subject:"Re\: \[Wien\] x w2w error in WIEN2k.14"

Re: [Wien] x w2w error in WIEN2k.14

2015-10-30 Thread Elias Assmann

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On 10/30/2015 03:40 AM, Yue-Wen Fang wrote:
> Step 1. write_inwplot
> 
> Step 2.  x wplot -wf 1 -up
> 
> Step 3. x wplot -wf 1 -dn
> 
> According to the User guide, these three commands should  create 
> case*.psink and case*.psiarg " files, but I found there was no
> data within these files. Could you show me how to export WF for 
> spin-polarized cases?

Do you mean the files existed but were empty?  Then there must have
been some error, and you need to include error messages.

Elias


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Re: [Wien] x w2w error in WIEN2k.14

2015-10-30 Thread Yue-Wen Fang

Hi, Elias, I read the user guide again and found that the instructions of "
*w2waddsp*" said that case.mmn and case.amn files must contain the overlaps
from two spin channels. In my case of 4-atom CoO, I didn't include *spin
orbit coupling*, thus in my previous calculations I just used x wannier90
instead of *x wannier90-so* which can call w2waddsp. Is it possible to give
rise to the errors in my last two emails?

Bests
Fnag

2015-10-30 19:04 GMT+08:00 Yue-Wen Fang :

> Dear Elias,
>
> Thanks for your reminding me of the errors. Yes, I meant that the
> case.psinkup, case.psinkdn, case.psiagraup and case.psiagradn file were
> empty, but it was found that case.outputwplotup and case.outputwplotdn
> files were not empty.
>
> Actually the error files were also empty. After the execution of the two
> commands, it showed that
>
> + x wplot -wf 2 -up -p
>  written on 30Oct2015 at 01:34:44
> NON-ORTHOGONAL AXES
> 0.081u 0.041s 0:00.21 57.1% 0+0k 0+0io 3pf+0w
> + x wplot -wf 2 -dn -p
>  written on 30Oct2015 at 02:29:18
> NON-ORTHOGONAL AXES
> 0.089u 0.034s 0:00.19 57.8% 0+0k 0+0io 2pf+0w
>
> In the *:log* file, it was
>
> Fri Oct 30 19:29:23 CST 2015> (x) wplot -wf 2 -up -p
> Fri Oct 30 19:29:23 CST 2015> (x) wplot -wf 2 -dn -p
>
> But this tool can work for non-spin polarized calcualtions, e.g. GaAs.
>
> Bests
> Fang
>
> 2015-10-30 17:00 GMT+08:00 Elias Assmann :
>
>> -BEGIN PGP SIGNED MESSAGE-
>> Hash: SHA1
>>
>> On 10/30/2015 03:40 AM, Yue-Wen Fang wrote:
>> > Step 1. write_inwplot
>> >
>> > Step 2.  x wplot -wf 1 -up
>> >
>> > Step 3. x wplot -wf 1 -dn
>> >
>> > According to the User guide, these three commands should  create
>> > case*.psink and case*.psiarg " files, but I found there was no
>> > data within these files. Could you show me how to export WF for
>> > spin-polarized cases?
>>
>> Do you mean the files existed but were empty?  Then there must have
>> been some error, and you need to include error messages.
>>
>> Elias
>>
>>
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>>
>
>
>
> --
>
> 
> Yue-Wen FANG, PhD candidate
> East China Normal University  
>
>
>
>


-- 

Yue-Wen FANG, PhD candidate
East China Normal University  
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Re: [Wien] x w2w error in WIEN2k.14

2015-10-30 Thread Elias Assmann

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On 10/30/2015 12:04 PM, Yue-Wen Fang wrote:
> + x wplot -wf 2 -up -p written on 30Oct2015 at 01:34:44 
> NON-ORTHOGONAL AXES

Well, that tells you what happened: ‘wplot’ thinks the axes you
specified are not orthogonal, but you asked it to check the
ORTHOgonality of the axes.  Please double-check your ‘inwplot’ file.

Elias
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Re: [Wien] x w2w error in WIEN2k.14

2015-10-30 Thread Yue-Wen Fang

Bingo! I have fixed the error after modifying the 'inwplot' file. Thanks,
Elias!

Bests
Fang

2015-10-30 19:35 GMT+08:00 Elias Assmann :

> -BEGIN PGP SIGNED MESSAGE-
> Hash: SHA1
>
> On 10/30/2015 12:04 PM, Yue-Wen Fang wrote:
> > + x wplot -wf 2 -up -p written on 30Oct2015 at 01:34:44
> > NON-ORTHOGONAL AXES
>
> Well, that tells you what happened: ‘wplot’ thinks the axes you
> specified are not orthogonal, but you asked it to check the
> ORTHOgonality of the axes.  Please double-check your ‘inwplot’ file.
>
> Elias
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-- 

Yue-Wen FANG, PhD candidate
East China Normal University  
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Re: [Wien] x w2w error in WIEN2k.14

2015-10-30 Thread Yue-Wen Fang

Dear Elias,

Thanks for your reminding me of the errors. Yes, I meant that the
case.psinkup, case.psinkdn, case.psiagraup and case.psiagradn file were
empty, but it was found that case.outputwplotup and case.outputwplotdn
files were not empty.

Actually the error files were also empty. After the execution of the two
commands, it showed that

+ x wplot -wf 2 -up -p
 written on 30Oct2015 at 01:34:44
NON-ORTHOGONAL AXES
0.081u 0.041s 0:00.21 57.1% 0+0k 0+0io 3pf+0w
+ x wplot -wf 2 -dn -p
 written on 30Oct2015 at 02:29:18
NON-ORTHOGONAL AXES
0.089u 0.034s 0:00.19 57.8% 0+0k 0+0io 2pf+0w

In the *:log* file, it was

Fri Oct 30 19:29:23 CST 2015> (x) wplot -wf 2 -up -p
Fri Oct 30 19:29:23 CST 2015> (x) wplot -wf 2 -dn -p

But this tool can work for non-spin polarized calcualtions, e.g. GaAs.

Bests
Fang

2015-10-30 17:00 GMT+08:00 Elias Assmann :

> -BEGIN PGP SIGNED MESSAGE-
> Hash: SHA1
>
> On 10/30/2015 03:40 AM, Yue-Wen Fang wrote:
> > Step 1. write_inwplot
> >
> > Step 2.  x wplot -wf 1 -up
> >
> > Step 3. x wplot -wf 1 -dn
> >
> > According to the User guide, these three commands should  create
> > case*.psink and case*.psiarg " files, but I found there was no
> > data within these files. Could you show me how to export WF for
> > spin-polarized cases?
>
> Do you mean the files existed but were empty?  Then there must have
> been some error, and you need to include error messages.
>
> Elias
>
>
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-- 

Yue-Wen FANG, PhD candidate
East China Normal University  
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Re: [Wien] x w2w error in WIEN2k.14

2015-10-29 Thread Elias Assmann

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Hash: SHA1

On 10/29/2015 05:46 AM, Yue-Wen Fang wrote:
> My question is how to find the band index in the interested energy 
> windows in a faster way*?*

Did you try `findbands´ (which is also called by `init_w2w´)?  That
would be the ``standard´´ way in wien2wannier.

> I also wander what rules WIEN2k code depends on to print the
> information of band indices in specific energy windows in case.scf*
> files?

I do not know about that.


Elias

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Re: [Wien] x w2w error in WIEN2k.14

2015-10-29 Thread Peter Blaha

The :BANxxx label in case.scf shows the bands "around EF" and these 
energies are given in Ry.
Apparently there are 21 bands occupied up to EF (seen by the occupation 
in the last column and EF is about 0.587 Ry.
The two bands you are looking for are probably band 20 and 21, ranging 
from   0.507-0.587 Ry (= 1 eV below EF, not 2 eV as you wrote ??)
You can see in addition, that there is a "small" overlap with band 19, 
so you have to care about entanglement.

PS: I hope you searched in case.scf2up, not scf2 !

On 10/29/2015 05:46 AM, Yue-Wen Fang wrote:

Hello again, Elias and other friends

I calculated the band structure of 4-atom CoO with G-type
antiferromagnetism, the band structure seems good with GGA+U (U ~ 2 eV).
I also got from band that in the energy range *[-2 eV : Fermi level]*,
dx2-y2 and dxy dominates the main features of band structure. I thus
wanted to use these bands to construct WF. However, after "grep :BAN
case.scf2", it gave the information (I wrote the last lines here):

...
coo.scf::BAN00024:  240.7903870.836548  0.
coo.scf::BAN00025:  250.8114391.289508  0.
coo.scf::BAN00026:  260.9535001.322838  0.
coo.scf::BAN00011:  110.1160110.182452  1.
coo.scf::BAN00012:  120.1304330.323401  1.
coo.scf::BAN00013:  130.1695570.378686  1.
coo.scf::BAN00014:  140.1780940.378686  1.
coo.scf::BAN00015:  150.2851740.384151  1.
coo.scf::BAN00016:  160.3793000.440858  1.
coo.scf::BAN00017:  170.3793000.453203  1.
coo.scf::BAN00018:  180.4373050.505464  1.
coo.scf::BAN00019:  190.4573430.518077  1.
coo.scf::BAN00020:  200.5072640.554418  1.
coo.scf::BAN00021:  210.5124620.586689  1.
coo.scf::BAN00022:  220.6632870.710297  0.
coo.scf::BAN00023:  230.7463790.821607  0.
coo.scf::BAN00024:  240.7905010.836505  0.
coo.scf::BAN00025:  250.8115551.289596  0.
coo.scf::BAN00026:  260.9535921.322888  0.

Personally, I think *this file didn't show me the which bands span in
the energy range [-2 eV : Fermi level].* The calculations (in previous
emails) two days ago printed the band indices in valence bands in the
case.scf files, but this time it was not.  I know that I can find the
requested information from band.agr files, but this option slows down my
jobs. My question is how to find the band index in the interested energy
windows in a faster way*?* I also wander what rules WIEN2k code depends
on to print the information of band indices in specific energy windows
in case.scf* files?

With my best regards
Fang

2015-10-27 21:33 GMT+08:00 Yue-Wen Fang >:

Hi, Elias,

Thank's for your instructions. I'll try to use these commands to
find the hoppings.

Many thanks
Fang

2015-10-27 21:20 GMT+08:00 Elias Assmann >:

On 10/27/2015 02:04 PM, Yue-Wen Fang wrote:
> For the hoping
> integral, I reviewed the content of case_hr.dat, it contains much 
data,
> how could I find hopping between different orbitals?

The file ‘case_hr.dat’ contains seven columns: the displacement
R, the
WF indices i and j, and the complex hopping amplitude H_ij(R):
Rx Ry Rz  i j  Re Im

I usually just use ‘grep’ to filter out specific hoppings, e.g.

$ grep case_hr.dat -e '^ +0 +0 +0'

for the local terms, or

$ grep case_hr.dat -Ee '^ +[-0-9]+ +[-0-9]+ +[-0-9]+ +([0-9]+) +\1 '

for the diagonal (i=j) terms.

--
Elias Assmann
Institute of Theoretical and Computational Physics
TU Graz   ⟨https://itp.tugraz.at/⟩

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Re: [Wien] x w2w error in WIEN2k.14

2015-10-29 Thread Elias Assmann

On 10/29/2015 10:25 AM, Yue-Wen Fang wrote:
> I am encountering another question in the case of 4-atom CoO. To say in
> detail, if I input too many projections (eg. 7 projections) in the step
> of "init_w2w", the program would crash and say that "write_inwf: too
> many projections, 7 > 6". How can I add more bands to projections? 

“Too many projections” means nproj > nbands; this is not possible.

To have nproj < nbands (disentanglement), simply select more bands in
the first step of ‘write_inwf’.

-- 
Elias Assmann
Institute of Theoretical and Computational Physics
TU Graz   ⟨https://itp.tugraz.at/⟩



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Re: [Wien] x w2w error in WIEN2k.14

2015-10-29 Thread Yue-Wen Fang

Hi, Peter adn Elias,

Thanks for your clear answer to my questions. In my last email, the energy
window should be 1 eV below the fermi level as you said. Besides, I should
point out that there is an improper statement in my previous email. For the
4-atom CoO, the dominant electronic states between [-1 eV : Fermi level]
are mostly composed by Co: dx2y2, dxy, as well as px and py of oxygen.

Yes, the file I searched was case.scf2up. Thanks for your PS.

I am encountering another question in the case of 4-atom CoO. To say in
detail, if I input too many projections (eg. 7 projections) in the step of
"init_w2w", the program would crash and say that "write_inwf: too many
projections, 7 > 6". How can I add more bands to projections?

Bests
Fang



2015-10-29 15:33 GMT+08:00 Peter Blaha :

> The :BANxxx label in case.scf shows the bands "around EF" and these
> energies are given in Ry.
> Apparently there are 21 bands occupied up to EF (seen by the occupation in
> the last column and EF is about 0.587 Ry.
> The two bands you are looking for are probably band 20 and 21, ranging
> from   0.507-0.587 Ry (= 1 eV below EF, not 2 eV as you wrote ??)
> You can see in addition, that there is a "small" overlap with band 19, so
> you have to care about entanglement.
>
> PS: I hope you searched in case.scf2up, not scf2 !
>
> On 10/29/2015 05:46 AM, Yue-Wen Fang wrote:
>
>> Hello again, Elias and other friends
>>
>> I calculated the band structure of 4-atom CoO with G-type
>> antiferromagnetism, the band structure seems good with GGA+U (U ~ 2 eV).
>> I also got from band that in the energy range *[-2 eV : Fermi level]*,
>> dx2-y2 and dxy dominates the main features of band structure. I thus
>> wanted to use these bands to construct WF. However, after "grep :BAN
>> case.scf2", it gave the information (I wrote the last lines here):
>>
>> 
>> ...
>> coo.scf::BAN00024:  240.7903870.836548  0.
>> coo.scf::BAN00025:  250.8114391.289508  0.
>> coo.scf::BAN00026:  260.9535001.322838  0.
>> coo.scf::BAN00011:  110.1160110.182452  1.
>> coo.scf::BAN00012:  120.1304330.323401  1.
>> coo.scf::BAN00013:  130.1695570.378686  1.
>> coo.scf::BAN00014:  140.1780940.378686  1.
>> coo.scf::BAN00015:  150.2851740.384151  1.
>> coo.scf::BAN00016:  160.3793000.440858  1.
>> coo.scf::BAN00017:  170.3793000.453203  1.
>> coo.scf::BAN00018:  180.4373050.505464  1.
>> coo.scf::BAN00019:  190.4573430.518077  1.
>> coo.scf::BAN00020:  200.5072640.554418  1.
>> coo.scf::BAN00021:  210.5124620.586689  1.
>> coo.scf::BAN00022:  220.6632870.710297  0.
>> coo.scf::BAN00023:  230.7463790.821607  0.
>> coo.scf::BAN00024:  240.7905010.836505  0.
>> coo.scf::BAN00025:  250.8115551.289596  0.
>> coo.scf::BAN00026:  260.9535921.322888  0.
>>
>> Personally, I think *this file didn't show me the which bands span in
>> the energy range [-2 eV : Fermi level].* The calculations (in previous
>> emails) two days ago printed the band indices in valence bands in the
>> case.scf files, but this time it was not.  I know that I can find the
>> requested information from band.agr files, but this option slows down my
>> jobs. My question is how to find the band index in the interested energy
>> windows in a faster way*?* I also wander what rules WIEN2k code depends
>> on to print the information of band indices in specific energy windows
>> in case.scf* files?
>>
>> With my best regards
>> Fang
>>
>> 2015-10-27 21:33 GMT+08:00 Yue-Wen Fang > >:
>>
>> Hi, Elias,
>>
>> Thank's for your instructions. I'll try to use these commands to
>> find the hoppings.
>>
>>
>> Many thanks
>> Fang
>>
>>
>> 2015-10-27 21:20 GMT+08:00 Elias Assmann > >:
>>
>> On 10/27/2015 02:04 PM, Yue-Wen Fang wrote:
>> > For the hoping
>> > integral, I reviewed the content of case_hr.dat, it contains
>> much data,
>> > how could I find hopping between different orbitals?
>>
>> The file ‘case_hr.dat’ contains seven columns: the displacement
>> R, the
>> WF indices i and j, and the complex hopping amplitude H_ij(R):
>> Rx Ry Rz  i j  Re Im
>>
>> I usually just use ‘grep’ to filter out specific hoppings, e.g.
>>
>> $ grep case_hr.dat -e '^ +0 +0 +0'
>>
>> for the local terms, or
>>
>> $ grep case_hr.dat -Ee '^ +[-0-9]+ +[-0-9]+ +[-0-9]+ +([0-9]+)
>> +\1 '
>>
>> for the diagonal (i=j) terms.
>>
>> --
>> Elias Assmann
>> Institute of Theoretical and Computational Physics
>>

Re: [Wien] x w2w error in WIEN2k.14

2015-10-29 Thread Yue-Wen Fang

Hi, Elias,

Thanks for your prompt reply. I modified the number of band indices to
accommodate more bands in the step of ‘write_inwf’. Great thanks for you
help.

Bests
Fang

2015-10-29 17:36 GMT+08:00 Elias Assmann :

> On 10/29/2015 10:25 AM, Yue-Wen Fang wrote:
> > I am encountering another question in the case of 4-atom CoO. To say in
> > detail, if I input too many projections (eg. 7 projections) in the step
> > of "init_w2w", the program would crash and say that "write_inwf: too
> > many projections, 7 > 6". How can I add more bands to projections?
>
> “Too many projections” means nproj > nbands; this is not possible.
>
> To have nproj < nbands (disentanglement), simply select more bands in
> the first step of ‘write_inwf’.
>
> --
> Elias Assmann
> Institute of Theoretical and Computational Physics
> TU Graz   ⟨https://itp.tugraz.at/⟩
>
>
> ___
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>


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East China Normal University  
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Re: [Wien] x w2w error in WIEN2k.14

2015-10-29 Thread Yue-Wen Fang

Hi, All,

 I have reproduced a well-defined band structure for 4-atom CoO by using 10
WF. After that, I tried to export several WFs by using several commands as
follows:

Step 1. write_inwplot
This command generate a case.inwplot:
3D ORTHO# mode
O(RTHOGONAL)|N(ON-ORTHOGONAL)
-1 -1 -1 1  # x,y,z,div of origin
   1 -1 -1 1   #  x-end
   -1 1 -1 1   #  y-end
   -1 -1 1 1   #  z-end
   30 30 30 0 0 0  # grid points and echo
increments
  NO  # DEP(HASING)|NO
(POST-PROCESSING)
  WAN ANG LARGE   # switch ANG|ATU|AU
LARGE|SMALL
   1 1

Step 2.  x wplot -wf 1 -up

Step 3. x wplot -wf 1 -dn

According to the User guide, these three commands should  create
case*.psink and case*.psiarg " files, but I found there was no data within
these files. Could you show me how to export WF for spin-polarized cases?

Best
Fang

2015-10-29 18:01 GMT+08:00 Yue-Wen Fang :

> Hi, Elias,
>
> Thanks for your prompt reply. I modified the number of band indices to
> accommodate more bands in the step of ‘write_inwf’. Great thanks for you
> help.
>
> Bests
> Fang
>
> 2015-10-29 17:36 GMT+08:00 Elias Assmann :
>
>> On 10/29/2015 10:25 AM, Yue-Wen Fang wrote:
>> > I am encountering another question in the case of 4-atom CoO. To say in
>> > detail, if I input too many projections (eg. 7 projections) in the step
>> > of "init_w2w", the program would crash and say that "write_inwf: too
>> > many projections, 7 > 6". How can I add more bands to projections?
>>
>> “Too many projections” means nproj > nbands; this is not possible.
>>
>> To have nproj < nbands (disentanglement), simply select more bands in
>> the first step of ‘write_inwf’.
>>
>> --
>> Elias Assmann
>> Institute of Theoretical and Computational Physics
>> TU Graz   ⟨https://itp.tugraz.at/⟩
>>
>>
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>>
>
>
> --
>
> 
> Yue-Wen FANG, PhD candidate
> East China Normal University  
>
>
>
>


-- 

Yue-Wen FANG, PhD candidate
East China Normal University  
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Re: [Wien] x w2w error in WIEN2k.14

2015-10-28 Thread Yue-Wen Fang

Hello again, Elias and other friends

I calculated the band structure of 4-atom CoO with G-type
antiferromagnetism, the band structure seems good with GGA+U (U ~ 2 eV). I
also got from band that in the energy range *[-2 eV : Fermi level]*, dx2-y2
and dxy dominates the main features of band structure. I thus wanted to use
these bands to construct WF. However, after "grep :BAN case.scf2", it gave
the information (I wrote the last lines here):


...
coo.scf::BAN00024:  240.7903870.836548  0.
coo.scf::BAN00025:  250.8114391.289508  0.
coo.scf::BAN00026:  260.9535001.322838  0.
coo.scf::BAN00011:  110.1160110.182452  1.
coo.scf::BAN00012:  120.1304330.323401  1.
coo.scf::BAN00013:  130.1695570.378686  1.
coo.scf::BAN00014:  140.1780940.378686  1.
coo.scf::BAN00015:  150.2851740.384151  1.
coo.scf::BAN00016:  160.3793000.440858  1.
coo.scf::BAN00017:  170.3793000.453203  1.
coo.scf::BAN00018:  180.4373050.505464  1.
coo.scf::BAN00019:  190.4573430.518077  1.
coo.scf::BAN00020:  200.5072640.554418  1.
coo.scf::BAN00021:  210.5124620.586689  1.
coo.scf::BAN00022:  220.6632870.710297  0.
coo.scf::BAN00023:  230.7463790.821607  0.
coo.scf::BAN00024:  240.7905010.836505  0.
coo.scf::BAN00025:  250.8115551.289596  0.
coo.scf::BAN00026:  260.9535921.322888  0.

Personally, I think *this file didn't show me the which bands span in the
energy range [-2 eV : Fermi level].* The calculations (in previous emails)
two days ago printed the band indices in valence bands in the case.scf
files, but this time it was not.  I know that I can find the requested
information from band.agr files, but this option slows down my jobs. My
question is how to find the band index in the interested energy windows in
a faster way*?* I also wander what rules WIEN2k code depends on to print
the information of band indices in specific energy windows in case.scf*
files?

With my best regards
Fang

2015-10-27 21:33 GMT+08:00 Yue-Wen Fang :

> Hi, Elias,
>
> Thank's for your instructions. I'll try to use these commands to find the
> hoppings.
>
>
> Many thanks
> Fang
>
>
> 2015-10-27 21:20 GMT+08:00 Elias Assmann :
>
>> On 10/27/2015 02:04 PM, Yue-Wen Fang wrote:
>> > For the hoping
>> > integral, I reviewed the content of case_hr.dat, it contains much data,
>> > how could I find hopping between different orbitals?
>>
>> The file ‘case_hr.dat’ contains seven columns: the displacement R, the
>> WF indices i and j, and the complex hopping amplitude H_ij(R):
>> Rx Ry Rz  i j  Re Im
>>
>> I usually just use ‘grep’ to filter out specific hoppings, e.g.
>>
>> $ grep case_hr.dat -e '^ +0 +0 +0'
>>
>> for the local terms, or
>>
>> $ grep case_hr.dat -Ee '^ +[-0-9]+ +[-0-9]+ +[-0-9]+ +([0-9]+) +\1 '
>>
>> for the diagonal (i=j) terms.
>>
>> --
>> Elias Assmann
>> Institute of Theoretical and Computational Physics
>> TU Graz   ⟨https://itp.tugraz.at/⟩
>>
>>
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>>
>
>
> --
>
> 
> Yue-Wen FANG, PhD candidate
> East China Normal University  
>
>
>
>


-- 

Yue-Wen FANG, PhD candidate
East China Normal University  
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Re: [Wien] x w2w error in WIEN2k.14

2015-10-27 Thread Yue-Wen Fang

By the way, Wien2k was compiled by* ifort, but* numpy (v-1.6) for Python
was compiled by *gfortran*. I am not sure whether it caused this error!

Any comments or discussions about the usage and compilation are greatly
appreciated.

Many thanks!



-- 

Yue-Wen FANG, PhD candidate
East China Normal University  
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Re: [Wien] x w2w error in WIEN2k.14

2015-10-27 Thread Gavin Abo

Yes, that is strange.  The w2w file should also be an "ELF 64-bit LSB 
executable".


How about the w2w file in the SRC_w2w folder of the ~/WIEN2k.14/ 
directory, is it also gzip compressed data file?


On 10/27/2015 2:02 AM, Yue-Wen Fang wrote:

Dear Gavin,

Thanks for the information.

My system is a 64 bit redhat linux system. It's very strange that the 
execution of "file w2w" showed "w2w: gzip compressed data, from Unix, 
last modified: Sat Nov 20 04:32:01 2004." Actually I just compiled the 
latest version of wien2k in this morning.


I also use the commad "file nn" in $WIENROOT and it gave me the 
information about bit of nn.


nn: ELF 64-bit LSB executable, AMD x86-64, version 1 (SYSV), for 
GNU/Linux 2.6.9, dynamically linked (uses shared libs), for GNU/Linux 
2.6.9, not stripped


Bests
Fang


2015-10-27 15:33 GMT+08:00 Gavin Abo >:


That error usually happens if the w2w executable file is compiled
on a 64 bit operating system, but then it is copied and ran on a
32 bit operating system [
https://www.dartmouth.edu/~rc/classes/softdev_linux/32-64bit.html

].  You can probably use the Linux 'file' command [

http://superuser.com/questions/791506/how-to-determine-if-a-linux-binary-file-is-32-bit-or-64-bit
] to check if the w2w executable file is 32 bit or 64 bit:

$ cd ~/WIEN2k.14/
$ file w2w

(where $ is a bash terminal)


On 10/27/2015 12:15 AM, Yue-Wen Fang wrote:

Dear all,

During the execution of *x w2w* in order to compute the overlap
matrix, it gave me some error shown below.

hcding@login1  ~/v1/subdir 14:54:07 >*x w2w*
~/WIEN2k.14/w2w: Exec format error. Wrong Architecture.
0.000u 0.000s 0:00.02 0.0%  0+0k 0+0io 0pf+0w
error: command   ~/WIEN2k.14/w2w w2w.def   failed

I googled this error but got no solutions. Could you help fix this?

Note that, before execution of x w2w, I have used "x lapw1' to
compute the eigenvectors on full k-mesh. The verison of WIEN2k is
the latest one, and the version of Python is 2.7.2.


Bests
Fang


-- 



Yue-Wen FANG, PhD candidate
East China Normal University



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--
 


Yue-Wen FANG, PhD candidate
Key Laboratory of Polar Materials and Devices, Ministry of Education 


East China Normal University

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Re: [Wien] x w2w error in WIEN2k.14

2015-10-27 Thread Gavin Abo

That error usually happens if the w2w executable file is compiled on a 
64 bit operating system, but then it is copied and ran on a 32 bit 
operating system [ 
https://www.dartmouth.edu/~rc/classes/softdev_linux/32-64bit.html ].  
You can probably use the Linux 'file' command [ 
http://superuser.com/questions/791506/how-to-determine-if-a-linux-binary-file-is-32-bit-or-64-bit 
] to check if the w2w executable file is 32 bit or 64 bit:


$ cd ~/WIEN2k.14/
$ file w2w

(where $ is a bash terminal)

On 10/27/2015 12:15 AM, Yue-Wen Fang wrote:

Dear all,

During the execution of *x w2w* in order to compute the overlap 
matrix, it gave me some error shown below.


hcding@login1  ~/v1/subdir 14:54:07 >*x w2w*
~/WIEN2k.14/w2w: Exec format error. Wrong Architecture.
0.000u 0.000s 0:00.02 0.0%  0+0k 0+0io 0pf+0w
error: command   ~/WIEN2k.14/w2w w2w.def   failed

I googled this error but got no solutions. Could you help fix this?

Note that, before execution of x w2w, I have used "x lapw1' to compute 
the eigenvectors on full k-mesh. The verison of WIEN2k is the latest 
one, and the version of Python is 2.7.2.



Bests
Fang


--
 


Yue-Wen FANG, PhD candidate
East China Normal University

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Re: [Wien] x w2w error in WIEN2k.14

2015-10-27 Thread Yue-Wen Fang

Dear Gavin,

Thanks for the information.

My system is a 64 bit redhat linux system. It's very strange that the
execution of "file w2w" showed "w2w: gzip compressed data, from Unix, last
modified: Sat Nov 20 04:32:01 2004." Actually I just compiled the latest
version of wien2k in this morning.

I also use the commad "file nn" in $WIENROOT and it gave me the information
about bit of nn.

nn: ELF 64-bit LSB executable, AMD x86-64, version 1 (SYSV), for GNU/Linux
2.6.9, dynamically linked (uses shared libs), for GNU/Linux 2.6.9, not
stripped

Bests
Fang


2015-10-27 15:33 GMT+08:00 Gavin Abo :

> That error usually happens if the w2w executable file is compiled on a 64
> bit operating system, but then it is copied and ran on a 32 bit operating
> system [ https://www.dartmouth.edu/~rc/classes/softdev_linux/32-64bit.html
> ].  You can probably use the Linux 'file' command [
> http://superuser.com/questions/791506/how-to-determine-if-a-linux-binary-file-is-32-bit-or-64-bit
> ] to check if the w2w executable file is 32 bit or 64 bit:
>
> $ cd ~/WIEN2k.14/
> $ file w2w
>
> (where $ is a bash terminal)
>
>
> On 10/27/2015 12:15 AM, Yue-Wen Fang wrote:
>
> Dear all,
>
> During the execution of *x w2w* in order to compute the overlap matrix,
> it gave me some error shown below.
>
> hcding@login1  ~/v1/subdir 14:54:07 >*x w2w*
> ~/WIEN2k.14/w2w: Exec format error. Wrong Architecture.
> 0.000u 0.000s 0:00.02 0.0%  0+0k 0+0io 0pf+0w
> error: command   ~/WIEN2k.14/w2w w2w.def   failed
>
> I googled this error but got no solutions. Could you help fix this?
>
> Note that, before execution of x w2w, I have used "x lapw1' to compute the
> eigenvectors on full k-mesh. The verison of WIEN2k is the latest one, and
> the version of Python is 2.7.2.
>
>
> Bests
> Fang
>
>
> --
> 
>
> Yue-Wen FANG, PhD candidate
> East China Normal University
> 
>
>
> ___
> Wien mailing list
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> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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>
>


-- 

Yue-Wen FANG, PhD candidate
Key Laboratory of Polar Materials and Devices, Ministry of Education

East China Normal University  
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Re: [Wien] x w2w error in WIEN2k.14

2015-10-27 Thread Yue-Wen Fang

*Dear Gavin,*

*I really appreciate your kind help. Your question in last email motivated
me to check the files in the SRC_w2w folder. "file w2w" in that folder gave
the correct bit features. Thus I removed w2w in $WIENROOT and created a
soft link of w2w from SRC_w2w folder. It can run well and the output files
(subdir.mmn, subdir.amn, and subdir.eig) were written.*

*Unfortunately thestep "x wannier90"  seemed not to work well, where the
output information was given as following.*

$  ~/fang/v1/subdir 17:46:20 >x wannier90
wannier90 error: examine the output/error file for details
0.009u 0.007s 0:00.05 0.0%  0+0k 0+0io 3pf+0w

*At the end of the file "subdir.wout", it said that *

 **
 |  MEMORY ESTIMATE
  |
 | Maximum RAM allocated during each phase of the calculation
  |
 **
 |Disentanglement1.91 Mb
   |
 |Wannierise:0.26 Mb
   |
 **

 Starting a new Wannier90 calculation ...

 Time to write kmesh0.049 (sec)

 Exiting... subdir.nnkp written.

*Then, "vi subdir.nnkp" was used to check the contents of nnkp file. This
file contained many k-points. But the official guide said that position and
spread of the WF’s should be written in subdir.wout, in my case, this part
of data was missing. Have you ever encountered this problem?*

*Bests*
*Fang*




2015-10-27 16:13 GMT+08:00 Gavin Abo :

> Yes, that is strange.  The w2w file should also be an "ELF 64-bit LSB
> executable".
>
> How about the w2w file in the SRC_w2w folder of the ~/WIEN2k.14/
> directory, is it also gzip compressed data file?
>
>
> On 10/27/2015 2:02 AM, Yue-Wen Fang wrote:
>
> Dear Gavin,
>
> Thanks for the information.
>
> My system is a 64 bit redhat linux system. It's very strange that the
> execution of "file w2w" showed "w2w: gzip compressed data, from Unix, last
> modified: Sat Nov 20 04:32:01 2004." Actually I just compiled the latest
> version of wien2k in this morning.
>
> I also use the commad "file nn" in $WIENROOT and it gave me the
> information about bit of nn.
>
> nn: ELF 64-bit LSB executable, AMD x86-64, version 1 (SYSV), for GNU/Linux
> 2.6.9, dynamically linked (uses shared libs), for GNU/Linux 2.6.9, not
> stripped
>
> Bests
> Fang
>
>
> 2015-10-27 15:33 GMT+08:00 Gavin Abo :
>
>> That error usually happens if the w2w executable file is compiled on a 64
>> bit operating system, but then it is copied and ran on a 32 bit operating
>> system [
>> https://www.dartmouth.edu/~rc/classes/softdev_linux/32-64bit.html ].
>> You can probably use the Linux 'file' command [
>> 
>> http://superuser.com/questions/791506/how-to-determine-if-a-linux-binary-file-is-32-bit-or-64-bit
>> ] to check if the w2w executable file is 32 bit or 64 bit:
>>
>> $ cd ~/WIEN2k.14/
>> $ file w2w
>>
>> (where $ is a bash terminal)
>>
>>
>> On 10/27/2015 12:15 AM, Yue-Wen Fang wrote:
>>
>> Dear all,
>>
>> During the execution of *x w2w* in order to compute the overlap matrix,
>> it gave me some error shown below.
>>
>> hcding@login1  ~/v1/subdir 14:54:07 >*x w2w*
>> ~/WIEN2k.14/w2w: Exec format error. Wrong Architecture.
>> 0.000u 0.000s 0:00.02 0.0%  0+0k 0+0io 0pf+0w
>> error: command   ~/WIEN2k.14/w2w w2w.def   failed
>>
>> I googled this error but got no solutions. Could you help fix this?
>>
>> Note that, before execution of x w2w, I have used "x lapw1' to compute
>> the eigenvectors on full k-mesh. The verison of WIEN2k is the latest one,
>> and the version of Python is 2.7.2.
>>
>>
>> Bests
>> Fang
>>
>>
>> --
>> 
>>
>> Yue-Wen FANG, PhD candidate
>> East China Normal University
>> 
>>
>>
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>>
>
>
> --
> 
>
> Yue-Wen FANG, PhD candidate
> Key Laboratory of Polar Materials and Devices, Ministry of Education
> 
> East China Normal University
> 
>
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
>

Re: [Wien] x w2w error in WIEN2k.14

2015-10-27 Thread Elias Assmann

-BEGIN PGP SIGNED MESSAGE-
Hash: SHA1

On 10/27/2015 10:31 AM, Yue-Wen Fang wrote:
> BTW, the band structure (subdir.spaghetti_ene) was written.

This is from Wien2k's ‘spaghetti’ rather than Wannier90.

> $  ~/fang/v1/subdir 17:46:20 >x wannier90 wannier90 error: examine
> the output/error file for details 0.009u 0.007s 0:00.05 0.0%
> 0+0k 0+0io 3pf+0w
> 
> *At the end of the file "subdir.wout", it said that *

This seems okay, but you say nothing about the /error/ file.  Is there
a ‘subdir.werr’, and what does it contain?

> *Then, "vi subdir.nnkp" was used to check the contents of nnkp
> file. This file contained many k-points. But the official guide
> said that position and spread of the WF’s should be written in 
> subdir.wout, in my case, this part of data was missing. Have you 
> ever encountered this problem?*

‘nnkp’ is an auxiliary file generated by ‘wannier90.x -pp’, see
Wannier 90 UG.


Elias


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Re: [Wien] x w2w error in WIEN2k.14

2015-10-27 Thread Yue-Wen Fang

BTW, the band structure (subdir.spaghetti_ene) was written.

2015-10-27 17:26 GMT+08:00 Yue-Wen Fang :

> *Dear Gavin,*
>
> *I really appreciate your kind help. Your question in last email motivated
> me to check the files in the SRC_w2w folder. "file w2w" in that folder gave
> the correct bit features. Thus I removed w2w in $WIENROOT and created a
> soft link of w2w from SRC_w2w folder. It can run well and the output files
> (subdir.mmn, subdir.amn, and subdir.eig) were written.*
>
> *Unfortunately thestep "x wannier90"  seemed not to work well, where the
> output information was given as following.*
>
> $  ~/fang/v1/subdir 17:46:20 >x wannier90
> wannier90 error: examine the output/error file for details
> 0.009u 0.007s 0:00.05 0.0%  0+0k 0+0io 3pf+0w
>
> *At the end of the file "subdir.wout", it said that *
>
>
>  
> **
>  |  MEMORY ESTIMATE
> |
>  | Maximum RAM allocated during each phase of the calculation
> |
>
>  
> **
>  |Disentanglement1.91 Mb
>|
>  |Wannierise:0.26 Mb
>|
>
>  
> **
>
>  Starting a new Wannier90 calculation ...
>
>  Time to write kmesh0.049 (sec)
>
>  Exiting... subdir.nnkp written.
>
> *Then, "vi subdir.nnkp" was used to check the contents of nnkp file. This
> file contained many k-points. But the official guide said that position and
> spread of the WF’s should be written in subdir.wout, in my case, this part
> of data was missing. Have you ever encountered this problem?*
>
> *Bests*
> *Fang*
>
>
>
>
> 2015-10-27 16:13 GMT+08:00 Gavin Abo :
>
>> Yes, that is strange.  The w2w file should also be an "ELF 64-bit LSB
>> executable".
>>
>> How about the w2w file in the SRC_w2w folder of the ~/WIEN2k.14/
>> directory, is it also gzip compressed data file?
>>
>>
>> On 10/27/2015 2:02 AM, Yue-Wen Fang wrote:
>>
>> Dear Gavin,
>>
>> Thanks for the information.
>>
>> My system is a 64 bit redhat linux system. It's very strange that the
>> execution of "file w2w" showed "w2w: gzip compressed data, from Unix, last
>> modified: Sat Nov 20 04:32:01 2004." Actually I just compiled the latest
>> version of wien2k in this morning.
>>
>> I also use the commad "file nn" in $WIENROOT and it gave me the
>> information about bit of nn.
>>
>> nn: ELF 64-bit LSB executable, AMD x86-64, version 1 (SYSV), for
>> GNU/Linux 2.6.9, dynamically linked (uses shared libs), for GNU/Linux
>> 2.6.9, not stripped
>>
>> Bests
>> Fang
>>
>>
>> 2015-10-27 15:33 GMT+08:00 Gavin Abo :
>>
>>> That error usually happens if the w2w executable file is compiled on a
>>> 64 bit operating system, but then it is copied and ran on a 32 bit
>>> operating system [
>>> https://www.dartmouth.edu/~rc/classes/softdev_linux/32-64bit.html ].
>>> You can probably use the Linux 'file' command [
>>> 
>>> http://superuser.com/questions/791506/how-to-determine-if-a-linux-binary-file-is-32-bit-or-64-bit
>>> ] to check if the w2w executable file is 32 bit or 64 bit:
>>>
>>> $ cd ~/WIEN2k.14/
>>> $ file w2w
>>>
>>> (where $ is a bash terminal)
>>>
>>>
>>> On 10/27/2015 12:15 AM, Yue-Wen Fang wrote:
>>>
>>> Dear all,
>>>
>>> During the execution of *x w2w* in order to compute the overlap matrix,
>>> it gave me some error shown below.
>>>
>>> hcding@login1  ~/v1/subdir 14:54:07 >*x w2w*
>>> ~/WIEN2k.14/w2w: Exec format error. Wrong Architecture.
>>> 0.000u 0.000s 0:00.02 0.0%  0+0k 0+0io 0pf+0w
>>> error: command   ~/WIEN2k.14/w2w w2w.def   failed
>>>
>>> I googled this error but got no solutions. Could you help fix this?
>>>
>>> Note that, before execution of x w2w, I have used "x lapw1' to compute
>>> the eigenvectors on full k-mesh. The verison of WIEN2k is the latest one,
>>> and the version of Python is 2.7.2.
>>>
>>>
>>> Bests
>>> Fang
>>>
>>>
>>> --
>>> 
>>>
>>> Yue-Wen FANG, PhD candidate
>>> East China Normal University
>>> 
>>>
>>>
>>> ___
>>> Wien mailing list
>>> Wien@zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>> SEARCH the MAILING-LIST at:
>>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>>
>>>
>>
>>
>> --
>> 
>>
>> Yue-Wen FANG, PhD candidate
>> Key Laboratory of Polar Materials and Devices, Ministry of Education
>>

Re: [Wien] x w2w error in WIEN2k.14

2015-10-27 Thread Yue-Wen Fang

Hi, Elias,

Thank's for your instructions. I'll try to use these commands to find the
hoppings.


Many thanks
Fang


2015-10-27 21:20 GMT+08:00 Elias Assmann :

> On 10/27/2015 02:04 PM, Yue-Wen Fang wrote:
> > For the hoping
> > integral, I reviewed the content of case_hr.dat, it contains much data,
> > how could I find hopping between different orbitals?
>
> The file ‘case_hr.dat’ contains seven columns: the displacement R, the
> WF indices i and j, and the complex hopping amplitude H_ij(R):
> Rx Ry Rz  i j  Re Im
>
> I usually just use ‘grep’ to filter out specific hoppings, e.g.
>
> $ grep case_hr.dat -e '^ +0 +0 +0'
>
> for the local terms, or
>
> $ grep case_hr.dat -Ee '^ +[-0-9]+ +[-0-9]+ +[-0-9]+ +([0-9]+) +\1 '
>
> for the diagonal (i=j) terms.
>
> --
> Elias Assmann
> Institute of Theoretical and Computational Physics
> TU Graz   ⟨https://itp.tugraz.at/⟩
>
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
>


-- 

Yue-Wen FANG, PhD candidate
East China Normal University  
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Re: [Wien] x w2w error in WIEN2k.14

2015-10-27 Thread Yue-Wen Fang

Dear Elias,

Awesome! Are you one of the developers of these useful tools?

Great thanks for your file and your kind help.  I've tested other examples
and they can be fitted well. In the morning I just installed this new
version in order to construct the wannier functions and find the hoping
integral between orbitals (actually I'm new in wienwk calculations) and now
I'm very happy that I've been more familiar with the basic workflow of this
great tool to construct wannier functions with your help (as well as
Gavin's helpful comments). For the hoping integral, I reviewed the content
of case_hr.dat, it contains much data, how could I find hopping between
different orbitals? The user guide doesn't contain too much information
about hopping. Could you show me an example if it's convenient for you?

Best regards
Fang

2015-10-27 20:17 GMT+08:00 Elias Assmann :

> Dear Fang,
>
> Glad you could solve your problem.  For the record:
>
> On 10/27/2015 12:46 PM, Yue-Wen Fang wrote:
> > *After catting the file "subdir.werr", I found that "Error: Found
> > keyword mp_grid more than once in input file**".
>
> This is a known bug in ‘write_win’ as contained in Wien2k 14.2 (i.e.
> known to me, apparently it has not turned up on the list before).  If
> you run ‘write_win’ repeatedly in a given directory, it will add an
> ‘mp_grid’ line each time.  The bug will be fixed in the next
> wien2wannier version; if you do not want to wait, you can use the
> attached version of write_win_backend.f (just save to SRC_trig/; make
> write_win_backend; cp write_win_backend ..).  I *think* it should work
> as a drop-in replacement without breaking anything.
>
> --
> Elias Assmann
> Institute of Theoretical and Computational Physics
> TU Graz   ⟨https://itp.tugraz.at/⟩
>
> ___
> Wien mailing list
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> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
>

-- 

Yue-Wen FANG, PhD candidate
East China Normal University  
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Re: [Wien] x w2w error in WIEN2k.14

2015-10-27 Thread Elias Assmann

On 10/27/2015 02:04 PM, Yue-Wen Fang wrote:
> For the hoping
> integral, I reviewed the content of case_hr.dat, it contains much data,
> how could I find hopping between different orbitals?

The file ‘case_hr.dat’ contains seven columns: the displacement R, the
WF indices i and j, and the complex hopping amplitude H_ij(R):
Rx Ry Rz  i j  Re Im

I usually just use ‘grep’ to filter out specific hoppings, e.g.

$ grep case_hr.dat -e '^ +0 +0 +0'

for the local terms, or

$ grep case_hr.dat -Ee '^ +[-0-9]+ +[-0-9]+ +[-0-9]+ +([0-9]+) +\1 '

for the diagonal (i=j) terms.

-- 
Elias Assmann
Institute of Theoretical and Computational Physics
TU Graz   ⟨https://itp.tugraz.at/⟩



signature.asc
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Re: [Wien] x w2w error in WIEN2k.14

2015-10-27 Thread Yue-Wen Fang

*Dear Elias,*

*Thank you for your reply.*

*After catting the file "subdir.werr", I found that "Error: Found keyword
mp_grid more than once in input file**".  Hence, I removed all the files
the subdir folder, then performed the calculations again, in this way, the
error was fixed because the subdir.wout has contained the **position and
spread of the WF and convergence criteria has been satisfied after several
iterations.*

*Bests*
*Fang*

2015-10-27 17:36 GMT+08:00 Elias Assmann :

> -BEGIN PGP SIGNED MESSAGE-
> Hash: SHA1
>
> On 10/27/2015 10:31 AM, Yue-Wen Fang wrote:
> > BTW, the band structure (subdir.spaghetti_ene) was written.
>
> This is from Wien2k's ‘spaghetti’ rather than Wannier90.
>
> > $  ~/fang/v1/subdir 17:46:20 >x wannier90 wannier90 error: examine
> > the output/error file for details 0.009u 0.007s 0:00.05 0.0%
> > 0+0k 0+0io 3pf+0w
> >
> > *At the end of the file "subdir.wout", it said that *
>
> This seems okay, but you say nothing about the /error/ file.  Is there
> a ‘subdir.werr’, and what does it contain?
>
> > *Then, "vi subdir.nnkp" was used to check the contents of nnkp
> > file. This file contained many k-points. But the official guide
> > said that position and spread of the WF’s should be written in
> > subdir.wout, in my case, this part of data was missing. Have you
> > ever encountered this problem?*
>
> ‘nnkp’ is an auxiliary file generated by ‘wannier90.x -pp’, see
> Wannier 90 UG.
>
>
> Elias
>
>
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>



-- 

Yue-Wen FANG, PhD candidate
East China Normal University  
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Re: [Wien] x w2w error in WIEN2k.14

2015-10-27 Thread Elias Assmann

Dear Fang,

Glad you could solve your problem.  For the record:

On 10/27/2015 12:46 PM, Yue-Wen Fang wrote:
> *After catting the file "subdir.werr", I found that "Error: Found
> keyword mp_grid more than once in input file**".

This is a known bug in ‘write_win’ as contained in Wien2k 14.2 (i.e.
known to me, apparently it has not turned up on the list before).  If
you run ‘write_win’ repeatedly in a given directory, it will add an
‘mp_grid’ line each time.  The bug will be fixed in the next
wien2wannier version; if you do not want to wait, you can use the
attached version of write_win_backend.f (just save to SRC_trig/; make
write_win_backend; cp write_win_backend ..).  I *think* it should work
as a drop-in replacement without breaking anything.

-- 
Elias Assmann
Institute of Theoretical and Computational Physics
TU Graz   ⟨https://itp.tugraz.at/⟩
!!! wien2wannier/SRC_trig/write_win_backend.f
!!!
!!!Prepares input case.win for Wannier90
!!!
!!! Copyright 2009-2012 Philipp Wissgott
!!!   2013-2015 Elias Assmann
!!!
!!! $Id: write_win_backend.f 424 2015-07-14 11:17:35Z assmann $

program write_win
  use structmod, only: struct_t, struct_read
  use inwfmod,   only: inwf_t, inwf_read
  use const, only: BUFSZ, DPk
  use util,  only: lowercase, newunit
  use clio,  only: fetcharg, argstr
  use kpoints,   only: get_kmesh_band, get_kmesh_klist

  implicit none

!!!--- Configurable parameters ---
  !! Initial size and size increment of keys, vals.
  integer, parameter :: NKEY_FIRST=50, NKEY_INC=50

  character(len=*), parameter ::   &
   fmt_kpoint_path  = "(2(A3,3(1X,F9.5),2X))", &
   fmt_brlat= '(3(1X,F11.6))', &
   fmt_centers  = '(I4, ":s")',&
   fmt_atoms= '(I4, 3(1X,F13.8))', &
   fmt_mp_grid  = '("mp_grid : ", 3(I0, 1X))', &
   fmt_mp_grid_bare = '(  3(I0, 1X))', &
   fmt_kmesh= "(3F19.15)"

!!!--- Variables   ---
  integer :: num_bands, mp_grid(3)
  integer :: c, i, j, k, nfill, iarg

  real(DPk), allocatable :: kpath(:,:), kmesh(:,:)
  character, allocatable :: knames(:)
  integer,   allocatable :: centers(:)

  type(argstr) :: inwffile, structfile, klistfile, bandfile

  character(len=BUFSZ) :: line, key, filler, comment

  character(len=BUFSZ), allocatable :: keys(:), vals(:)
  logical,  allocatable :: keys_done(:)
  integer   :: nkeys

  logical :: atoms_done=.false., uc_done=.false., proj_done=.false.
  logical :: kmesh_done=.false., kpath_done=.false.
  logical :: bandsplot_done=.false., guiding_done=.false., mpgrid_done=.false.
  logical :: write_kpath, bands_plot, guiding_centres

  type(struct_t) :: stru
  type(inwf_t)   :: inwf

!!!--- Code---
  call fetcharg(1, inwffile,   "failed to get `inwf' argument")
  call fetcharg(2, structfile, "failed to get `struct' argument")
  call fetcharg(3, klistfile,  "failed to get `klist' argument")
  call fetcharg(4, bandfile,   "failed to get `klist_band' argument")

!!! Read âinwfâ file for num_bands, Nproj
  call inwf_read(inwffile, inwf)

  num_bands = inwf%bmax - inwf%bmin + 1

!!! Read parameters from command line
  call allocate_keyval(NKEY_FIRST)

  !! num_wann, num_bands, and mp_grid must match with âinwfâ and
  !! âklistâ
keys(1)= 'num_bands'
  write(vals(1), '(I0)')  num_bands
  ! rationale for setting num_wann: num_wann=0 is not very useful, and
  ! this matches the behavior of w2w
keys(2)= 'num_wann'
  write(vals(2), '(I0)')  merge(inwf%Nproj, num_bands, inwf%Nproj>0)
  ! the following will be filled later
keys(3) = 'mp_grid'
vals(3) = ''

  nkeys = 3
  optarg: do iarg = 5, command_argument_count(), 2
 nkeys = nkeys+1
 if (nkeys > size(keys)) call realloc_keyval(NKEY_INC)

 call fetcharg(iarg,   keys(nkeys))
 i = findkey(keys(nkeys))
 if (i==nkeys) then
i = nkeys
 else
nkeys = nkeys-1
 end if
 call fetcharg(iarg+1, vals(i))
  end do optarg

!!! Find centers of projections for âguiding centresâ; disable
!!! âguiding centresâ if a projection is not uniquely centered, or if
!!! we have no projections
  allocate(centers(inwf%Nproj))

  guiding_centres = inwf%Nproj>0

  do i = 1, inwf%Nproj
 ylm: do j = 1, inwf%projections(i)%NY
c = inwf%projections(i)%iat(j)
if (j==1) then
   centers(i) = c
elseif (c /= centers(i)) then
   guiding_centres = .false.
end if
 end do ylm
  end do

  ! user input always overrides
  i = findkey('guiding_centres')
  if (i /= 0) read(vals(i), *) guiding_centres

!!! Read âstructâ
  call struct_read(structfile%s, stru)

!!! Read âklistâ for MP k-mesh; read mp_grid from âklistâ unless it
!!! was given as an option
  i = findkey('mp_grid')
  if (vals(i)=='') then

Re: [Wien] x w2w error in WIEN2k.14

Re: [Wien] x w2w error in WIEN2k.14

Re: [Wien] x w2w error in WIEN2k.14

Re: [Wien] x w2w error in WIEN2k.14

Re: [Wien] x w2w error in WIEN2k.14

Re: [Wien] x w2w error in WIEN2k.14

Re: [Wien] x w2w error in WIEN2k.14

Re: [Wien] x w2w error in WIEN2k.14

Re: [Wien] x w2w error in WIEN2k.14

Re: [Wien] x w2w error in WIEN2k.14

Re: [Wien] x w2w error in WIEN2k.14

Re: [Wien] x w2w error in WIEN2k.14

Re: [Wien] x w2w error in WIEN2k.14

Re: [Wien] x w2w error in WIEN2k.14

Re: [Wien] x w2w error in WIEN2k.14

Re: [Wien] x w2w error in WIEN2k.14

Re: [Wien] x w2w error in WIEN2k.14

Re: [Wien] x w2w error in WIEN2k.14

Re: [Wien] x w2w error in WIEN2k.14

Re: [Wien] x w2w error in WIEN2k.14

Re: [Wien] x w2w error in WIEN2k.14

Re: [Wien] x w2w error in WIEN2k.14

Re: [Wien] x w2w error in WIEN2k.14

Re: [Wien] x w2w error in WIEN2k.14

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