[Wien] Second user with version 16.1

2017-02-13 Thread delamora 
Dear WIEN2k colleagues,
I tried to install a second user in one computer and with version 16.1 it did 
not work, I changed it to 14.2 and it worked immediately
I tried it in Fedora 22, 24 and 25

Cheers

Pablo
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Re: [Wien] Optic calculation in paralel mode

2017-02-13 Thread Gavin Abo 

In a terminal, enter the command: which optic

It should point to $WIENROOT/optic.  It may be that another program on 
your system also has a program called optic, and you may have your 
system configured to use it instead.


A google of optic.F90 [ http://lmgtfy.com/?q=optic.F90 ] indicates that 
your system might be running optic from an ABINIT package.


On 2/12/2017 10:58 PM, Murat Aycibin wrote:

Dear wien2k user

I am running optic calculation in paralel mode using lastest version 
of Wien2k namely wien2k 16.1 version. do nothing but run paralel mode 
optic calculation gives me error message you can see it below


running OPTIC in parallel mode
[1] 28950
At line 140 of file optic.F90 (unit = 5, file = 'stdin')
Fortran runtime error: End of file
[1]  + Done  ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f 
.lock_$lockfile[$p] ) >> .timeop_$loop
[1] 28970
At line 140 of file optic.F90 (unit = 5, file = 'stdin')
Fortran runtime error: End of file
[1]  + Done  ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f 
.lock_$lockfile[$p] ) >> .timeop_$loop
[1] 28990
At line 140 of file optic.F90 (unit = 5, file = 'stdin')
Fortran runtime error: End of file
[1]  + Done  ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f 
.lock_$lockfile[$p] ) >> .timeop_$loop
[1] 29010
At line 140 of file optic.F90 (unit = 5, file = 'stdin')
Fortran runtime error: End of file
[1]  + Done  ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f 
.lock_$lockfile[$p] ) >> .timeop_$loop
[1] 29030
At line 140 of file optic.F90 (unit = 5, file = 'stdin')
Fortran runtime error: End of file
[1]  + Done  ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f 
.lock_$lockfile[$p] ) >> .timeop_$loop
[1] 29050
At line 140 of file optic.F90 (unit = 5, file = 'stdin')
Fortran runtime error: End of file
[1]  + Done  ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f 
.lock_$lockfile[$p] ) >> .timeop_$loop
[1] 29070
At line 140 of file optic.F90 (unit = 5, file = 'stdin')
Fortran runtime error: End of file
[1]  + Done  ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f 
.lock_$lockfile[$p] ) >> .timeop_$loop
[1] 29090
At line 140 of file optic.F90 (unit = 5, file = 'stdin')
Fortran runtime error: End of file
[1]  + Done  ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f 
.lock_$lockfile[$p] ) >> .timeop_$loop
[1] 29110
At line 140 of file optic.F90 (unit = 5, file = 'stdin')
Fortran runtime error: End of file
[1]  + Done  ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f 
.lock_$lockfile[$p] ) >> .timeop_$loop
[1] 29141
At line 140 of file optic.F90 (unit = 5, file = 'stdin')
Fortran runtime error: End of file
[1]  + Done  ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f 
.lock_$lockfile[$p] ) >> .timeop_$loop
[1] 29161
At line 140 of file optic.F90 (unit = 5, file = 'stdin')
Fortran runtime error: End of file
[1]  + Done  ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f 
.lock_$lockfile[$p] ) >> .timeop_$loop
[1] 29190
At line 140 of file optic.F90 (unit = 5, file = 'stdin')
Fortran runtime error: End of file
[1]  + Done  ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f 
.lock_$lockfile[$p] ) >> .timeop_$loop
[1] 29210
At line 140 of file optic.F90 (unit = 5, file = 'stdin')
Fortran runtime error: End of file
[1]  + Done  ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f 
.lock_$lockfile[$p] ) >> .timeop_$loop
[1] 29230
At line 140 of file optic.F90 (unit = 5, file = 'stdin')
Fortran runtime error: End of file
[1]  + Done  ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f 
.lock_$lockfile[$p] ) >> .timeop_$loop
[1] 29250
At line 140 of file optic.F90 (unit = 5, file = 'stdin')
Fortran runtime error: End of file
[1]  + Done  ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f 
.lock_$lockfile[$p] ) >> .timeop_$loop
**  OPTIC crashed!
0.119u 0.513s 0:15.35 4.0%  0+0k 3344+1608io 9pf+0w
error: command   /home/murat/wien2k/opticpara optic.def   failed

How can ı fix this error any suggestion. thanks for advance
P.S: ı could not come cross with this error message searching through ols e 
mail messages

--
Yrd Doc Dr. Murat Aycibin
Van Yuzuncu Yil Universitesi
Fizik Bolumu
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Re: [Wien] Band gap calculation of C diamond structure

2017-02-13 Thread Abhilash Patra 
Thank you, Dr. Martin Pieper, for your suggestions.

On Mon, Feb 13, 2017 at 3:12 PM, pieper  wrote:

>
> The problem will be in the .struct you started from. You say yourself that
> the structure does not look like diamond in xcrysden. Don't change the
> .struct file in a case directory and restart the scf. The calculation
> relies on consistency of various input files.
>
> The standard advice seems to be:
>
> start a new case in fresh directory,
> generate (preferably from w2web) a new struct file,
> inspect it with xcrysden (there is no meaning in wasting CPU-time for
> scf-cycles on wrong structures),
> proceed with the initialization (check the nearest neighbor distances in
> outputnn to see if you got the units in struct right)
> and start the scf only when everything went ok.
>
> ... and keep fingers crossed
>
>
> ---
> Dr. Martin Pieper
> Karl-Franzens University
> Institute of Physics
> Universitätsplatz 5
> A-8010 Graz
> Austria
> Tel.: +43-(0)316-380-8564
>
>
>
> Am 13.02.2017 09:18, schrieb Abhilash Patra:
>
>> Dear Wien2k users,
>> I am running WIEN2k_14.2 on my  Lenovo workstation with fedora 23. I
>> want to calculate the band gap of C, Si, and Ge with the diamond
>> structure.
>> To generate my struct file I used: No. of Atoms-1, Space group-
>> 227_Fd-3m and a=b=c=3.567 and one carbon atom at (0,0,0). Then set RMT
>> automatically (reduce RMT--0%). Then it set RMT to 1.18. I initiate
>> calculation with all the default values and run SFC as there is no
>> warning in the STDOUT.
>> But when I see the structure in the Xcrysden the figure is not looking
>> like diamond structure. And the band plot shows no gap
>>
>> : GAP: -9.   Ry = -.eV  ( metallic )
>>
>> I have already tried the structure : Atom=1, FCC, a=3.567, one atom at
>> (0,0,0) and other position at (0.25,0.25,0.25). This gives
>> diamond-likee structure but in the STDOUT file it gives some warning
>> like
>>
>> warning: !!! Struct file is not consistent with space group found.
>> Number and name of space group: 227 (F d -3 m) [origin choice 2]
>>
>> and SCF gives error like
>>
>> head: cannot open ‘WIEN2k.inm’ for reading: No such file
>> or directory
>> head: cannot open ‘WIEN2k.inm’ for reading: No such file
>> or directory
>> no WIEN2k.clmsum(_old) file found, which is necessary for lapw0 !
>>
>>   stop error
>>>
>>
>> Please suggest me about the struct file which will give the results
>> for all like LDA, PBE and mGGAfunctionals
>>
>> Thanks
>>
>> --
>>
>> Abhilash Patra
>> Research Scholar(Ph.D.)
>> School of Physical science
>> NISER,BBSR
>> ___
>> 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
>>
> ___
> 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/wi
> e...@zeus.theochem.tuwien.ac.at/index.html
>



-- 
Abhilash Patra
Research Scholar(Ph.D.)
School of Physical science
NISER,BBSR
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Re: [Wien] Band gap calculation of C diamond structure

2017-02-13 Thread pieper 


The problem will be in the .struct you started from. You say yourself 
that the structure does not look like diamond in xcrysden. Don't change 
the .struct file in a case directory and restart the scf. The 
calculation relies on consistency of various input files.


The standard advice seems to be:

start a new case in fresh directory,
generate (preferably from w2web) a new struct file,
inspect it with xcrysden (there is no meaning in wasting CPU-time for 
scf-cycles on wrong structures),
proceed with the initialization (check the nearest neighbor distances in 
outputnn to see if you got the units in struct right)

and start the scf only when everything went ok.

... and keep fingers crossed


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


Am 13.02.2017 09:18, schrieb Abhilash Patra:

Dear Wien2k users,
I am running WIEN2k_14.2 on my  Lenovo workstation with fedora 23. I
want to calculate the band gap of C, Si, and Ge with the diamond
structure.
To generate my struct file I used: No. of Atoms-1, Space group-
227_Fd-3m and a=b=c=3.567 and one carbon atom at (0,0,0). Then set RMT
automatically (reduce RMT--0%). Then it set RMT to 1.18. I initiate
calculation with all the default values and run SFC as there is no
warning in the STDOUT.
But when I see the structure in the Xcrysden the figure is not looking
like diamond structure. And the band plot shows no gap

: GAP: -9.   Ry = -.eV  ( metallic )

I have already tried the structure : Atom=1, FCC, a=3.567, one atom at
(0,0,0) and other position at (0.25,0.25,0.25). This gives
diamond-likee structure but in the STDOUT file it gives some warning
like

warning: !!! Struct file is not consistent with space group found.
Number and name of space group: 227 (F d -3 m) [origin choice 2]

and SCF gives error like

head: cannot open ‘WIEN2k.inm’ for reading: No such file
or directory
head: cannot open ‘WIEN2k.inm’ for reading: No such file
or directory
no WIEN2k.clmsum(_old) file found, which is necessary for lapw0 !


  stop error


Please suggest me about the struct file which will give the results
for all like LDA, PBE and mGGAfunctionals

Thanks

--

Abhilash Patra
Research Scholar(Ph.D.)
School of Physical science
NISER,BBSR
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Re: [Wien] Band gap calculation of C diamond structure

2017-02-13 Thread Abhilash Patra 
Thanks a lot. Now I am getting all the properties.

On Mon, Feb 13, 2017 at 2:51 PM,  wrote:

> Hi,
>
> the position of the atom is not 0 0 0, but 0.125 0.125 0.125
>
> FT
>
> On Monday 2017-02-13 09:18, Abhilash Patra wrote:
>
> Date: Mon, 13 Feb 2017 09:18:37
>> From: Abhilash Patra 
>> Reply-To: A Mailing list for WIEN2k users > at>
>> To: Wien@zeus.theochem.tuwien.ac.at
>> Subject: [Wien] Band gap calculation of C diamond structure
>>
>> Dear Wien2k users,
>> I am running WIEN2k_14.2 on my  Lenovo workstation with fedora 23. I want
>> to
>> calculate the band gap of C, Si, and Ge with the diamond structure.
>> To generate my struct file I used: No. of Atoms-1, Space group- 227_Fd-3m
>> and a=b=c=3.567 and one carbon atom at (0,0,0). Then set RMT automatically
>> (reduce RMT--0%). Then it set RMT to 1.18. I initiate calculation with all
>> the default values and run SFC as there is no warning in the STDOUT.
>> But when I see the structure in the Xcrysden the figure is not looking
>> like
>> diamond structure. And the band plot shows no gap
>>
>> : GAP: -9.   Ry = -.eV  ( metallic )
>>
>>
>> I have already tried the structure : Atom=1, FCC, a=3.567, one atom at
>> (0,0,0) and other position at (0.25,0.25,0.25). This gives diamond-likee
>> structure but in the STDOUT file it gives some warning like
>>
>> warning: !!! Struct file is not consistent with space group found.
>> Number and name of space group: 227 (F d -3 m) [origin choice 2]
>>
>> and SCF gives error like
>> head: cannot open ‘WIEN2k.inm’ for reading: No such file or directory
>> head: cannot open ‘WIEN2k.inm’ for reading: No such file or directory
>> no WIEN2k.clmsum(_old) file found, which is necessary for lapw0 !
>>
>>   stop error
>>>
>>
>> Please suggest me about the struct file which will give the results for
>> all like LDA, PBE and mGGAfunctionals Thanks
>> --
>> Abhilash PatraResearch Scholar(Ph.D.)
>> School of Physical science
>> NISER,BBSR
>>
>>
> ___
> 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
>
>


-- 
Abhilash Patra
Research Scholar(Ph.D.)
School of Physical science
NISER,BBSR
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Re: [Wien] Band gap calculation of C diamond structure

2017-02-13 Thread tran 

Hi,

the position of the atom is not 0 0 0, but 0.125 0.125 0.125

FT

On Monday 2017-02-13 09:18, Abhilash Patra wrote:


Date: Mon, 13 Feb 2017 09:18:37
From: Abhilash Patra 
Reply-To: A Mailing list for WIEN2k users 
To: Wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] Band gap calculation of C diamond structure

Dear Wien2k users,
I am running WIEN2k_14.2 on my  Lenovo workstation with fedora 23. I want to
calculate the band gap of C, Si, and Ge with the diamond structure.
To generate my struct file I used: No. of Atoms-1, Space group- 227_Fd-3m
and a=b=c=3.567 and one carbon atom at (0,0,0). Then set RMT automatically
(reduce RMT--0%). Then it set RMT to 1.18. I initiate calculation with all
the default values and run SFC as there is no warning in the STDOUT.
But when I see the structure in the Xcrysden the figure is not looking like
diamond structure. And the band plot shows no gap 
 
: GAP: -9.   Ry = -.    eV  ( metallic )


I have already tried the structure : Atom=1, FCC, a=3.567, one atom at
(0,0,0) and other position at (0.25,0.25,0.25). This gives diamond-likee
structure but in the STDOUT file it gives some warning like

warning: !!! Struct file is not consistent with space group found.
Number and name of space group: 227 (F d -3 m) [origin choice 2]

and SCF gives error like
head: cannot open ‘WIEN2k.inm’ for reading: No such file or directory
head: cannot open ‘WIEN2k.inm’ for reading: No such file or directory
no WIEN2k.clmsum(_old) file found, which is necessary for lapw0 !


  stop error


Please suggest me about the struct file which will give the results for all 
like LDA, PBE and mGGAfunctionals 
Thanks

--
Abhilash PatraResearch Scholar(Ph.D.)
School of Physical science
NISER,BBSR

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[Wien] Band gap calculation of C diamond structure

2017-02-13 Thread Abhilash Patra 
Dear Wien2k users,
I am running WIEN2k_14.2 on my  Lenovo workstation with fedora 23. I want
to calculate the band gap of C, Si, and Ge with the diamond structure.
To generate my struct file I used: No. of Atoms-1, Space group- 227_Fd-3m
and a=b=c=3.567 and one carbon atom at (0,0,0). Then set RMT automatically
(reduce RMT--0%). Then it set RMT to 1.18. I initiate calculation with all
the default values and run SFC as there is no warning in the STDOUT.
But when I see the structure in the Xcrysden the figure is not looking like
diamond structure. And the band plot shows no gap

: GAP: -9.   Ry = -.eV  ( metallic )


I have already tried the structure : Atom=1, FCC, a=3.567, one atom at
(0,0,0) and other position at (0.25,0.25,0.25). This gives diamond-likee
structure but in the STDOUT file it gives some warning like

warning: !!! Struct file is not consistent with space group found.
Number and name of space group: 227 (F d -3 m) [origin choice 2]

and SCF gives error like

head: cannot open ‘WIEN2k.inm’ for reading: No such file or directory
head: cannot open ‘WIEN2k.inm’ for reading: No such file or directory
no WIEN2k.clmsum(_old) file found, which is necessary for lapw0 !

>   stop error

Please suggest me about the struct file which will give the results
for all like LDA, PBE and mGGAfunctionals

Thanks
-- 
Abhilash Patra
Research Scholar(Ph.D.)
School of Physical science
NISER,BBSR
___
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