Re: [Wien] error in running .machines file

[Peter Blaha]

At least on our SLURM system, mpirun is not supported and you have to 
use srun instead.
In siteconfig, there is even an option "ifort + slurm"; why not trying 
to use these defaults ?


Am 29.06.2018 um 00:23 schrieb venkatesh chandragiri:

Dear Wien2k users,

I have forwarded the suggestions given by Prof. Gavin as well as Prof. 
Marks to the cluster administrator and now it seems that those earlier 
errors was rectified. However, there are still more errors coming out 
when I am submitting my job into SLURM based queuing process and still 
lapw0 runs successfully but lapw1 crashes.



==error=
==uplapw1.error
   1**  Error in Parallel LAPW1
   2 **  LAPW1 STOPPED at Thu Jun 28 09:20:58 CST 2018
   3 **  check ERROR FILES!
   4  'INILPW' - can't open unit:  18
   5  'INILPW' -        filename: MnSb2.vspup
   6  'INILPW' -          status: old          form: formatted
   7  'LAPW1' - INILPW aborted unsuccessfully.
=

output
*30 begin time is Thu Jun 28 09:20:50 CST 2018*
* 31 mpirun: Command not found.*
* 32 setrlimit(): WARNING: Cannot raise stack limit, continuing: Invalid 
argument*

* 33 LAPW1 - Error*
* 34 setrlimit(): WARNING: Cannot raise stack limit, continuing: Invalid 
argument*

* 35 LAPW1 - Error*
* 36 setrlimit(): WARNING: Cannot raise stack limit, continuing: Invalid 
argument*

* 37 LAPW1 - Error*

===

jobscript ==

After the #SBATCH commands and bash script for .machines

the commands for runsp_lapw is given below

109 wien2k=`runsp_lapw -NI -i 200 -ec 0.1 -cc 0.0001 -p`
110 #yhrun -N 1 -p  sz-renwei -n 24 $wien2k
111 #srun $wien2k
112 mpirun -n 24 -ppn 24 runsp_lapw -NI -i 200 -ec 0.1 -cc 0.0001 -p
113 #mpirun -np 24 $wien2k

==

we tried to run different set of commands for runsp_lapw. All leads to 
the same error as speified in the output


==
[renwei@ln3%th2 ~]$ which mpirun
/usr/local/mpi3/bin/mpirun
[renwei@ln3%th2 ~]$ whereis mpirun
mpirun: /opt/mpich/bin/mpirun
=

Is there somthing I am missing to include in mpirun command for SLURM 
queuing system.


please help to find out where the problem is

thank you

with best regards

venkatesh





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--
--
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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
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Re: [Wien] error in running .machines file

[Gavin Abo]

[renwei@ln3%th2 ~]$ which mpirun
/usr/local/mpi3/bin/mpirun
*31 mpirun: Command not found.*


Similar to the "manpath: command not found" and "libmpi.so.12 => not 
found" errors that you say are gone now, the mpirun seems to be 
installed okay on one of the nodes but it seems like it is not installed 
on all of the nodes such that the cluster administrator should be able 
to rectify that too.



112 mpirun -n 24 -ppn 24 runsp_lapw -NI -i 200 -ec 0.1 -cc 0.0001 -p


Regarding the above line used in your job script, it may be that using 
mpirun to execute "runsp_lapw -p", where "runsp_lapw -p" will execute 
mpirun again might be problematic.


Though, I'm not an expert on slurm, so I could be wrong.  The job 
scripts I have seen for other clusters would have used a line without 
the "mpirun", e.g.:


runsp_lapw -NI -i 200 -ec 0.1 -cc 0.0001 -p

If you need to adjust the mpirun parameters, I believe you can do that 
in siteconfig (or by manually editing the WIEN2k_OPTIONS file).


For example, one way possible way to check what your WIEN2k mpirun 
settings are should be to use the following terminal command:


username@computername:~/Desktop$ grep MPIRUN $WIENROOT/WIEN2k_OPTIONS
current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_
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Re: [Wien] Xcrysden works for structure view, not for electron density display

[Gavin Abo]

After you click the "Calculate density with XCrysden" button, 1) the 
"Requires X-Windows system ... Calc" message appears immediately or 2) 
does the XCrySDen program open, the "Choose 2D/3D Density Plot" window 
appears (like that shown at 
http://www.xcrysden.org/doc/wien.html#__toc__6 ), then the "Requires 
X-Windows system ... Calc" message only shows up after you close XCrySDen.


If 2 above occurs, then that is normal and nothing is wrong.

If 1 above occurs, then there is a problem.  However, I'm not able to 
reproduce the error with the information you have provided.  I'm using 
the latest WIEN2k (17.1) and XCrySDen 
(xcrysden-1.5.60-linux_x86_64-semishared [ 
http://www.xcrysden.org/Download.html ]) as well and the "Calculate 
density with XCrysden" run locally in w2web seems to work fine for me.  
Without any additional hints you might have, the problem may go 
unresolved like what happened to a user before [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15585.html 
].


If you try the same thing in the terminal, does it work or provide any 
additional information (like an error message).


For example, first navigate to the directory containing your case.struct 
file:


username@computername:~/Desktop$ cd ~/wiendata/test
username@computername:~/wiendata/test$ ls test.struct
test.struct

Back out of the directory so that you are in the directory containing 
your case folder and run the density calculation with XCrySDen [ 
http://www.xcrysden.org/doc/wien.html#__toc__1  ]:


username@computername:~/wiendata/test$ cd ..
username@computername:~/wiendata$ xcrysden --wien_density test

On 6/28/2018 8:17 AM, Luc Fruchter wrote:

Dear all,

Xcrysden works fine from the w2web interface (run locally), when 
viewing a structure. So, I think it is correctly installed and 
configured.


However, it displays "requires X-Windows system ... Calc" when trying 
to use the "Calculate density with Xcrysden" button, or "requires 
X-Windows system ... Render" when I use the "Preview density button".


When I use the "Rhoplot" button, the density is correctly displayed 
(so the density file must be ok).


( I use latest versions for Wien2k and Xcrysden).

Thanks for any help.

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Re: [Wien] error in running .machines file

[Laurence Marks]

You will need to talk more to your sysadmin (maybe show this email).

The simple one is the line
*31 mpirun: Command not found.*

This means what it says -- mpirun is not in your PATH and/or some other
command is needed. This is being set in $WIENROOT/mpirun.

The other one
*32 setrlimit(): WARNING: Cannot raise stack limit, continuing: Invalid
argument*

is not so simple, and perhaps your sysadmin can contact the list (or me)
directly. This may not matter (it is only a warning), although it would be
good to cure. How to cure it depends upon how setrlimit has been
implemented on your system, which nobody can tell you except your admin.

On Thu, Jun 28, 2018 at 5:23 PM, venkatesh chandragiri <
venkyphysicsi...@gmail.com> wrote:

> Dear Wien2k users,
>
> I have forwarded the suggestions given by Prof. Gavin as well as Prof.
> Marks to the cluster administrator and now it seems that those earlier
> errors was rectified. However, there are still more errors coming out when
> I am submitting my job into SLURM based queuing process and still lapw0
> runs successfully but lapw1 crashes.
>
>
> ==error=
> ==uplapw1.error
>   1**  Error in Parallel LAPW1
>   2 **  LAPW1 STOPPED at Thu Jun 28 09:20:58 CST 2018
>   3 **  check ERROR FILES!
>   4  'INILPW' - can't open unit:  18
>
>   5  'INILPW' -filename: MnSb2.vspup
>
>   6  'INILPW' -  status: old  form: formatted
>
>   7  'LAPW1' - INILPW aborted unsuccessfully.
> =
>
> output
> *30 begin time is Thu Jun 28 09:20:50 CST 2018*
> * 31 mpirun: Command not found.*
> * 32 setrlimit(): WARNING: Cannot raise stack limit, continuing: Invalid
> argument*
> * 33 LAPW1 - Error*
> * 34 setrlimit(): WARNING: Cannot raise stack limit, continuing: Invalid
> argument*
> * 35 LAPW1 - Error*
> * 36 setrlimit(): WARNING: Cannot raise stack limit, continuing: Invalid
> argument*
> * 37 LAPW1 - Error*
>
> ===
>
> jobscript ==
>
> After the #SBATCH commands and bash script for .machines
>
> the commands for runsp_lapw is given below
>
> 109 wien2k=`runsp_lapw -NI -i 200 -ec 0.1 -cc 0.0001 -p`
> 110 #yhrun -N 1 -p  sz-renwei -n 24 $wien2k
> 111 #srun $wien2k
> 112 mpirun -n 24 -ppn 24 runsp_lapw -NI -i 200 -ec 0.1 -cc 0.0001 -p
> 113 #mpirun -np 24 $wien2k
>
> ==
>
> we tried to run different set of commands for runsp_lapw. All leads to the
> same error as speified in the output
>
> ==
> [renwei@ln3%th2 ~]$ which mpirun
> /usr/local/mpi3/bin/mpirun
> [renwei@ln3%th2 ~]$ whereis mpirun
> mpirun: /opt/mpich/bin/mpirun
> =
>
> Is there somthing I am missing to include in mpirun command for SLURM
> queuing system.
>
> please help to find out where the problem is
>
> thank you
>
> with best regards
>
> venkatesh
>
>
>
>


-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
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Re: [Wien] error in running .machines file

[venkatesh chandragiri]

Dear Wien2k users,

I have forwarded the suggestions given by Prof. Gavin as well as Prof.
Marks to the cluster administrator and now it seems that those earlier
errors was rectified. However, there are still more errors coming out when
I am submitting my job into SLURM based queuing process and still lapw0
runs successfully but lapw1 crashes.


==error=
==uplapw1.error
  1**  Error in Parallel LAPW1
  2 **  LAPW1 STOPPED at Thu Jun 28 09:20:58 CST 2018
  3 **  check ERROR FILES!
  4  'INILPW' - can't open unit:  18

  5  'INILPW' -filename: MnSb2.vspup

  6  'INILPW' -  status: old  form: formatted

  7  'LAPW1' - INILPW aborted unsuccessfully.
=

output
*30 begin time is Thu Jun 28 09:20:50 CST 2018*
* 31 mpirun: Command not found.*
* 32 setrlimit(): WARNING: Cannot raise stack limit, continuing: Invalid
argument*
* 33 LAPW1 - Error*
* 34 setrlimit(): WARNING: Cannot raise stack limit, continuing: Invalid
argument*
* 35 LAPW1 - Error*
* 36 setrlimit(): WARNING: Cannot raise stack limit, continuing: Invalid
argument*
* 37 LAPW1 - Error*

===

jobscript ==

After the #SBATCH commands and bash script for .machines

the commands for runsp_lapw is given below

109 wien2k=`runsp_lapw -NI -i 200 -ec 0.1 -cc 0.0001 -p`
110 #yhrun -N 1 -p  sz-renwei -n 24 $wien2k
111 #srun $wien2k
112 mpirun -n 24 -ppn 24 runsp_lapw -NI -i 200 -ec 0.1 -cc 0.0001 -p
113 #mpirun -np 24 $wien2k

==

we tried to run different set of commands for runsp_lapw. All leads to the
same error as speified in the output

==
[renwei@ln3%th2 ~]$ which mpirun
/usr/local/mpi3/bin/mpirun
[renwei@ln3%th2 ~]$ whereis mpirun
mpirun: /opt/mpich/bin/mpirun
=

Is there somthing I am missing to include in mpirun command for SLURM
queuing system.

please help to find out where the problem is

thank you

with best regards

venkatesh
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Re: [Wien] How to calculate work function

[prasad jayasena]

 
Dear Professor Laurence Marks

Thank you so much for your answer. This discussion was very valuable

Prasad
On Thursday, June 28, 2018, 1:55:22 p.m. CST, Laurence Marks 
 wrote:  
 
 v5,v5c,v5x are at z=0.5. v5 (1st number) is the total potential, v5c is the 
Coulomb and v5x is the exchange. (For a good calculation v5x should be small, 
it will never be zero.)

Whether one should use v5 or v5c is something I have debated with myself. I 
suspect that there are enough uncertainties in the XC used that they are 
equally bad.
On Thu, Jun 28, 2018 at 2:21 PM, prasad jayasena  wrote:

Dear Prof. Gavin Abo
Thank you very much. Yes it worked and I could finish one scf calculation with 
spin polarization.
I have one more question.

I know that, WF= VZERO -FERMI. Since I have given the vacuum along z-direction 
I believe I need z-component of Vzero . I found the values below from scf0 file 
and I am not quite sure which one is the relevant value.
:VZERO:v0,v0c,v0x  -1.73141  -0.86375  -0.86766 v5,v5c,v5x   0.38171   0.39653  
-0.01482
:VZERY:v0,v0c,v0x  -0.49951   0.0  -0.49951 v5,v5c,v5x  -0.49951   0.0  
-0.49951
:VZERX:v0,v0c,v0x  -0.86692  -0.32162  -0.54530 v5,v5c,v5x  -0.91974  -0.41621  
-0.50353

I checked the userguide::VZERO   Gives the total, Coulomb and xc-potential at 
z=0 and z=0.5 (meaningfull only for slabcalculations)a


I think  VZERY and VZERX are not relevant and not meaningful in my case since I 
have the slab in the z direction. But I am  not sure which value is at z=0.5?
I am sorry that I tried userguide and the mailing list to find any description 
on this. But I couldn't.
Thank you for your understanding and for your valuable comments

Prasad





On Wednesday, June 27, 2018, 6:32:22 p.m. CST, Gavin Abo  
wrote:


Regarding the "head: cannot open 'super.inm' for reading: No such file or 
directory", yes, that is most likely because you missing a necessary step.

There should be different methods that you could use to solve that:

1) Since super.inm is automatically created by init_lapw, use the terminal 
command: init_lapw

2) If you use w2web, after clicking "initialize calc." in the menu, create the 
super.inm file by clicking on the button: Prepare input files

Note: Make sure you clicked the "x lstart" button first to create super.inm_st 
before clicking the "Prepare input files" button.

3) Create the case.inm yourself by using the two commands:
 x lstart
 cp super.inm_st super.inm

Regarding the "no super.clmsum(_old) file found", did you run "x dstart" during 
your "x symmetry, copy struct_st, instgen_lapw,etc" steps to create the 
super.clmsum file?

On 6/27/2018 1:36 PM, prasad jayasena wrote:

Dear Prof Gavin Abo
Thank you for your valuable instruction and for your time.
I couldn't get this corrected yet. I am giving all the steps I followed  and 
the recieved error below.
I am doing the calculation in "super" folder only
1. mkdir super2. cd super3. makestruct 
4. cp init.struct super.struct ( MgO structure correctly viewed through 
XCRYSDEN - so  n doubt about up to this step)5. x supercell (1x1x5 supercell 
with 30 bohr vacuum in z direction created)
6 cp super_super.struct super.struct ( structure is correct, viewed through 
xcrysden)7. x nn8. (warning appeared) cp super.struct_nn super.struct9. x nn10. 
x sgroup11. cp super.struct_sgroup super.struct
After this I did the other initilize steps as it is through w2web interface 
x symmetry, copy struct_st, instgen_lapw, etc
When I run SCF calculation now I am getting the following error in STDOUT
head: cannot open 'super.inm' for reading: No such file or directory
head: cannot open 'super.inm' for reading: No such file or directory
no super.clmsum(_old) file found, which is necessary for lapw0 !

>   stop error

I am not sure whether I am following the correct path or if I am missing some 
necessary steps.

Truly I am not sure the correct way to do this. I believe after correct 
supercell I should do initilize the structure and then run the required 
run_lapw or  runsp_lapw with -orb -dm -so options as required.

I appreciate very much if someone can correct me on this. I am really lost
Thank you in advance
Prasad

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-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody else 
has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: 
MURI4D.numis.northwestern.eduPartner of the CFW 100% program for gender equity, 
www.cfw.org/100-percentCo-Editor, Acta Cryst 
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Re: [Wien] How to calculate work function

[Laurence Marks]

 v5,v5c,v5x are at z=0.5. v5 (1st number) is the total potential, v5c is
the Coulomb and v5x is the exchange. (For a good calculation v5x should be
small, it will never be zero.)

Whether one should use v5 or v5c is something I have debated with myself. I
suspect that there are enough uncertainties in the XC used that they are
equally bad.

On Thu, Jun 28, 2018 at 2:21 PM, prasad jayasena 
wrote:

> Dear Prof. Gavin Abo
>
> Thank you very much. Yes it worked and I could finish one scf calculation
> with spin polarization.
>
> I have one more question.
>
> I know that, WF= VZERO -FERMI. Since I have given the vacuum along
> z-direction I believe I need z-component of Vzero . I found the values
> below from scf0 file and I am not quite sure which one is the relevant
> value.
>
> :VZERO:v0,v0c,v0x  -1.73141  -0.86375  -0.86766 v5,v5c,v5x   0.38171
> 0.39653  -0.01482
> :VZERY:v0,v0c,v0x  -0.49951   0.0  -0.49951 v5,v5c,v5x  -0.49951
> 0.0  -0.49951
> :VZERX:v0,v0c,v0x  -0.86692  -0.32162  -0.54530 v5,v5c,v5x  -0.91974
> -0.41621  -0.50353
>
> I checked the userguide:
> :VZERO   Gives the total, Coulomb and xc-potential at z=0 and z=0.5
> (meaningfull only for slab
> calculations)
> a
>
>
> I think  VZERY and VZERX are not relevant and not meaningful in my case
> since I have the slab in the z direction. But I am  not sure which value is
> at z=0.5?
> I am sorry that I tried userguide and the mailing list to find any
> description on this. But I couldn't.
>
> Thank you for your understanding and for your valuable comments
>
>
> Prasad
>
>
>
>
>
> On Wednesday, June 27, 2018, 6:32:22 p.m. CST, Gavin Abo <
> gs...@crimson.ua.edu> wrote:
>
>
> Regarding the "head: cannot open 'super.inm' for reading: No such file or
> directory", yes, that is most likely because you missing a necessary step.
>
> There should be different methods that you could use to solve that:
>
> 1) Since super.inm is automatically created by init_lapw, use the terminal
> command: init_lapw
>
> 2) If you use w2web, after clicking "initialize calc." in the menu, create
> the super.inm file by clicking on the button: Prepare input files
>
> Note: Make sure you clicked the "x lstart" button first to create
> super.inm_st before clicking the "Prepare input files" button.
> 3) Create the case.inm yourself by using the two commands:
>  x lstart
>  cp super.inm_st super.inm
>
> Regarding the "no super.clmsum(_old) file found", did you run "x dstart"
> during your "x symmetry, copy struct_st, instgen_lapw, etc" steps to
> create the super.clmsum file?
> On 6/27/2018 1:36 PM, prasad jayasena wrote:
>
> Dear Prof Gavin Abo
>
> Thank you for your valuable instruction and for your time.
>
> I couldn't get this corrected yet. I am giving all the steps I followed
> and the recieved error below.
>
> I am doing the calculation in "super" folder only
>
> 1. mkdir super
> 2. cd super
> 3. makestruct
> 4. cp init.struct super.struct ( MgO structure correctly viewed through
> XCRYSDEN - so  n doubt about up to this step)
> 5. x supercell (1x1x5 supercell with 30 bohr vacuum in z direction created)
> 6 cp super_super.struct super.struct ( structure is correct, viewed
> through xcrysden)
> 7. x nn
> 8. (warning appeared) cp super.struct_nn super.struct
> 9. x nn
> 10. x sgroup
> 11. cp super.struct_sgroup super.struct
>
> After this I did the other initilize steps as it is through w2web
> interface
> x symmetry, copy struct_st, instgen_lapw, etc
>
> When I run SCF calculation now I am getting the following error in STDOUT
>
> head: cannot open 'super.inm' for reading: No such file or directory
> head: cannot open 'super.inm' for reading: No such file or directory
> no super.clmsum(_old) file found, which is necessary for lapw0 !
>
> >   stop error
>
>
> I am not sure whether I am following the correct path or if I am missing
> some necessary steps.
>
> Truly I am not sure the correct way to do this. I believe after correct
> supercell I should do initilize the structure and then run the required
> run_lapw or  runsp_lapw with -orb -dm -so options as required.
>
> I appreciate very much if someone can correct me on this. I am really lost
>
> Thank you in advance
>
> Prasad
>
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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
> 

Re: [Wien] How to calculate work function

[prasad jayasena]

 Dear Prof. Gavin Abo
Thank you very much. Yes it worked and I could finish one scf calculation with 
spin polarization.
I have one more question.

I know that, WF= VZERO -FERMI. Since I have given the vacuum along z-direction 
I believe I need z-component of Vzero . I found the values below from scf0 file 
and I am not quite sure which one is the relevant value.
:VZERO:v0,v0c,v0x  -1.73141  -0.86375  -0.86766 v5,v5c,v5x   0.38171   0.39653  
-0.01482
:VZERY:v0,v0c,v0x  -0.49951   0.0  -0.49951 v5,v5c,v5x  -0.49951   0.0  
-0.49951
:VZERX:v0,v0c,v0x  -0.86692  -0.32162  -0.54530 v5,v5c,v5x  -0.91974  -0.41621  
-0.50353

I checked the userguide::VZERO   Gives the total, Coulomb and xc-potential at 
z=0 and z=0.5 (meaningfull only for slabcalculations)a


I think  VZERY and VZERX are not relevant and not meaningful in my case since I 
have the slab in the z direction. But I am  not sure which value is at z=0.5? 
I am sorry that I tried userguide and the mailing list to find any description 
on this. But I couldn't.
Thank you for your understanding and for your valuable comments

Prasad





On Wednesday, June 27, 2018, 6:32:22 p.m. CST, Gavin Abo 
 wrote:  
 
  
Regarding the "head: cannot open 'super.inm' for reading: No such file or 
directory", yes, that is most likely because you missing a necessary step.
 
There should be different methods that you could use to solve that:
 
1) Since super.inm is automatically created by init_lapw, use the terminal 
command: init_lapw
 
2) If you use w2web, after clicking "initialize calc." in the menu, create the 
super.inm file by clicking on the button: Prepare input files
 
Note: Make sure you clicked the "x lstart" button first to create super.inm_st 
before clicking the "Prepare input files" button.
 
 3) Create the case.inm yourself by using the two commands:
  x lstart
  cp super.inm_st super.inm
 
Regarding the "no super.clmsum(_old) file found", did you run "x dstart" during 
your "x symmetry, copy struct_st, instgen_lapw, etc" steps to create the 
super.clmsum file?
 
 On 6/27/2018 1:36 PM, prasad jayasena wrote:
  
   Dear Prof Gavin Abo 
  Thank you for your valuable instruction and for your time. 
  I couldn't get this corrected yet. I am giving all the steps I followed  and 
the recieved error below. 
  I am doing the calculation in "super" folder only 
  1. mkdir super 2. cd super 3. makestruct 
  4. cp init.struct super.struct ( MgO structure correctly viewed through 
XCRYSDEN - so  n doubt about up to this step) 5. x supercell (1x1x5 supercell 
with 30 bohr vacuum in z direction created)
  6 cp super_super.struct super.struct ( structure is correct, viewed through 
xcrysden) 7. x nn 8. (warning appeared) cp super.struct_nn super.struct 9. x nn 
10. x sgroup 11. cp super.struct_sgroup super.struct 
  After this I did the other initilize steps as it is through w2web interface 
  x symmetry, copy struct_st, instgen_lapw, etc 
  When I run SCF calculation now I am getting the following error in STDOUT 
  head: cannot open 'super.inm' for reading: No such file or directory
 head: cannot open 'super.inm' for reading: No such file or directory
 no super.clmsum(_old) file found, which is necessary for lapw0 !
 
  >   stop error 
  
  I am not sure whether I am following the correct path or if I am missing some 
necessary steps. 
  
  Truly I am not sure the correct way to do this. I believe after correct 
supercell I should do initilize the structure and then run the required 
run_lapw or  runsp_lapw with -orb -dm -so options as required. 
  
  I appreciate very much if someone can correct me on this. I am really lost 
  Thank you in advance 
  Prasad
 
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[Wien] Xcrysden works for structure view, not for electron density display

[Luc Fruchter]

Dear all,

Xcrysden works fine from the w2web interface (run locally), when viewing 
a structure. So, I think it is correctly installed and configured.


However, it displays "requires X-Windows system ... Calc" when trying to 
use the "Calculate density with Xcrysden" button, or "requires X-Windows 
system ... Render" when I use the "Preview density button".


When I use the "Rhoplot" button, the density is correctly displayed (so 
the density file must be ok).


( I use latest versions for Wien2k and Xcrysden).

Thanks for any help.

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