[Wien] sum of eigenvalue

[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

[Peter Blaha]

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 
>
>
>
> ___
> 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] sum of eigenvalue

[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
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 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/
> --
> ___
> 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] sum of eigenvalue

[Peter Blaha]

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  > 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 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  
> >
>
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.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  theochem.tuwien.ac.at>WWW: http://info.tuwien.ac.at/theochem/
> --
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.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 
>
>
>
> ___
> 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] a question regarding space group and primitive cell

[shamik chakrabarti]

Dear Wien2k users,

  We have done a calculation for a material
having space group *Pnma.* The material has *4 in equivalent* atoms and
total *20 atoms/unit cell*. Now if we use all the 20 atomic coordinates of
previous calculation and make *all of them inequivalent by changing the
space group to Primitive* then whether the calculation will give the same
results as earlier calculation??.I am asking this question because the
structure (in Xcrysden) seems to be different.

Any response in this regard will be of great help for us. Thanking you,

with best regards,

Shamik Chakrabarti
Research Scholar
Dept. of Physics & Meteorology
Material Processing & Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA
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[Wien] a question regarding space group and primitive cell

[Stefaan Cottenier]

>We have done a calculation for a material
> having space group *Pnma.* The material has *4 in equivalent* atoms and
> total *20 atoms/unit cell*. Now if we use all the 20 atomic coordinates
> of previous calculation and make *all of them inequivalent by changing
> the space group to Primitive* then whether the calculation will give the
> same results as earlier calculation??.I am asking this question
> because the structure (in Xcrysden) seems to be different.

A static calculation (one scf-cycle) must give you the same result, yes. 
It will only take more time, because one can profit less from symmetry.

If you allow geometry optimization, the final geometry might be 
different, however: perhaps an atom that is not longer constrained by 
symmetry might want to move to a different place.

In order to convince yourself whether or not both structures are 
identical, it is much cheaper to inspect the neighbours rather than 
performing an scf cycle. Do 'x nn' for both structures, and compare the 
distances in case.outputnn.

Stefaan

[Wien] a question regarding space group and primitive cell

[shamik chakrabarti]

Dear Stefaan Cottenier Sir,

   Thank you very much for your reply.
It resolves all of our doubts.

with best regards,

Shamik Chakrabarti

On Fri, Dec 10, 2010 at 3:43 PM, Stefaan Cottenier <
Stefaan.Cottenier at ugent.be> wrote:

>
>We have done a calculation for a material
>> having space group *Pnma.* The material has *4 in equivalent* atoms and
>> total *20 atoms/unit cell*. Now if we use all the 20 atomic coordinates
>> of previous calculation and make *all of them inequivalent by changing
>> the space group to Primitive* then whether the calculation will give the
>> same results as earlier calculation??.I am asking this question
>> because the structure (in Xcrysden) seems to be different.
>>
>
> A static calculation (one scf-cycle) must give you the same result, yes. It
> will only take more time, because one can profit less from symmetry.
>
> If you allow geometry optimization, the final geometry might be different,
> however: perhaps an atom that is not longer constrained by symmetry might
> want to move to a different place.
>
> In order to convince yourself whether or not both structures are identical,
> it is much cheaper to inspect the neighbours rather than performing an scf
> cycle. Do 'x nn' for both structures, and compare the distances in
> case.outputnn.
>
> Stefaan
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>



-- 
Shamik Chakrabarti
Research Scholar
Dept. of Physics & Meteorology
Material Processing & Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA
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[Wien] antiferromagnetic calculation

[pu...@iitk.ac.in]

Dear prof Blaha and wien2k user

Can you tell me how to do antiferromagnetic calculation using WIEN2K?


Regards,
Uday Bhanu Paramanik
Dept.of Physics
IIT Kanpur

[Wien] antiferromagnetic calculation

[Stefaan Cottenier]

> Can you tell me how to do antiferromagnetic calculation using WIEN2K?

See the FAQ : http://www.wien2k.at/reg_user/faq/afm.html

Stefaan

[Wien] sum of eigenvalue

[Bin Shao]

 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>
>> <mailto:binshao1118 at gmail.com <mailto:binshao1118 at gmail.com>>
>>
>>
>>
>>___
>>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/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/
>>
>>  --
>>___
>>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/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 <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] sum of eigenvalue

[Peter Blaha]

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
> 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   0.0

[Wien] sum of eigenvalue

[Bin Shao]

t;>
>>
>>
>>--
>>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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>>
>>
>>--
>>
>>  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>
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>>
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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>
>>
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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.atWWW:
> http://info.tuwien.ac.at/theochem/
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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
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[Wien] problem with w2web"Error - Failed to open file"

[sufyan]

Dear users,
I have a problem with the instalition of w2web and i need your help

sufyan2020 at sufyan:~/WIEN2k/SRC_w2web/bin$ ./w2web
w2web failed to bind port 7890 - port already in use!
You may want to try w2web -p portnumber
sufyan2020 at sufyan:~/WIEN2k/SRC_w2web/bin$ ./w2web -p 8890
w2web failed to bind port 8890 - port already in use!
You may want to try w2web -p portnumber
sufyan2020 at sufyan:~/WIEN2k/SRC_w2web/bin$ ./w2web -p 8880
w2web server started, now point your web browser to
http://sufyan:8880
sufyan2020 at sufyan:~/WIEN2k/SRC_w2web/bin$ ,
after that when i point  my web browser to  http://sufyan:8880
 .
  i have this
Error - Failed to open file
thanks
sufyan naji
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