA+U is needed for the system, but U is not
 applied to atom A. As a result, I did not include atom A in case.indmc at
 the scf-calculation step. However, at the nos-scf soc step, the orbital
 moment of atom A is also what I want.

 so my step is

 scf-calculation with LDA+U
 x lapwso -up -p -orb -c
 x lapw2 -up -p -so -c
 x lapw2 -dn -p -so -c
 x lapwdm -up -p -so -c
 x lapwdm -dn -p -so -c

 Am I right?

 Best,

 Bin


 On Wed, Oct 26, 2011 at 9:00 PM, Stefaan Cottenier 
 Stefaan.Cottenier at ugent.be wrote:


  I intend to calculate the orbital moment of A atom in my system with
 LDA+U and spin-orbital coupling. First, I did a scf calculation with
 LDA+U, then I did a nos-scf calculation with soc. As the UG said that
 the orbital moment will be automatic printed in the case.scfdmup/dn. But
 I forgot to include A atom which I care about in case.indm. To get the
 orbital moment of A atom, I ran lapwdm -up/dn -so with the new input
 files case.indm. It seems the program only update the case.scfdmup. My
 question is whether the orbital moment of A in the new case.scfdmup is
 what I need. If not, which file?


 Indeed, case.scfdmup is the place to look. However, do you have a specific
 reason why to do a non-selfconsistent spin-orbit calculation? If not, do it
 selfconsistently (and use case.indmc and x lapwdm -c -up -so instead).

 Stefaan
 __**_
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.**at Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien




 --
 Bin Shao, Ph.D. Candidate
 College of Information Technical Science, Nankai University
 94 Weijin Rd. Nankai Dist. Tianjin 300071, China
 Email: bshao at mail.nankai.edu.cn




-- 
Bin Shao, Ph.D. Candidate
College of Information Technical Science, Nankai University
94 Weijin Rd. Nankai Dist. Tianjin 300071, China
Email: bshao at mail.nankai.edu.cn
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[Wien] local axis of PDOS

2011-07-21 Thread Bin Shao

Dear all,

As we know, the d-electron orbitals will split to eg and t2g in a octahedron
structure. However, there will be a rotation between the local axis of the
octahedron and the globe axis of the supercell in *.struct in some cases. In
my opinion, the *.struct will give the projected DOS according to the globe
axis, am i right?

I wander how to get the projected DOS according to the local axis. Please
give me some suggestions, thank you in advanced!

Best regards,

-- 
Bin Shao, Ph.D. Candidate
College of Information Technical Science, Nankai University
94 Weijin Rd. Nankai Dist. Tianjin 300071, China
Email: bshao at mail.nankai.edu.cn
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[Wien] sum of eigenvalue

2010-12-16 Thread Bin Shao

Dear Prof. Peter Blaha,

Thank you for your suggestion for summing up eigenvalues!

But something still puzzle me. After soc, I find the eigenvalues in
case.energyso or case.help_files of spin-up and spin-down keep the same
value,  while the values given in the last line of case.scf2_up/dn are
different. Why?


Please give me some comments, thank you in advanced!

Best,

-- 
Bin Shao, Ph.D. Candidate
College of Information Technical Science, Nankai University
94 Weijin Rd. Nankai Dist. Tianjin 300071, China
Email: binshao1118 at gmail.com
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[Wien] sum of eigenvalue

2010-12-10 Thread Bin Shao

Dear all,

According the force theorem method, we can calculate MAE by the following
steps in wien2k:

1. nosoc-scf
2. x lapwso -up
3. x lapw2 -so -up/dn
4. add SUM of EIGENVALUE of spin-up and that of spin-dn
5. get the difference of the above value with different directions of
magnetization

But when I intend to find the MAE contribution from different k-points, I
encountered some problems. I tried to sum the eigenvalues at some special
k-point manually from the case.energysodn/up files and used the fermi energy
to determine the occupied states. Next I sum the eigenvalue of this occupied
states including spin-up and spin-down and then get the difference of this
values with different directions. In some cases, the contribution to MAE at
a k-points maybe very large and the reason is that there may be one less
occupied band near the fermi level in one direction than another. I have
check the references and found a method called state-tracking to avoid this.

So here is my question, how does the wien2k code obtain the SUM of
EIGENVALUE in lapw2 to avoid the problem mentioned above? Please give me
some comments, thank you in advanced!

Best regards,

--
Bin Shao, Ph.D. Candidate
College of Information Technical Science, Nankai University
94 Weijin Rd. Nankai Dist. Tianjin 300071, China
Email: binshao1118 at gmail.com
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[Wien] sum of eigenvalue

2010-12-10 Thread Bin Shao

Dear Prof. Peter Blaha,

Thank you for your quick reply!

I recheck the description of input file of lapw2 in UG and note the efmod.
But how to sum up eigenvalues at one single k-point in wien2k, can you give
me some suggestions?

On Fri, Dec 10, 2010 at 4:08 PM, Peter Blaha
pblaha at theochem.tuwien.ac.atwrote:

No, state-tracking is not implemented.

Summing up eigenvalues by hand is not that easy for a metal.

You need to consider the different weights for different k-points, and
you need to consider that near EF some eigenvalues will not necessarily
have
occupation 0/1, but better integration methods like TETRA or TEMP(S)
( and not the primitive root-sampling which you attempt) will
lead to partial occupations of those states.

For sure, SO can change the occupation of some states and I don't see
anything bad by that.

Am 10.12.2010 08:25, schrieb Bin Shao:

Dear all,

According the force theorem method, we can calculate MAE by the following
steps in wien2k:

1. nosoc-scf
2. x lapwso -up
3. x lapw2 -so -up/dn
4. add SUM of EIGENVALUE of spin-up and that of spin-dn
5. get the difference of the above value with different directions of
magnetization

But when I intend to find the MAE contribution from different k-points, I
encountered some problems. I tried to sum the eigenvalues at some special
k-point manually from the
case.energysodn/up files and used the fermi energy to determine the
occupied states. Next I sum the eigenvalue of this occupied states including
spin-up and spin-down and then get
the difference of this values with different directions. In some cases,
the contribution to MAE at a k-points maybe very large and the reason is
that there may be one less
occupied band near the fermi level in one direction than another. I have
check the references and found a method called state-tracking to avoid this.

So here is my question, how does the wien2k code obtain the SUM of
EIGENVALUE in lapw2 to avoid the problem mentioned above? Please give me
some comments, thank you in advanced!

Best regards,

--
Bin Shao, Ph.D. Candidate
College of Information Technical Science, Nankai University
94 Weijin Rd. Nankai Dist. Tianjin 300071, China
Email: binshao1118 at gmail.com mailto:binshao1118 at gmail.com

___
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.atWWW:
http://info.tuwien.ac.at/theochem/
--
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[Wien] sum of eigenvalue

2010-12-10 Thread Bin Shao

Dear Prof. Peter Blaha,

Thank you for your suggestion!

I check the help file and find the weight, the following is the
eigenvalue at GAMMA point and the Fermi energy is 0.61087 Ry.

  BAND#  50  E=  0.60975  WEIGHT= 0.0090090
  L= 00.00443   0.004 0.000 0.000 0.000 0.000
  L= 10.0   0.000 0.000 0.000 0.000 0.000
PX:   0.0   0.000 0.000 0.000 0.000 0.000
PY:   0.0   0.000 0.000 0.000 0.000 0.000
PZ:   0.0   0.000 0.000 0.000 0.000 0.000
  L= 20.00046   0.000 0.000 0.001 0.000 0.000
   DZ2:   0.00046   0.000 0.000 0.001 0.000 0.000
 DX2Y2:   0.0   0.000 0.000 0.000 0.000 0.000
   DXY:   0.0   0.000 0.000 0.000 0.000 0.000
   DXZ:   0.0   0.000 0.000 0.000 0.000 0.000
   DYZ:   0.0   0.000 0.000 0.000 0.000 0.000
  L= 30.0   0.000 0.000 0.000 0.000 0.000
  L= 40.1   0.000 0.000 0.000 0.000 0.000
  L= 50.0   0.000 0.000 0.000 0.000 0.000
  L= 60.0   0.000 0.000 0.000 0.000 0.000
  BAND#  51  E=  0.61232  WEIGHT= 0.0090090
  L= 00.0   0.000 0.000 0.000 0.000 0.000
  L= 10.0   0.000 0.000 0.000 0.000 0.000
PX:   0.0   0.000 0.000 0.000 0.000 0.000
PY:   0.0   0.000 0.000 0.000 0.000 0.000
PZ:   0.0   0.000 0.000 0.000 0.000 0.000
  L= 20.00109   0.001 0.000 0.004-0.001-0.001
   DZ2:   0.0   0.000 0.000 0.000 0.000 0.000
 DX2Y2:   0.00108   0.001 0.000 0.004-0.001-0.001
   DXY:   0.1   0.000 0.000 0.000 0.000 0.000
   DXZ:   0.0   0.000 0.000 0.000 0.000 0.000
   DYZ:   0.0   0.000 0.000 0.000 0.000 0.000
  L= 30.0   0.000 0.000 0.000 0.000 0.000
  L= 40.00010   0.000 0.000 0.000 0.000 0.000
  L= 50.0   0.000 0.000 0.000 0.000 0.000
  L= 60.0   0.000 0.000 0.000 0.000 0.000
 BAND#  52  E=  0.62412  WEIGHT= 0.0090090
  L= 00.0   0.000 0.000 0.000 0.000 0.000
  L= 10.11412   0.114 0.000 0.000 0.000 0.000
PX:   0.0   0.000 0.000 0.000 0.000 0.000
PY:   0.0   0.000 0.000 0.000 0.000 0.000
PZ:   0.11412   0.114 0.000 0.000 0.000 0.000
  L= 20.0   0.000 0.000 0.000 0.000 0.000
   DZ2:   0.0   0.000 0.000 0.000 0.000 0.000
 DX2Y2:   0.0   0.000 0.000 0.000 0.000 0.000
   DXY:   0.0   0.000 0.000 0.000 0.000 0.000
   DXZ:   0.0   0.000 0.000 0.000 0.000 0.000
   DYZ:   0.0   0.000 0.000 0.000 0.000 0.000
  L= 30.00069   0.001 0.000 0.000 0.000 0.000
  L= 40.0   0.000 0.000 0.000 0.000 0.000
  L= 50.0   0.000 0.000 0.000 0.000 0.000
  L= 60.0   0.000 0.000 0.000 0.000 0.000

:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.61087

It seems the WEIGHT keeps the same at different bands, or I find it in the
wrong place? For a metal, or I just should add the second column from L=0 to
L=6 and that is the weight of this band? The integration should be done for
all the bands in the energy window at one k-point and the occupied state
should not be judge from the Fermi level because of partial occupations. Am
I right?

On Fri, Dec 10, 2010 at 5:41 PM, Peter Blaha
pblaha at theochem.tuwien.ac.atwrote:

 The weight files as well as the help files (option -help) contain the
 integration weights
 for each k-point and eigenvalue.

 Am 10.12.2010 09:30, schrieb Bin Shao:

 Dear Prof. Peter Blaha,

 Thank you for your quick reply!

 I recheck the description of input file of lapw2 in UG and note the
 efmod. But how to sum up eigenvalues at one single k-point in wien2k, can
 you give me some suggestions?

 On Fri, Dec 10, 2010 at 4:08 PM, Peter Blaha 
 pblaha at theochem.tuwien.ac.at mailto:pblaha at theochem.tuwien.ac.at
 wrote:

No, state-tracking is not implemented.

Summing up eigenvalues by hand is not that easy for a metal.

You need to consider the different weights for different k-points, and
you need to consider that near EF some eigenvalues will not necessarily
 have
occupation 0/1, but better integration methods like TETRA or TEMP(S)
( and not the primitive root-sampling which you attempt) will
lead to partial occupations of those states.

For sure, SO can

[Wien] sum of eigenvalue

2010-12-10 Thread Bin Shao

Thank you very much! I'll recheck my files.

If I just give one single k-point in the case.klist, whether I would get
sum of eigenvalue in the case.scf2 file after rerunning lapw2?

On Fri, Dec 10, 2010 at 9:55 PM, Peter Blaha
pblaha at theochem.tuwien.ac.atwrote:

 No, the weights are not always constant for a given k-point, but they
 could.
 However, they can also change, can even be negative (TETRA with Bl?chl
 corrections) and eigenvalues
 above EF may have quite a large weight because of the integration.

 The sum of all weights should give the number of valence electrons.

 Eg. for a simple tic test I get:

 :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.86727
  BAND#   1  E= -3.26258  WEIGHT= 0.0312500
  BAND#   2  E= -1.49651  WEIGHT= 0.0312500
  BAND#   3  E= -1.49651  WEIGHT= 0.0312500
  BAND#   4  E= -1.49651  WEIGHT= 0.0312500
  BAND#   5  E= -0.08469  WEIGHT= 0.0312500
  BAND#   6  E=  0.92224  WEIGHT= 0.0257860 above EF, but still large w
  BAND#   7  E=  0.92224  WEIGHT= 0.0257860
  BAND#   8  E=  0.92224  WEIGHT= 0.0257860
  BAND#   9  E=  0.99313  WEIGHT=-0.651 negative w !
  BAND#  10  E=  0.99313  WEIGHT=-0.651
  BAND#  11  E=  0.99313  WEIGHT=-0.651
  BAND#   1  E= -3.25813  WEIGHT= 0.250
  BAND#   2  E= -1.52461  WEIGHT= 0.250
  BAND#   3  E= -1.49897  WEIGHT= 0.250
  BAND#   4  E= -1.49897  WEIGHT= 0.250
  BAND#   5  E=  0.02466  WEIGHT= 0.250
  BAND#   6  E=  0.64700  WEIGHT= 0.2504040
  BAND#   7  E=  0.72336  WEIGHT= 0.2535309 close to EF larger w than
 below
  BAND#   8  E=  0.72336  WEIGHT= 0.2535309
  BAND#   9  E=  1.01544  WEIGHT=-0.0008899
  BAND#  10  E=  1.01544  WEIGHT=-0.0008899
  BAND#   1  E= -3.25364  WEIGHT= 0.125
  BAND#   2  E= -1.55117  WEIGHT= 0.125
  BAND#   3  E= -1.50157  WEIGHT= 0.125
  BAND#   4  E= -1.50157  WEIGHT= 0.125
  BAND#   5  E=  0.20974  WEIGHT= 0.125
  BAND#   6  E=  0.39818  WEIGHT= 0.125
  BAND#   7  E=  0.62467  WEIGHT= 0.125
  BAND#   8  E=  0.62467  WEIGHT= 0.125 all w constant
  BAND#   1  E= -3.25671  WEIGHT= 0.1875000
  BAND#   2  E= -1.52182  WEIGHT= 0.1875000
  BAND#   3  E= -1.50556  WEIGHT= 0.1875000
  BAND#   4  E= -1.50556  WEIGHT= 0.1875000
  BAND#   5  E=  0.03641  WEIGHT= 0.1875000
  BAND#   6  E=  0.58861  WEIGHT= 0.1879710
  BAND#   7  E=  0.80969  WEIGHT= 0.1865482
  BAND#   8  E=  0.83200  WEIGHT= 0.1019824
  BAND#   9  E=  0.83200  WEIGHT= 0.1019824
  BAND#   1  E= -3.25227  WEIGHT= 0.750
  BAND#   2  E= -1.54015  WEIGHT= 0.750
  BAND#   3  E= -1.51595  WEIGHT= 0.750
  BAND#   4  E= -1.50813  WEIGHT= 0.750
  BAND#   5  E=  0.13902  WEIGHT= 0.750
  BAND#   6  E=  0.52475  WEIGHT= 0.750
  BAND#   7  E=  0.63523  WEIGHT= 0.750
  BAND#   8  E=  0.71248  WEIGHT= 0.750
  BAND#   9  E=  0.98758  WEIGHT=-0.0075898
  BAND#   1  E= -3.25371  WEIGHT= 0.375
  BAND#   2  E= -1.53522  WEIGHT= 0.375
  BAND#   3  E= -1.51754  WEIGHT= 0.375
  BAND#   4  E= -1.50160  WEIGHT= 0.375
  BAND#   5  E=  0.13833  WEIGHT= 0.375
  BAND#   6  E=  0.51271  WEIGHT= 0.375
  BAND#   7  E=  0.64842  WEIGHT= 0.375
  BAND#   8  E=  0.65307  WEIGHT= 0.375
  BAND#   9  E=  1.04897  WEIGHT=-0.0022389
  BAND#   1  E= -3.25089  WEIGHT= 0.0937500
  BAND#   2  E= -1.54388  WEIGHT= 0.0937500
  BAND#   3  E= -1.51460  WEIGHT= 0.0937500
  BAND#   4  E= -1.51460  WEIGHT= 0.0937500
  BAND#   5  E=  0.08511  WEIGHT= 0.0937500
  BAND#   6  E=  0.60765  WEIGHT= 0.0937500
  BAND#   7  E=  0.72329  WEIGHT= 0.0937500
  BAND#   8  E=  0.86574  WEIGHT= 0.0492509
  BAND#   9  E=  0.86574  WEIGHT= 0.0492509
  BAND#   1  E= -3.25084  WEIGHT= 0.1875000
  BAND#   2  E= -1.52943  WEIGHT= 0.1875000
  BAND#   3  E= -1.52943  WEIGHT= 0.1875000
  BAND#   4  E= -1.51581  WEIGHT= 0.1875000
  BAND#   5  E=  0.13981  WEIGHT= 0.1875000
  BAND#   6  E=  0.61914  WEIGHT= 0.1875000
  BAND#   7  E=  0.61914  WEIGHT= 0.1875000
  BAND#   8  E=  0.64556  WEIGHT= 0.1875000
  BAND#   9  E=  1.09991  WEIGHT=-0.029
  BAND#  10  E=  1.09991  WEIGHT=-0.029



 Am 10.12.2010 14:16, schrieb Bin Shao:

 Dear Prof. Peter Blaha,

 Thank you for your suggestion!

 I check the help file and find the weight, the following is the
 eigenvalue at GAMMA point and the Fermi energy is 0.61087 Ry.

   BAND#  50  E=  0.60975  WEIGHT= 0.0090090
   L= 00.00443   0.004 0.000 0.000 0.000 0.000
   L= 10.0   0.000 0.000 0.000 0.000 0.000
 PX:   0.0   0.000 0.000 0.000 0.000 0.000
 PY:   0.0   0.000 0.000 0.000 0.000 0.000
 PZ:   0.0   0.000 0.000 0.000 0.000 0.000
   L= 20.00046   0.000 0.000 0.001 0.000 0.000
DZ2:   0.00046   0.000 0.000 0.001 0.000 0.000
  DX2Y2:   0.0   0.000 0.000 0.000 0.000 0.000
DXY:   0.0   0.000 0.000 0.000 0.000 0.000

[Wien] The eigenvalues of special k-point after doing spin-orbita coupling

2010-11-26 Thread Bin Shao

Dear all,

I intend to calculate the MAE with the force theory and now I want to find
the contribution of the special k-point to MAE. I can find the sum of
occupied eigenvalues in bottom of the scf2dn/up files, but where to find the
occupied eigenvalues of the special k-point after doing spin-orbit coupling?

Thank you in advanced!

Best regards,

-- 
Bin Shao, Ph.D. Candidate
College of Information Technical Science, Nankai University
94 Weijin Rd. Nankai Dist. Tianjin 300071, China
Email: binshao1118 at gmail.com
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[Wien] how to plot 3D fermi surface using XCrySDen

2010-11-19 Thread Bin Shao

Dear Prof. Peter Blaha,

Thank you for your reply!

I will first test it without parallelization.

Best regards,

On Thu, Nov 18, 2010 at 11:18 PM, Peter Blaha
pblaha at theochem.tuwien.ac.atwrote:

Fermi surfaces with WIEN2k AND spin-orbit coupling are not supported by
standard xcrysden.

A quick test you could make is to
a) test it first without parallelization:
b) cp case.outputso case.output1
can it now plot the FS ?

If not, you need to download the source code and modify some
scripts/programs to
allow this.

The relevant routines are probablyTcl/fs/wnFS.tcland
F/wn_readbands.f

In the tcl script you can see that it will always use case.output1(up/dn),
but not case.outputso (creation of the def file).

Then it executes the fortran programreadbands
and I'm not sure if this can read the outputso file properly.
You may need to adjust it.

The error in wn_readbakgen is probaly a follow-up error (unless you do not
have
case.outputkgen).

Am 18.11.2010 03:03, schrieb Bin Shao:

Dear all,

I intended to plot the fermi surface by using XCrySDen. First I searched
the maillist and found some suggestions

I save the data and start the following to prepare the data for Fermi
surface plotting with XCrySDen (k points have been prepared without

shift as
required by XCrySDen) ---

x lapw1 -p
x lapwso -p
x lapw2 -so -fermi -p

so I ran the above command in cluster and put the files produced in
parallel mode, such as case.klist and case.output*, into one sigle file and
then transfer them to my PC. But
when the XCrySDen read the data, there came a error saying

ERROR: while excuting
exec
~/XCrySDen/bin/wn_readbakgen bakgen.def.

So if I use the XCrySDen without calling the wien2k command, which kind of
data did the program need to plot fermi surface?

Thank you in advanced!

Best regards,

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[Wien] how to plot 3D fermi surface using XCrySDen

2010-11-18 Thread Bin Shao

Dear all,

I intended to plot the fermi surface by using XCrySDen. First I searched the
maillist and found some suggestions

I save the data and start the following to prepare the data for Fermi
surface plotting with XCrySDen (k points have been prepared without

shift as
required by XCrySDen) ---

x lapw1 -p
x lapwso -p
x lapw2 -so -fermi -p

so I ran the above command in cluster and put the files produced in parallel
mode, such as case.klist and case.output*, into one sigle file and then
transfer them to my PC. But when the XCrySDen read the data, there came a
error saying

ERROR: while excuting
exec
~/XCrySDen/bin/wn_readbakgen bakgen.def.

So if I use the XCrySDen without calling the wien2k command, which kind of
data did the program need to plot fermi surface?

Thank you in advanced!

Best regards,

-- 
Bin Shao, Ph.D. Candidate
College of Information Technical Science, Nankai University
94 Weijin Rd. Nankai Dist. Tianjin 300071, China
Email: binshao1118 at gmail.com
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[Wien] select complex calculation by using init_lapw

2010-10-27 Thread Bin Shao

Dear all,

I intend to initialize a complex calculation by using init_lapw, but I have
no idea how to make it for the information in init_lapw -h do not mention
option about complex calculation (e.g. -c), or I just need to initialize a
normal calculation and then copy the case.in* files into case.in*c?

Thank you in advance!

Best regards,

-- 
Bin Shao, Ph.D. Candidate
College of Information Technical Science, Nankai University
94 Weijin Rd. Nankai Dist. Tianjin 300071, China
Email: binshao1118 at gmail.com
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[Wien] select complex calculation by using init_lapw

2010-10-27 Thread Bin Shao

Dear Prof. Peter Blaha,

Thank you for your reply!


On Wed, Oct 27, 2010 at 3:37 PM, Peter Blaha
pblaha at theochem.tuwien.ac.atwrote:

 init_lapw will determine the symmetry by itself and will find out that you
 do not have inversion symmetry.
 No need to worry.

 Am 27.10.2010 09:12, schrieb Bin Shao:

 Dear all,

 I intend to initialize a complex calculation by using init_lapw, but I
 have no idea how to make it for the information in init_lapw -h do not
 mention option about complex
 calculation (e.g. -c), or I just need to initialize a normal calculation
 and then copy the case.in http://case.in* files into case.in 
 http://case.in*c?


 Thank you in advance!

 Best regards,

 --
 Bin Shao, Ph.D. Candidate
 College of Information Technical Science, Nankai University
 94 Weijin Rd. Nankai Dist. Tianjin 300071, China
 Email: binshao1118 at gmail.com mailto:binshao1118 at gmail.com



 ___
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien


 --

  P.Blaha
 --
 Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
 Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
 Email: blaha at theochem.tuwien.ac.atWWW:
 http://info.tuwien.ac.at/theochem/
 --
 ___
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien




-- 
Bin Shao, Ph.D. Candidate
College of Information Technical Science, Nankai University
94 Weijin Rd. Nankai Dist. Tianjin 300071, China
Email: binshao1118 at gmail.com
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[Wien] MAE of Co hcp

2010-10-25 Thread Bin Shao

Dear Prof. Peter Blaha,

Thank you for your suggestion about calculating MAE.

I adopt it and successfully create the case.struct file using P1 symmetry.
But when I used the w2web to initialize the calculation of a cubic system,
the kgen program produces only 2052 k-point since I specified the divisions
of the reciprocal unit-cell vectors, 16x16x16 without shift the k-mesh and
not adding inversion symmetry (for clicking the complex calculation in the
session information). So why there is only almost half of the k-point? Or I
must manually create the klist file with command x kgen -so?

Thank you in advance!

Best regards,

On Fri, Oct 15, 2010 at 8:01 PM, Peter Blaha
pblaha at theochem.tuwien.ac.atwrote:

 No, you are NOT using P1 symmetry (but you have 24 symops.)

 As I said, you have to find a common symmetry for all your cases. Your
 struct file definitely
 does not do this.

 If you are unable to manage this by yourself, eventually you may have to
 use a trick like
 adding a 3rd atom at some arbitrary position, so that the WIEN2k
 initialization programs
 really find P1 symmetry with only ONE symop. (or the common one). Stop the
 initialization
 after kgen.
 After you have this, remove the 3rd atom from struct and in* files and run
 lstart and dstart
 to complete the initialization.
 The runsp
 save_lapw
 The do the spinorbit+lapw2 for the two directions.

 PS: Please note: As far as I remember, the MAE of Co is only a few mycroRy,
 i.e. one had to use
 enormous k-meshes to get anything meaningful (and LDA/GGA is wrong anyway
 ?). Check literature.


 Am 13.10.2010 10:27, schrieb Bin Shao:

 Dear Prof. Peter Blaha,

 With your suggestion, I recalculate the hcp Co in P1 symmetry with
 experiment parameters, and the k-mesh is 40x40x24. Then I get the energy in
 (001), (100) and (010) direction.
 But I find that the energy in (100) is large than (001) and that in (010)
 is smaller than (001). In my opinion, they should be the same in (100) and
 in (010) direction.

 Please give me some comments, and the attachment is my struct file.

 Thank you in advance!

 Best,

 On Tue, Oct 12, 2010 at 2:46 PM, Peter Blaha 
 pblaha at theochem.tuwien.ac.at mailto:pblaha at theochem.tuwien.ac.at
 wrote:

If you change the k-mesh, you need to recalculate also lapw1.

However, the proper approach is to find a symmetry (usually the lower
 one), which accommodates
both directions of the magnetization (usually you can run also the
 higher symmetry case with the
low symmetry). Run already the non-SO calculation in this symmetry and
 then use only
lapwso/lapw2 with the two directions in case.inso.



Am 12.10.2010 05:24, schrieb Bin Shao:

Dear all,

I intend to calculate the MAE of hcp Co with force theorem. After
 the nosoc scf calculation, I add the soc non-selfconsistently with the
 directions of M || c and M || a,
respectively. I use the initso_lapw to prepare the input files
 which creats new structs and new klists for spin-polarized case. Then I run
 the program by commands

x lapwso -up -p
x lapw2 -c -up -p
x lapw2 -c -dn -p

But here comes some errors in lapw2,

dnlapw2.error

  
 
'FERMI' - number of k-points inconsistent when reading kgen
'FERMI' - check IN1 and KGEN files!
**  testerror: Error in Parallel LAPW2

  
 

Before Co hcp, I calculated the case of Fe monolayer with the same
 approach, but no errors. How to deal with the problem or do I need to
 provide some more input files?

Any suggestion will be appriciated, thank you in advance!

Best regards,

--
Bin Shao, Ph.D. Candidate
College of Information Technical Science, Nankai University
94 Weijin Rd. Nankai Dist. Tianjin 300071, China
Email: binshao1118 at gmail.com mailto:binshao1118 at gmail.com
 mailto:binshao1118 at gmail.com mailto:binshao1118 at gmail.com



___
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at mailto:
 Wien at zeus.theochem.tuwien.ac.at

http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien


--

  P.Blaha

  --
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at mailto:blaha at 
 theochem.tuwien.ac.at
WWW: http://info.tuwien.ac.at/theochem/

  --
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 Wien

[Wien] MAE of Co hcp

2010-10-16 Thread Bin Shao

Thank you very much for your suggestions!

On Fri, Oct 15, 2010 at 8:01 PM, Peter Blaha
pblaha at theochem.tuwien.ac.atwrote:

 No, you are NOT using P1 symmetry (but you have 24 symops.)

 As I said, you have to find a common symmetry for all your cases. Your
 struct file definitely
 does not do this.

 If you are unable to manage this by yourself, eventually you may have to
 use a trick like
 adding a 3rd atom at some arbitrary position, so that the WIEN2k
 initialization programs
 really find P1 symmetry with only ONE symop. (or the common one). Stop the
 initialization
 after kgen.
 After you have this, remove the 3rd atom from struct and in* files and run
 lstart and dstart
 to complete the initialization.
 The runsp
 save_lapw
 The do the spinorbit+lapw2 for the two directions.

 PS: Please note: As far as I remember, the MAE of Co is only a few mycroRy,
 i.e. one had to use
 enormous k-meshes to get anything meaningful (and LDA/GGA is wrong anyway
 ?). Check literature.


 Am 13.10.2010 10:27, schrieb Bin Shao:

 Dear Prof. Peter Blaha,

 With your suggestion, I recalculate the hcp Co in P1 symmetry with
 experiment parameters, and the k-mesh is 40x40x24. Then I get the energy in
 (001), (100) and (010) direction.
 But I find that the energy in (100) is large than (001) and that in (010)
 is smaller than (001). In my opinion, they should be the same in (100) and
 in (010) direction.

 Please give me some comments, and the attachment is my struct file.

 Thank you in advance!

 Best,

 On Tue, Oct 12, 2010 at 2:46 PM, Peter Blaha 
 pblaha at theochem.tuwien.ac.at mailto:pblaha at theochem.tuwien.ac.at
 wrote:

If you change the k-mesh, you need to recalculate also lapw1.

However, the proper approach is to find a symmetry (usually the lower
 one), which accommodates
both directions of the magnetization (usually you can run also the
 higher symmetry case with the
low symmetry). Run already the non-SO calculation in this symmetry and
 then use only
lapwso/lapw2 with the two directions in case.inso.



Am 12.10.2010 05:24, schrieb Bin Shao:

Dear all,

I intend to calculate the MAE of hcp Co with force theorem. After
 the nosoc scf calculation, I add the soc non-selfconsistently with the
 directions of M || c and M || a,
respectively. I use the initso_lapw to prepare the input files
 which creats new structs and new klists for spin-polarized case. Then I run
 the program by commands

x lapwso -up -p
x lapw2 -c -up -p
x lapw2 -c -dn -p

But here comes some errors in lapw2,

dnlapw2.error

  
 
'FERMI' - number of k-points inconsistent when reading kgen
'FERMI' - check IN1 and KGEN files!
**  testerror: Error in Parallel LAPW2

  
 

Before Co hcp, I calculated the case of Fe monolayer with the same
 approach, but no errors. How to deal with the problem or do I need to
 provide some more input files?

Any suggestion will be appriciated, thank you in advance!

Best regards,

--
Bin Shao, Ph.D. Candidate
College of Information Technical Science, Nankai University
94 Weijin Rd. Nankai Dist. Tianjin 300071, China
Email: binshao1118 at gmail.com mailto:binshao1118 at gmail.com
 mailto:binshao1118 at gmail.com mailto:binshao1118 at gmail.com



___
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Wien at zeus.theochem.tuwien.ac.at mailto:
 Wien at zeus.theochem.tuwien.ac.at

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--

  P.Blaha

  --
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at mailto:blaha at 
 theochem.tuwien.ac.at
WWW: http://info.tuwien.ac.at/theochem/

  --
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 Wien at zeus.theochem.tuwien.ac.at

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 --
 Bin Shao, Ph.D. Candidate
 College of Information Technical Science, Nankai University
 94 Weijin Rd. Nankai Dist. Tianjin 300071, China
 Email: binshao1118 at gmail.com mailto:binshao1118 at gmail.com



 ___
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien


 --

  P.Blaha
 --
 Peter BLAHA

[Wien] MAE of Co hcp

2010-10-13 Thread Bin Shao

Dear Prof. Peter Blaha,

With your suggestion, I recalculate the hcp Co in P1 symmetry with
experiment parameters, and the k-mesh is 40x40x24. Then I get the energy in
(001), (100) and (010) direction. But I find that the energy in (100) is
large than (001) and that in (010) is smaller than (001). In my opinion,
they should be the same in (100) and in (010) direction.

Please give me some comments, and the attachment is my struct file.

Thank you in advance!

Best,

On Tue, Oct 12, 2010 at 2:46 PM, Peter Blaha
pblaha at theochem.tuwien.ac.atwrote:

 If you change the k-mesh, you need to recalculate also lapw1.

 However, the proper approach is to find a symmetry (usually the lower
 one), which accommodates
 both directions of the magnetization (usually you can run also the higher
 symmetry case with the
 low symmetry). Run already the non-SO calculation in this symmetry and then
 use only
 lapwso/lapw2 with the two directions in case.inso.



 Am 12.10.2010 05:24, schrieb Bin Shao:

 Dear all,

 I intend to calculate the MAE of hcp Co with force theorem. After the
 nosoc scf calculation, I add the soc non-selfconsistently with the
 directions of M || c and M || a,
 respectively. I use the initso_lapw to prepare the input files which
 creats new structs and new klists for spin-polarized case. Then I run the
 program by commands

 x lapwso -up -p
 x lapw2 -c -up -p
 x lapw2 -c -dn -p

 But here comes some errors in lapw2,

 dnlapw2.error

 
 'FERMI' - number of k-points inconsistent when reading kgen
 'FERMI' - check IN1 and KGEN files!
 **  testerror: Error in Parallel LAPW2

 

 Before Co hcp, I calculated the case of Fe monolayer with the same
 approach, but no errors. How to deal with the problem or do I need to
 provide some more input files?

 Any suggestion will be appriciated, thank you in advance!

 Best regards,

 --
 Bin Shao, Ph.D. Candidate
 College of Information Technical Science, Nankai University
 94 Weijin Rd. Nankai Dist. Tianjin 300071, China
 Email: binshao1118 at gmail.com mailto:binshao1118 at gmail.com



 ___
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien


 --

  P.Blaha
 --
 Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
 Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
 Email: blaha at theochem.tuwien.ac.atWWW:
 http://info.tuwien.ac.at/theochem/
 --
 ___
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien




-- 
Bin Shao, Ph.D. Candidate
College of Information Technical Science, Nankai University
94 Weijin Rd. Nankai Dist. Tianjin 300071, China
Email: binshao1118 at gmail.com
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[Wien] MAE of Co hcp

2010-10-12 Thread Bin Shao

Dear Prof. Peter Blaha,

Thank you for your suggestion.

So if I use the space group P1 for all the cases, it will be ok just for
more cpu time.

On Tue, Oct 12, 2010 at 2:46 PM, Peter Blaha
pblaha at theochem.tuwien.ac.atwrote:

If you change the k-mesh, you need to recalculate also lapw1.

However, the proper approach is to find a symmetry (usually the lower
one), which accommodates
both directions of the magnetization (usually you can run also the higher
symmetry case with the
low symmetry). Run already the non-SO calculation in this symmetry and then
use only
lapwso/lapw2 with the two directions in case.inso.

Am 12.10.2010 05:24, schrieb Bin Shao:

Dear all,

I intend to calculate the MAE of hcp Co with force theorem. After the
nosoc scf calculation, I add the soc non-selfconsistently with the
directions of M || c and M || a,
respectively. I use the initso_lapw to prepare the input files which
creats new structs and new klists for spin-polarized case. Then I run the
program by commands

x lapwso -up -p
x lapw2 -c -up -p
x lapw2 -c -dn -p

But here comes some errors in lapw2,

dnlapw2.error

'FERMI' - number of k-points inconsistent when reading kgen
'FERMI' - check IN1 and KGEN files!
** testerror: Error in Parallel LAPW2

Before Co hcp, I calculated the case of Fe monolayer with the same
approach, but no errors. How to deal with the problem or do I need to
provide some more input files?

Any suggestion will be appriciated, thank you in advance!

Best regards,

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[Wien] Magnetocrystalline anisotropy energy

2010-09-22 Thread Bin Shao

Dear Pavel,

Thank you for your reply?

You are definitely right. In general cases, the expression of the total
energy should be modified. But in a uniaxial system, especially in cubic
case, the torque method is correct and we can get the MAE from the
expectation value of the derviative of the spin-orbit coupling Hamiltonian
at the angle of 45. The author has calculated the magnetostriction in Fe-Ga
alloy with variation of the c/c0 value in J. Phys.: Condens. Matter 15 S587.
However, it's difficult for me to implement the torque method in Wien2K,
since I am not familar with Fortran language. Would you like to tell me how
to do the implement? for example, which part of the code do you need to
change?

On the other hand, How many k-points do you need to get a precise using the
' force theorem' for fe monolayer?

Thank you!

Best regards,

On Tue, Sep 21, 2010 at 5:39 PM, Pavel Novak novakp at fzu.cz wrote:

Dear Bin Shao,

we did implement the torque method in WIEN2k some years ago, but after
gaining some experience we stopped using it. The problem is that the
conception is not quite correct: when s-o coupling is strong and
magnetization is in a general direction, spin is not along the quantization
axis as we input it in .inso, exception being symmetrical directions, where
Etot(M) has extrema - in case of (001) Fe film these are e.g. [001], [100],
[110]. Then, however torque is zero by definition. It is thus more reliable
to use the 'force theorem'
(i) converge calculation without s-o
(ii) using converged non s-o calculation run lapwso, lapw2up/dn for
M along symmetry directions. Anisotropy is then given by differences
of [:SUMup + :SUMdn] for M along say [001] and [100].
To get reliable results for Fe film is not too difficult, as the symmetry
is axial. For bulk Fe it does not work - cubic anisotropy is too small.

Regards
Pavel

On Mon, 20 Sep 2010, Bin Shao wrote:

Dear all,

I intend to calculate magetocrystalline anisotropy (MCA) energy of the bcc
Fe monolayer. Since the MCA energy usually has an order of magnitude about
10^-6 eV, it's a tough work to get its calculated numerical value. The
reference PRB. *54*. 61 proposes a torque method and the MCA energy can be
easily evaluated through the expectation value of the angular derivative
of
the spin-orbit coupling Hamiltonian at an certain angle with this method.
The paper gives an example of the free monolayer Fe using FLAPW method and
mentioned that one only needs the self-consistent scalar relativistic
charge-spin density or potential and then performs one second-variational
calculation with the SOC hamiltonian invoked.

So, I want to know how to do this calculation, or to get the angular
derivative of the derivative of the spin-orbit coupling Hamiltonian in
Wien2K.

Please give me some comments, thank you in advanced!

Best regards,

--
Bin Shao, Ph.D. Candidate
College of Information Technical Science, Nankai University
94 Weijin Rd. Nankai Dist. Tianjin 300071, China
Email: binshao1118 at gmail.com

--
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[Wien] Magnetocrystalline anisotropy energy

2010-09-20 Thread Bin Shao

Dear all,

I intend to calculate magetocrystalline anisotropy (MCA) energy of the bcc
Fe monolayer. Since the MCA energy usually has an order of magnitude about
10^-6 eV, it's a tough work to get its calculated numerical value. The
reference PRB. *54*. 61 proposes a torque method and the MCA energy can be
easily evaluated through the expectation value of the angular derivative of
the spin-orbit coupling Hamiltonian at an certain angle with this method.
The paper gives an example of the free monolayer Fe using FLAPW method and
mentioned that one only needs the self-consistent scalar relativistic
charge-spin density or potential and then performs one second-variational
calculation with the SOC hamiltonian invoked.

So, I want to know how to do this calculation, or to get the angular
derivative of the derivative of the spin-orbit coupling Hamiltonian  in
Wien2K.

Please give me some comments, thank you in advanced!

Best regards,

-- 
Bin Shao, Ph.D. Candidate
College of Information Technical Science, Nankai University
94 Weijin Rd. Nankai Dist. Tianjin 300071, China
Email: binshao1118 at gmail.com
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[Wien] mini. position

2010-06-28 Thread Bin Shao

Thank you for your kindly reply. I'm very sorry for my misunderstanding the
meaning of partial forces and total forces.

Actually, I did the calculation with the command min -j 'runsp_lapw -p -I
-i 100 -fc 1.0 -orb ' by setting RKmax = 5.5 and it contained five results
and finished successfully. Then I did a regular calculation by setting RKmax
= 7 (default) and the result shows a large partial forces on the same atom
in case.scf. Since I misunderstood the meaning of partial forces and total
forces, I think, maybe there came some problems.

Now I have another question. In your reply, you said With the switch -fc
xx, it will switch in the last scf to total forces.. How can I get the
total forces in my regular calculation? Need I do another scf calculation by
adding -fc xx?

PS: The command I used for the regular calculation is runsp_lapw -it0 -p -i
100 -ec 0.01 -NI -orb.

Thank you in advance.

On Mon, Jun 28, 2010 at 1:22 PM, Peter Blaha
pblaha at theochem.tuwien.ac.atwrote:

It is not really clear what exactly you did, but definitely you did lot of
handwork without knowing the details.

RKmax =5.5 is probably a bit small for 3d elements.

Compare the two lines: One says partial forces, the other one total
forces.
Partial forces are incomplete and only used during scf to monitor
scf-convergence.
With the switch -fc xx, it will switch in the last scf to total forces.
(You did read the UG ?)

:FOR002: 2.ATOM115.334 96.375 63.354
-0.024 partial forces

---FeZn35_relax.scf_mini
--
:FOR002: 2.ATOM 10.382 8.314 6.217
-0.053 total forces

---

I read the UG and notice that the case.scf_mini can be used to monitor the
relaxtion process and the above value in case.scf_mini shows there comes to
one relax structure. While the case.scf file shows the process of
self-consistent of one structure. However, there should not be such a huge
difference between the two files of the force on the same atom.

With which command did you produce case.scf_mini, such that it contains
only
one result and stopped with large forces ???

--
-
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-
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[Wien] mini. position

2010-06-26 Thread Bin Shao

Dear wien2k users,

I am running wien version 9.2 on a machine of type cluster with operating
system Centos 5.4, fortran compiler ifort and math libraries intel mkl.

The purpose of my calculations is to relax the system of diluted metal -
FeZn35. I used the function of mini. postion. In order to getting a quick
calculation, I set the RMT*KMAX = 5.5 following the suggestion in optimize
note for d electron and the kpoints = 1000. The job finished successfully.
Then I used the relax structure to do a regular calculation, setting the
RMAX = 7.0 and the kpoints 11x11x11. But the result shows the FORCE is still
large, not 2 mRy/a.u. What's the problem?

Now I did another relaxtion, by setting the RMAX = 6.0 and kpoints still
equals 1000. I find there is something different between the file
FeZn35_relax.scf and FeZn35_relax.scf_mini

---FeZn35_relax.scf
:FOR002: 2.ATOM 55.376 45.633 31.372
0.068 partial forces
:FOR002: 2.ATOM 67.590 56.196 37.556
0.052 partial forces
:FOR002: 2.ATOM 73.927 61.579 40.906
0.023 partial forces
:FOR002: 2.ATOM125.826105.571 68.460
-0.112 partial forces
:FOR002: 2.ATOM132.626111.224 72.242
-0.082 partial forces
:FOR002: 2.ATOM136.570114.077 75.085
0.012 partial forces
:FOR002: 2.ATOM133.440111.171 73.806
-0.016 partial forces
:FOR002: 2.ATOM128.884107.276 71.434
-0.027 partial forces
:FOR002: 2.ATOM126.989105.807 70.221
-0.026 partial forces
:FOR002: 2.ATOM124.793104.020 68.941
-0.019 partial forces
:FOR002: 2.ATOM120.540100.665 66.306
-0.014 partial forces
:FOR002: 2.ATOM117.034 97.726 64.394
-0.027 partial forces
:FOR002: 2.ATOM115.334 96.375 63.354
-0.024 partial forces
--

---FeZn35_relax.scf_mini
--
:FOR002: 2.ATOM 10.382 8.314
6.217 -0.053 total forces
---

Any suggestion will be appriciated. Thank you in advanced!

Best regards,

[Wien] d-electron of pure Zn

2010-05-28 Thread Bin Shao

Attachment is the diagram of the pure Zn's DOS.

On Thu, May 27, 2010 at 9:06 AM, Bin Shao binshao1118 at gmail.com wrote:

Dear wien2k users,

I am running wien version 9.2 on a machine of type cluster with operating
system Centos 5.4, fortran compiler ifort and math libraries intel mkl.

The purpose of my calculations in to get the DOS of pure Zn. I generate the
structure of pure Zn with the lattice parameter from experiment. I use the
exchange correlation of PBE-GGA and klist 11x11x11.

The result shows that the main peak of d-electron in the DOS diagram is
about 7.5eV below Fermi energy (attach is the diagram), but result from XPS
is 10 eV below Fermi energy. The difference puzzled me and how can I move
the peak to -10 eV.

Any suggestion will be appreciated, thank you in advance.

Best regards,

--
Bin Shao
College of Information Technical Science, Nankai University
94 Weijin Rd. Nankai Dist. Tianjin 300071, China
Email: binshao1118 at gmail.com

--
Bin Shao
College of Information Technical Science, Nankai University
94 Weijin Rd. Nankai Dist. Tianjin 300071, China
Email: binshao1118 at gmail.com
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[Wien] Magnetism of dilute alloys

2010-05-19 Thread Bin Shao

Thank you for the reply!

When the RMT is set to be smaller and keep the value of RMT*KMAX the same,
there will be more plane waves in Wien. On the other hand, VASP is package
using a plan wave basis, so I think the results of the two package will be
almost the same when the RMT set to be smaller.

And I did the calculations of the same system FeZn35 with spin and no spin.
The result shows that the total energy of no-spin is -128273.80637250 Ry and
that of spin is -128273.83372717 Ry. The former is smaller, about 0.03 Ry.

On Tue, May 18, 2010 at 2:40 PM, Stefaan Cottenier
Stefaan.Cottenier at ugent.be wrote:

I note that the value RMT = 2.25 in my calculation FeZn35 and the value is
generated automatically according the structure parameters of the system. In
my opinion, the limitation of the value is zero, in my opinion, the
calculation equates to VASP in this case.

(I'm sorry, I don't catch the meaning of your last sentence.)

My question is whether the value RMT will effect the magnetism property of
a metal system? How to choose the value of RMT?

The value of RMT should not affect the type of result you get (i.e. whether
you find a magnetic or nonmagnetic solution). Small changes in RMT will
changes to some extent the value of the spin moment reported in :MMIxxx,
because the latter is the spin moment *within* the muffin tin sphere.
However, this is only an apparent change. Roughly spoken, you get the same
charge and spin densities, irrespective of the value of RMT. Only the
portion of the total spin moment (:MMTOT) which you assign to a particular
atom (:MMIxxx) is different.

Stefaan

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[Wien] Magnetism of dilute alloys

2010-05-14 Thread Bin Shao

Dear wien2k users,

I am running wien version 9.2 on a machine of type cluster with operating
system Centos 5.4, fortran compiler ifort and math libraries intel mkl.

The purpose of my calculations in to get the magnetic property of Fe doped
Zn. I generate the structure of FeZn35 by using the lattice parameter of
pure Zn and making a supercell of 2x2x2, then substitutes a Zn atom with Fe
atom. I use the exchange correlation of PBE-GGA and klist 11x11x11.

In the process, I don't adopt any new structures provided in the Wien script
*initialize calc.* and run the program by command line.

After the scf calculation, it comes to that the system is magnetic with
2.54149 bohr magnetic moment.

However, I did a calculation using another DFT software VASP with the same
lattice parameter, the same exchange correlation, except k-mesh. In the
VASP, the k-mesh is 8x8x8. But the result of VASP shows the system is
nonmagnetism.

Although in the calculations I did before, the results of the two software
have something different within 0.1 bohr magnetic moment. The huge
difference of the above result puzzled me.

Any suggestion will be greatly appreciated! Thanks in advanced.

Best regards,

[Wien] Magnetism of dilute alloys

2010-05-14 Thread Bin Shao

Thank you for the reply. I'll try it.

And if the difference comes from the precision of Wien2K, e.g. the rkmax
should be set larger, now rkmax = 7.

On Fri, May 14, 2010 at 1:20 PM, Stefaan Cottenier
Stefaan.Cottenier at ugent.be wrote:

Probably the magnetism got lost during your vasp calculation. Is it
possible to do fixed-spin-moment calculations in vasp? If so, do the vasp
calculation with a fixed moment of 2.5 mu_B, and use the result of the
latter calculation as starting point of a regular vasp scf-cycle.

Another way to convince you about the feasibility of the magnetic result in
wien2k, is to make a nonmagnetic calculation for this system by wien2k. Is
the energie larger or smaller than the energy of the magnetic result? (once
you have the magnetic and nonmagnetic energies with both codes, you can even
compare the energy difference for the two codes).

Stefaan

Bin Shao wrote:

Dear wien2k users,

I am running wien version 9.2 on a machine of type cluster with operating
system Centos 5.4, fortran compiler ifort and math libraries intel mkl.

In the process, I don't adopt any new structures provided in the Wien
script _/initialize calc./_ and run the program by command line.

After the scf calculation, it comes to that the system is magnetic with
2.54149 bohr magnetic moment.

Although in the calculations I did before, the results of the two software
have something different within 0.1 bohr magnetic moment. The huge
difference of the above result puzzled me.

Any suggestion will be greatly appreciated! Thanks in advanced.

Best regards,

--
Bin Shao
College of Information Technical Science, Nankai University
94 Weijin Rd. Nankai Dist. Tianjin 300071, China
Email: binshao1118 at gmail.com mailto:binshao1118 at gmail.com

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[Wien] How to calculate orbital moment and HFF?

2010-05-06 Thread Bin Shao

Dear all,

I am running wien version 9.2 on a machine of type cluster with operating
system Centos 5.4, fortran compiler ifort and math libraries intel mkl.

The purpose of my calculations in to get quantity orbital moment, HFF of
spin contribution and orbital contribution. For testing, I use a simple case
bcc Fe.

I have read the ref. Notes about spin-orbit and New notes, Hyperfinefield
calculations by P. Novak, Prague and userguider. And I note that in
usergudier

:ORBxx Orbital magnetic moment of atom xx (needs SO calculations and
LAPWDM).
:HFFxx Hyperfine field of atom xx (in kGauss).

So I did a calculation without SO, then did a calculation with SO (by using
initso_lapw) and LAPWDM (manually). Here is the content of my input files:

Fe.inso
--
WFFIL
4 1 0 llmax,ipr,kpot
-10. 1.5 emin,emax (output energy window)
0. 0. 1. direction of magnetization (lattice vectors)
0 number of atoms for which RLO is added
1 -4.97 0.0005 atom number,e-lo,de (case.in1), repeat NX times
0 0 0 0 0number of atoms for which SO is switch off;
atoms
--

Fe.indm Fe.indmc
--
-9.
1
1 1 2
3 3
--

When the calculation finished, I checked the file of Fe.scf, but did not
find the :ORBxx. And I did not understand that whether the quantity of HFF
from the spin (orbit) contribution can be get by setting RINDEX=3 LSINDEX=3
(RINDEX=3 LSINDEX=5).

Any suggestions will be appriciate. Thank you in advance.

Best regards,

[Wien] How to calculate orbital moment and HFF?

2010-05-06 Thread Bin Shao

Dear Lyudmila Dobysheva,

Thank you for your advice.

It's my fault and I adopt your suggestion.

Fe.inso
---
WFFIL
 4  1  0  llmax,ipr,kpot
 -10.   1.5   emin,emax (output energy window)
   0.  0.  1. direction of magnetization (lattice vectors)
 0   number of atoms for which RLO is added
 0 0 0 0 0number of atoms for which SO is switch off;
atoms
---


-- 
Bin Shao
College of Information Technical Science, Nankai University
94 Weijin Rd. Nankai Dist. Tianjin 300071, China
Email: binshao1118 at gmail.com
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[Wien] errors in lapwso

2010-05-04 Thread Bin Shao

 to Problem with LAPWSO +
ORB(nmod=3)
*


*
*

I could verify the problem.

*
*


It is in SRC_orb/main.f

Find the line:
 thetaloc=ACOS(xloc(3))

and put just BEFORE this line:
 if(xloc(3).gt.1.d0) xloc(3)=1.d0

and recompile.

Reason: numerical
rounding problems. After rotations from (111) direction into local (001),
the vector was (0,0,1.5) and the ACOS(1.5) of a number gt. 1. 
leads to NANs 

*Did I need to add the line? Since my case.inso file is

WFFIL
 4  1  0  llmax,ipr,kpot
 -10.   1.5   emin,emax (output energy window)
   0.  0.  1. direction of magnetization (lattice vectors)

And my wien2k version is wien2k_09.2 on a cluster with Centos 5.4. Any
suggestions will be appreciated.

Thank you in advance.

Best,

-- 
Bin Shao
College of Information Technical Science, Nankai University
94 Weijin Rd. Nankai Dist. Tianjin 300071, China
Email: binshao1118 at gmail.com
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[Wien] errors in lapwso

2010-04-30 Thread Bin Shao

Dear P.Blaha,

Thank you for your reply.

It tells you, where the problem is.
Did you initialize so using   initso_lapw   ?

Do you have a case.in2c file (not just case.in2) ?

Is the file correct ?

Actually, I initialized so using initso_lapw before doing so calculation.
And I checked the file case.in2c, but there was something different between
case.in2c and case.in2.

-FeAl31.in2-
TOT (TOT,FOR,QTL,EFG,FERMI)
  -9.0 293.0 0.50 0.05EMIN, NE, ESEPERMIN, ESEPER0
TETRA0.000  (GAUSS,ROOT,TEMP,TETRA,ALL  eval)
  0 0  4 0  4 4  6 0  6 4
  0 0  2 0  4 0  4 4  6 0  6 4
  0 0  2 0  4 0  4 4  6 0  6 4
  0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4
 6 6
  0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4
 6 6
  0 0  4 0  4 4  6 0  6 4
 12.00  GMAX
NOFILEFILE/NOFILE  write recprlist
end of
FeAl31.in2-

-FeAl31.in2c
TOT (TOT,FOR,QTL,EFG,FERMI)
  -9.0 293.0 0.50 0.05EMIN, NE, ESEPERMIN, ES
TETRA0.000  (GAUSS,ROOT,TEMP,TETRA,ALL  eval)
--end of
FeAl31.in2c-

Should this two files be the same? Since I noted the error report in dayfile
and output file. And I read the userguider and noticed that in SO
calculation, the LAPW2 is added -c automatically.

---dayfile--
   lapw2 -c -up -so -p (22:11:58) running LAPW2 in parallel mode
**  LAPW2 crashed!
0.079u 0.205s 0:00.65 41.5% 0+0k 0+0io 16pf+0w
error: command   /home/opt/wien2k/wien2k_09.2/lapw2cpara -up -c -so
uplapw2.def   failed

   stop error
end of
dayfile---

-FeAl31.o1738---
forrtl: severe (24): end-of-file during read, unit 5, file
/home/bshao/wien2k/FeAl31/FeAl31.in2c
Image  PCRoutineLineSource

lapw2c 00990E8D  Unknown   Unknown  Unknown
lapw2c 0098F995  Unknown   Unknown  Unknown
lapw2c 00930199  Unknown   Unknown  Unknown
lapw2c 008ED0ED  Unknown   Unknown  Unknown
lapw2c 008EC93A  Unknown   Unknown  Unknown
lapw2c 0090EAD9  Unknown   Unknown  Unknown
lapw2c 00489FEF  MAIN__215
 lapw2_tmp_.F
lapw2c 0040C4FC  Unknown   Unknown  Unknown
libc.so.6  003DF541D974  Unknown   Unknown  Unknown
lapw2c 0040C409  Unknown   Unknown  Unknown
cp: cannot stat `.in.tmp': No such file or directory
rm: cannot remove `.in.tmp': No such file or directory
rm: cannot remove `.in.tmp1': No such file or directory

   stop error
-end--

Best regards,

-- 
Bin Shao
College of Information Technical Science, Nankai University
94 Weijin Rd. Nankai Dist. Tianjin 300071, China
Email: binshao1118 at gmail.com
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[Wien] errors in lapwso

2010-04-26 Thread Bin Shao

Dear all,

I intend to do SO calculation and before that I have finished a regular scf
calculation.

But the calculation crashed. Here is the error report:

-
cleaning /home/bshao/wien2k/FeAl31
LAPW0 END
grep: .processes: No such file or directory
grep: .processes: No such file or directory
LAPW1 END
LAPW1 END
LAPW1 END
...
LAPW1 END
LAPW1 END
LAPW1 END
LAPWSO END
...
LAPWSO END
LAPWSO END
forrtl: severe (64): input conversion error, unit 5, file
/home/bshao/wien2k/FeAl31/FeAl31.in2c
Image PCRoutineLineSource

lapw2c 00990E8D Unknown Unknown Unknown
lapw2c 0098F995 Unknown Unknown Unknown
lapw2c 00930199 Unknown Unknown Unknown
lapw2c 008ED0ED Unknown Unknown Unknown
lapw2c 008EC93A Unknown Unknown Unknown
lapw2c 00910F6E Unknown Unknown Unknown
lapw2c 0090EB27 Unknown Unknown Unknown
lapw2c 00489FEF MAIN__215
lapw2_tmp_.F
lapw2c 0040C4FC Unknown Unknown Unknown
libc.so.6 003DF541D974 Unknown Unknown Unknown
lapw2c 0040C409 Unknown Unknown Unknown
cp: cannot stat `.in.tmp': No such file or directory
rm: cannot remove `.in.tmp': No such file or directory
rm: cannot remove `.in.tmp1': No such file or directory

stop error
--

How can I remove this error?

Thank you in advance.

Best regards,

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