[Wien] Need help === Query in installing TRIQS

2015-10-30 Thread Krishnaveni. S 
Dear Wien2k users,

I want to run DMFT for highly correlated material. So, I wanted to install
TRIQS. I havve installed python. which python returns the appropriate
python file location.  (see below)

(.my_python)linux-poo0:~/triqs.build # which python
/root/.my_python/bin/python

However TRIQS installation is not being successful (shows problem in Python
installation) - can some oen help / advice.

eror details when i try cmake:

linux-poo0:~/triqs.build # cmake ../triqs.src
-- Installation directory is /root/triqs.build/INSTALL_DIR
-- Compiler is gcc with version 4.8.1
-- Compiling in C++11 mode
-- DYNAMIC Built
--  Python detection -
-- Python interpreter /root/.my_python/bin/python
Traceback (most recent call last):
  File "", line 1, in 
ImportError: No module named mako.template
CMake Error at cmake/FindPython.cmake:43 (MESSAGE):
  The script : import mako.template

   did not run properly in the Python interpreter. Check your python
installation.
Call Stack (most recent call first):
  cmake/FindPython.cmake:57 (EXEC_PYTHON_SCRIPT)
  CMakeLists.txt:115 (find_package)


-- Configuring incomplete, errors occurred!


-- 
Thanks and regards

Krishnaveni Parthasarathy
8939675012
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Re: [Wien] runsp -it: lapw1 called thrice?

2015-10-30 Thread Peter Blaha 

Yes, this can happen.

Towards end of the scf (or when mixer mixes very little, the iterative 
diagonalization may fail with a linear dependency error (Cholesky). This 
is trapped in the run_lapw script and a "normal" lapw1 is restarted.


If it happens more often, one should change the number of bands in the 
iterative diagonalization (NBAND in the bottom of case.in1).


The "WARNINGS" probably come from mixer, where he finds that some mixing 
conditions are strange and issues a warning. Unfortunately, no explicit 
explanation of this warning is printed.




On 10/30/2015 12:03 PM, Elias Assmann wrote:

Hi List,

I started a calculation with ‘runsp … -it -noHinv -min’, and noticed
that lapw1 was being called three times per cycle: once with ‘-up
-it’, then ‘-up’, ‘-dn’ without ‘it’ (after the first two, when :MIX
switched from PRATT to MSE1a).  Is that normal?

Note that the calculation seemed to be running normally; there was a
*WARNING** from scfm, but I could not find any details about that.


Elias


 From the scf:

:ENE  : *WARNING** TOTAL ENERGY IN Ry =  -222788.07263654
:ENE  : *WARNING** TOTAL ENERGY IN Ry =  -222788.08807566
:ENE  : *WARNING** TOTAL ENERGY IN Ry =  -222788.07629953
:ENE  : *WARNING** TOTAL ENERGY IN Ry =  -222788.10757386

:DIS  :  ( 0.0516339 for atom5 spin 1)  0.0115736
:DIS  :  ( 0.2895640 for atom1 spin 1)  0.0590266
:DIS  :  ( 0.1109556 for atom1 spin 1)  0.0266441
:DIS  :  ( 0.4511020 for atom2 spin 2)  0.0847330

Here is the :log file (first column is the runtime, I removed the date
for brevity):

  >   (runsp) options: -p -ec .0001 -cc .0001 -fc 0.5 -i 1000 -it
-noHinv -orb -min
00:00:28 > (x) lapw0 -p
00:00:00 > (x) orb -up -p
00:00:00 > (x) orb -dn -p
00:02:01 > (x) lapw1 -it -up -p -orb -noHinv -c
00:01:59 > (x) lapw1 -it -dn -p -orb -noHinv -c
00:00:44 > (x) lapw2 -up -p -c -orb
00:00:45 > (x) sumpara -up -d
00:00:38 > (x) lapw2 -dn -p -c -orb
00:00:44 > (x) sumpara -dn -d
00:00:41 > (x) lapwdm -up -p -c
00:00:00 > (x) sumpara -up -d
00:00:42 > (x) lapwdm -dn -p -c
00:00:01 > (x) sumpara -dn -d
00:00:01 > (x) lcore -up
00:00:02 > (x) lcore -dn
00:00:11 > (x) mixer -orb
00:00:28 > (x) lapw0 -p
00:00:00 > (x) orb -up -p
00:00:25 > (x) orb -dn -p
00:01:06 > (x) lapw1 -it -up -p -orb -noHinv -c
00:01:07 > (x) lapw1 -it -dn -p -orb -noHinv -c
00:00:44 > (x) lapw2 -up -p -c -orb
00:00:45 > (x) sumpara -up -d
00:00:45 > (x) lapw2 -dn -p -c -orb
00:00:45 > (x) sumpara -dn -d
00:00:43 > (x) lapwdm -up -p -c
00:00:00 > (x) sumpara -up -d
00:00:41 > (x) lapwdm -dn -p -c
00:00:00 > (x) sumpara -dn -d
00:00:01 > (x) lcore -up
00:00:03 > (x) lcore -dn
00:00:12 > (x) mixer -orb
00:00:28 > (x) lapw0 -p
00:00:00 > (x) orb -up -p
00:00:28 > (x) orb -dn -p
00:01:08 > (x) lapw1 -it -up -p -orb -noHinv -c
00:01:59 > (x) lapw1 -up -p -orb -c
00:02:01 > (x) lapw1 -dn -p -orb -c
00:00:39 > (x) lapw2 -up -p -c -orb
00:00:44 > (x) sumpara -up -d
00:00:39 > (x) lapw2 -dn -p -c -orb
00:00:44 > (x) sumpara -dn -d
00:00:40 > (x) lapwdm -up -p -c
00:00:01 > (x) sumpara -up -d
00:00:40 > (x) lapwdm -dn -p -c
00:00:01 > (x) sumpara -dn -d
00:00:01 > (x) lcore -up
00:00:02 > (x) lcore -dn
00:00:14 > (x) mixer -orb
00:00:27 > (x) lapw0 -p
00:00:00 > (x) orb -up -p
00:00:23 > (x) orb -dn -p
00:01:07 > (x) lapw1 -it -up -p -orb -noHinv -c
00:02:01 > (x) lapw1 -up -p -orb -c
00:02:01 > (x) lapw1 -dn -p -orb -c
00:00:35 > (x) lapw2 -up -p -c -orb
00:00:45 > (x) sumpara -up -d
00:00:33 > (x) lapw2 -dn -p -c -orb
00:00:45 > (x) sumpara -dn -d
00:00:40 > (x) lapwdm -up -p -c
00:00:01 > (x) sumpara -up -d
00:00:40 > (x) lapwdm -dn -p -c
00:00:01 > (x) sumpara -dn -d
00:00:01 > (x) lcore -up
00:00:02 > (x) lcore -dn
  > (x) mixer -orb



--

  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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Re: [Wien] Mapping primitive cell reciprocal vectors to the conventional cell

2015-10-30 Thread Yue-Wen Fang 
Dear Priyanka,

I think what you want to do can all be done by using the tool Xcrysden
which can read the WIEN2k struct files.

In the menu of "Display", you can choose primitive cell or conventional
cell based on your requirements. Besides, you can use the menu "Tools" to
determine the k-path.

Plz have a try and play with it!

Bests
Fang


2015-10-30 20:50 GMT+08:00 Priyanka Seth :

> Hello,
>
> I am trying to post-process/visualize my results outside WIEN2K and for
> this I need data on the k-mesh of the conventional unit cell. I understand
> from the manual and the mailing list that different structures use either
> conventional or primitive reciprocal lattice vectors. I am studying a
> structure with the space group '3139_I4/mmm' and based on a visualization
> of the full BZ, and it looks like the *klist* files use the primitive
> reciprocal lattice vectors despite the structure being 'B' which I
> understood uses a conventional reciprocal unit cell.
>
> I would like to know if there is any way
> 1) to ask WIEN2K to work in the conventional unit cell reciprocal basis?
> 2) to convert from my existing primitive cell *klist to a conventional
> cell *klist: I see that conv2prim converts a conventional struct to the
> primitive cell, is it possible to do the reverse for the reciprocal cell?
> 3) to access the matrices that I would need to do this transformation by
> hand?
>
> I think all I need is a mapping from the primitive to conventional cell k
> points. I am looking for ways to do this both within WIEN2K, if possible,
> or using external tools/software.
>
> Thank you in advance for your help,
> Priyanka Seth
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>



-- 

Yue-Wen FANG, PhD candidate
East China Normal University  
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[Wien] Mapping primitive cell reciprocal vectors to the conventional cell

2015-10-30 Thread Priyanka Seth 

Hello,

I am trying to post-process/visualize my results outside WIEN2K and for 
this I need data on the k-mesh of the conventional unit cell. I 
understand from the manual and the mailing list that different 
structures use either conventional or primitive reciprocal lattice 
vectors. I am studying a structure with the space group '3139_I4/mmm' 
and based on a visualization of the full BZ, and it looks like the 
*klist* files use the primitive reciprocal lattice vectors despite the 
structure being 'B' which I understood uses a conventional reciprocal 
unit cell.


I would like to know if there is any way
1) to ask WIEN2K to work in the conventional unit cell reciprocal basis?
2) to convert from my existing primitive cell *klist to a conventional 
cell *klist: I see that conv2prim converts a conventional struct to the 
primitive cell, is it possible to do the reverse for the reciprocal cell?
3) to access the matrices that I would need to do this transformation by 
hand?


I think all I need is a mapping from the primitive to conventional cell 
k points. I am looking for ways to do this both within WIEN2K, if 
possible, or using external tools/software.


Thank you in advance for your help,
Priyanka Seth
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Re: [Wien] runsp -it: lapw1 called thrice?

2015-10-30 Thread Elias Assmann 
On 10/30/2015 01:03 PM, Laurence Marks wrote:
> This is normal. You will see that the second call has no "-it". The
> shell script detects if there is a problem with the iterative mode and
> switches to non-iterative diagonalization.

Thank you for the clarification.  I had never noticed the behavior
before.  I guess this also explains why I sometimes see ‘-it -up; -up;
-dn’, and sometimes ‘-it -up; -it -dn; -dn’.

Elias



-- 
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

2015-10-30 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] runsp -it: lapw1 called thrice?

2015-10-30 Thread Laurence Marks 
This is normal. You will see that the second call has no "-it". The shell
script detects if there is a problem with the iterative mode and switches
to non-iterative diagonalization.

---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
On Oct 30, 2015 06:04, "Elias Assmann"  wrote:

> Hi List,
>
> I started a calculation with ‘runsp … -it -noHinv -min’, and noticed
> that lapw1 was being called three times per cycle: once with ‘-up
> -it’, then ‘-up’, ‘-dn’ without ‘it’ (after the first two, when :MIX
> switched from PRATT to MSE1a).  Is that normal?
>
> Note that the calculation seemed to be running normally; there was a
> *WARNING** from scfm, but I could not find any details about that.
>
>
> Elias
>
>
> From the scf:
>
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =  -222788.07263654
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =  -222788.08807566
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =  -222788.07629953
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =  -222788.10757386
>
> :DIS  :  ( 0.0516339 for atom5 spin 1)  0.0115736
> :DIS  :  ( 0.2895640 for atom1 spin 1)  0.0590266
> :DIS  :  ( 0.1109556 for atom1 spin 1)  0.0266441
> :DIS  :  ( 0.4511020 for atom2 spin 2)  0.0847330
>
> Here is the :log file (first column is the runtime, I removed the date
> for brevity):
>
>  >   (runsp) options: -p -ec .0001 -cc .0001 -fc 0.5 -i 1000 -it
> -noHinv -orb -min
> 00:00:28 > (x) lapw0 -p
> 00:00:00 > (x) orb -up -p
> 00:00:00 > (x) orb -dn -p
> 00:02:01 > (x) lapw1 -it -up -p -orb -noHinv -c
> 00:01:59 > (x) lapw1 -it -dn -p -orb -noHinv -c
> 00:00:44 > (x) lapw2 -up -p -c -orb
> 00:00:45 > (x) sumpara -up -d
> 00:00:38 > (x) lapw2 -dn -p -c -orb
> 00:00:44 > (x) sumpara -dn -d
> 00:00:41 > (x) lapwdm -up -p -c
> 00:00:00 > (x) sumpara -up -d
> 00:00:42 > (x) lapwdm -dn -p -c
> 00:00:01 > (x) sumpara -dn -d
> 00:00:01 > (x) lcore -up
> 00:00:02 > (x) lcore -dn
> 00:00:11 > (x) mixer -orb
> 00:00:28 > (x) lapw0 -p
> 00:00:00 > (x) orb -up -p
> 00:00:25 > (x) orb -dn -p
> 00:01:06 > (x) lapw1 -it -up -p -orb -noHinv -c
> 00:01:07 > (x) lapw1 -it -dn -p -orb -noHinv -c
> 00:00:44 > (x) lapw2 -up -p -c -orb
> 00:00:45 > (x) sumpara -up -d
> 00:00:45 > (x) lapw2 -dn -p -c -orb
> 00:00:45 > (x) sumpara -dn -d
> 00:00:43 > (x) lapwdm -up -p -c
> 00:00:00 > (x) sumpara -up -d
> 00:00:41 > (x) lapwdm -dn -p -c
> 00:00:00 > (x) sumpara -dn -d
> 00:00:01 > (x) lcore -up
> 00:00:03 > (x) lcore -dn
> 00:00:12 > (x) mixer -orb
> 00:00:28 > (x) lapw0 -p
> 00:00:00 > (x) orb -up -p
> 00:00:28 > (x) orb -dn -p
> 00:01:08 > (x) lapw1 -it -up -p -orb -noHinv -c
> 00:01:59 > (x) lapw1 -up -p -orb -c
> 00:02:01 > (x) lapw1 -dn -p -orb -c
> 00:00:39 > (x) lapw2 -up -p -c -orb
> 00:00:44 > (x) sumpara -up -d
> 00:00:39 > (x) lapw2 -dn -p -c -orb
> 00:00:44 > (x) sumpara -dn -d
> 00:00:40 > (x) lapwdm -up -p -c
> 00:00:01 > (x) sumpara -up -d
> 00:00:40 > (x) lapwdm -dn -p -c
> 00:00:01 > (x) sumpara -dn -d
> 00:00:01 > (x) lcore -up
> 00:00:02 > (x) lcore -dn
> 00:00:14 > (x) mixer -orb
> 00:00:27 > (x) lapw0 -p
> 00:00:00 > (x) orb -up -p
> 00:00:23 > (x) orb -dn -p
> 00:01:07 > (x) lapw1 -it -up -p -orb -noHinv -c
> 00:02:01 > (x) lapw1 -up -p -orb -c
> 00:02:01 > (x) lapw1 -dn -p -orb -c
> 00:00:35 > (x) lapw2 -up -p -c -orb
> 00:00:45 > (x) sumpara -up -d
> 00:00:33 > (x) lapw2 -dn -p -c -orb
> 00:00:45 > (x) sumpara -dn -d
> 00:00:40 > (x) lapwdm -up -p -c
> 00:00:01 > (x) sumpara -up -d
> 00:00:40 > (x) lapwdm -dn -p -c
> 00:00:01 > (x) sumpara -dn -d
> 00:00:01 > (x) lcore -up
> 00:00:02 > (x) lcore -dn
>  > (x) mixer -orb
>
> --
> 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

2015-10-30 Thread 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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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
>>
>>
>> -BEGIN PGP SIGNATURE-
>> Version: GnuPG v1
>> Comment: Using GnuPG with Icedove - http://www.enigmail.net/
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>> tjKnOPe/sCWiCrDyDrKV
>> =E5uQ
>> -END PGP SIGNATURE-
>> ___
>> 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

2015-10-30 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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> Version: GnuPG v1
> Comment: Using GnuPG with Icedove - http://www.enigmail.net/
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> =E5uQ
> -END PGP SIGNATURE-
> ___
> 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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[Wien] runsp -it: lapw1 called thrice?

2015-10-30 Thread Elias Assmann 
Hi List,

I started a calculation with ‘runsp … -it -noHinv -min’, and noticed
that lapw1 was being called three times per cycle: once with ‘-up
-it’, then ‘-up’, ‘-dn’ without ‘it’ (after the first two, when :MIX
switched from PRATT to MSE1a).  Is that normal?

Note that the calculation seemed to be running normally; there was a
*WARNING** from scfm, but I could not find any details about that.


Elias


From the scf:

:ENE  : *WARNING** TOTAL ENERGY IN Ry =  -222788.07263654
:ENE  : *WARNING** TOTAL ENERGY IN Ry =  -222788.08807566
:ENE  : *WARNING** TOTAL ENERGY IN Ry =  -222788.07629953
:ENE  : *WARNING** TOTAL ENERGY IN Ry =  -222788.10757386

:DIS  :  ( 0.0516339 for atom5 spin 1)  0.0115736
:DIS  :  ( 0.2895640 for atom1 spin 1)  0.0590266
:DIS  :  ( 0.1109556 for atom1 spin 1)  0.0266441
:DIS  :  ( 0.4511020 for atom2 spin 2)  0.0847330

Here is the :log file (first column is the runtime, I removed the date
for brevity):

 >   (runsp) options: -p -ec .0001 -cc .0001 -fc 0.5 -i 1000 -it
-noHinv -orb -min
00:00:28 > (x) lapw0 -p
00:00:00 > (x) orb -up -p
00:00:00 > (x) orb -dn -p
00:02:01 > (x) lapw1 -it -up -p -orb -noHinv -c
00:01:59 > (x) lapw1 -it -dn -p -orb -noHinv -c
00:00:44 > (x) lapw2 -up -p -c -orb
00:00:45 > (x) sumpara -up -d
00:00:38 > (x) lapw2 -dn -p -c -orb
00:00:44 > (x) sumpara -dn -d
00:00:41 > (x) lapwdm -up -p -c
00:00:00 > (x) sumpara -up -d
00:00:42 > (x) lapwdm -dn -p -c
00:00:01 > (x) sumpara -dn -d
00:00:01 > (x) lcore -up
00:00:02 > (x) lcore -dn
00:00:11 > (x) mixer -orb
00:00:28 > (x) lapw0 -p
00:00:00 > (x) orb -up -p
00:00:25 > (x) orb -dn -p
00:01:06 > (x) lapw1 -it -up -p -orb -noHinv -c
00:01:07 > (x) lapw1 -it -dn -p -orb -noHinv -c
00:00:44 > (x) lapw2 -up -p -c -orb
00:00:45 > (x) sumpara -up -d
00:00:45 > (x) lapw2 -dn -p -c -orb
00:00:45 > (x) sumpara -dn -d
00:00:43 > (x) lapwdm -up -p -c
00:00:00 > (x) sumpara -up -d
00:00:41 > (x) lapwdm -dn -p -c
00:00:00 > (x) sumpara -dn -d
00:00:01 > (x) lcore -up
00:00:03 > (x) lcore -dn
00:00:12 > (x) mixer -orb
00:00:28 > (x) lapw0 -p
00:00:00 > (x) orb -up -p
00:00:28 > (x) orb -dn -p
00:01:08 > (x) lapw1 -it -up -p -orb -noHinv -c
00:01:59 > (x) lapw1 -up -p -orb -c
00:02:01 > (x) lapw1 -dn -p -orb -c
00:00:39 > (x) lapw2 -up -p -c -orb
00:00:44 > (x) sumpara -up -d
00:00:39 > (x) lapw2 -dn -p -c -orb
00:00:44 > (x) sumpara -dn -d
00:00:40 > (x) lapwdm -up -p -c
00:00:01 > (x) sumpara -up -d
00:00:40 > (x) lapwdm -dn -p -c
00:00:01 > (x) sumpara -dn -d
00:00:01 > (x) lcore -up
00:00:02 > (x) lcore -dn
00:00:14 > (x) mixer -orb
00:00:27 > (x) lapw0 -p
00:00:00 > (x) orb -up -p
00:00:23 > (x) orb -dn -p
00:01:07 > (x) lapw1 -it -up -p -orb -noHinv -c
00:02:01 > (x) lapw1 -up -p -orb -c
00:02:01 > (x) lapw1 -dn -p -orb -c
00:00:35 > (x) lapw2 -up -p -c -orb
00:00:45 > (x) sumpara -up -d
00:00:33 > (x) lapw2 -dn -p -c -orb
00:00:45 > (x) sumpara -dn -d
00:00:40 > (x) lapwdm -up -p -c
00:00:01 > (x) sumpara -up -d
00:00:40 > (x) lapwdm -dn -p -c
00:00:01 > (x) sumpara -dn -d
00:00:01 > (x) lcore -up
00:00:02 > (x) lcore -dn
 > (x) mixer -orb

-- 
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

2015-10-30 Thread 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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Comment: Using GnuPG with Icedove - http://www.enigmail.net/

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