Re: [Wien] need your help

2016-05-18 Thread Peter Blaha 
Sending the struct file alone might not help, because how should we know 
"what you want to do" ?


You have to describe your problem, say where you got the "input" to your 
struct file and then attach it to the mail.


PS: Make sure to send everything only as text, no html, as there is a 
size limit on the mailing list.


On 05/18/2016 12:10 PM, sikander Azam wrote:

Dear Sir Peter Blaha
Sir could you help me in this regards, should I send you the struct file
to correct it.
Regards
Sikander

On Wed, May 18, 2016 at 3:09 AM, Peter Blaha
> wrote:

Your sphere radii are much too small (RMT of Mo ??).

This comes because your structure is wrong:  Bohr/angstroem; wrong
positions, coordinates in wrong setting, ...


On 05/18/2016 10:17 AM, sikander Azam wrote:

Dear All
During initialization I got the following problem, please help me in
fixing the following error
WARNING:0.383  Mo  CORE electrons leak out of MT-sphere 
:WARNING: touch .lcore and run scf-cycle with core density
superposition
:WARNING: Or: rerun lstart with lower E-core separation energy

Atomic configuration for atom: Fe  1 Z= 26.00
E-up(Ry)  E-dn(Ry)  Occupancy  q/sphere  core-state
1S-514.095041   -514.094276
  1.00  1.001.  T
2S-60.041560-59.960081  1.00  1.001.  T
2P*-51.735114-51.674398  1.00  1.001.  T
2P-50.818455-50.755970  2.00  2.001.  T
3S  -6.75-6.610350  1.00  1.000.9952  F
3P*-4.383762-4.196663  1.00  1.000.9878  F
3P  -4.271030-4.084851  2.00  2.000.9868  F
3D*-0.475683-0.307332  2.00  2.000.8516  F
3D  -0.464949-0.297118  2.50  0.000.8615  F
4S  -0.376342-0.307758  1.00  0.500.1424  F

Atomic configuration for atom: V  1  Z= 23.00
E-up(Ry)  E-dn(Ry)  Occupancy  q/sphere  core-state
1S-394.216765   -394.217031
  1.00  1.001.  T
2S-44.285602-44.261618  1.00  1.000.9986  T
2P*-37.319651-37.301507  1.00  1.000.9987  T
2P-36.798079-36.779499  2.00  2.000.9986  T
3S  -5.189787-5.120433  1.00  1.000.4336  F
3P*-3.305536-3.237169  1.00  1.000.3895  F
3P  -3.244369-3.176159  2.00  2.000.3815  F
3D*-0.407710-0.348553  2.00  1.000.2644  F
4S  -0.353341-0.336743  1.00  1.000.0260  F

:WARNING:0.011  VCORE electrons leak out of MT-sphere 
:WARNING: touch .lcore and run scf-cycle with core density
superposition
:WARNING: Or: rerun lstart with lower E-core separation energy

Atomic configuration for atom: O  1  Z=  8.00
E-up(Ry)  E-dn(Ry)  Occupancy  q/sphere  core-state
1S-37.835755-37.745366  1.00  1.001.  T
2S  -1.852847-1.614226  1.00  1.000.7452  F
2P*-0.752776-0.529460  1.00  1.000.6599  F
2P  -0.74-0.526947  2.00  0.000.6835  F
LSTART ENDS
0.982u 0.021s 0:05.60 17.8%0+0k 8+4656io 0pf+0w
WARNING:  0.383 Mo  CORE electrons leak out of MT-sphere 
WARNING:  0.011 VCORE electrons leak out of MT-sphere 
WARNING:  0.011 VCORE electrons leak out of MT-sphere 
check 4323271.outputst how much core charge leaks out
if you continue, file .lcore will be created and the
scf-cycle
will be run with core-density superposition
alternatively you can rerun lstart with a smaller ECORE
Thanks in advance
Regards
Azam


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--

   P.Blaha
--
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Phone: +43-1-58801-165300 
  FAX: +43-1-58801-165982 
Email: bl...@theochem.tuwien.ac.at
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--

Re: [Wien] need your help

2016-05-18 Thread sikander Azam 
Dear Sir Peter Blaha
Sir could you help me in this regards, should I send you the struct file to
correct it.
Regards
Sikander

On Wed, May 18, 2016 at 3:09 AM, Peter Blaha 
wrote:

> Your sphere radii are much too small (RMT of Mo ??).
>
> This comes because your structure is wrong:  Bohr/angstroem; wrong
> positions, coordinates in wrong setting, ...
>
>
> On 05/18/2016 10:17 AM, sikander Azam wrote:
>
>> Dear All
>> During initialization I got the following problem, please help me in
>> fixing the following error
>> WARNING:0.383  Mo  CORE electrons leak out of MT-sphere 
>> :WARNING: touch .lcore and run scf-cycle with core density superposition
>> :WARNING: Or: rerun lstart with lower E-core separation energy
>>
>> Atomic configuration for atom: Fe  1 Z= 26.00
>>E-up(Ry)  E-dn(Ry)  Occupancy  q/sphere  core-state
>>1S-514.095041  -514.094276  1.00  1.001.  T
>>2S-60.041560-59.960081  1.00  1.001.  T
>>2P*-51.735114-51.674398  1.00  1.001.  T
>>2P-50.818455-50.755970  2.00  2.001.  T
>>3S  -6.75-6.610350  1.00  1.000.9952  F
>>3P*-4.383762-4.196663  1.00  1.000.9878  F
>>3P  -4.271030-4.084851  2.00  2.000.9868  F
>>3D*-0.475683-0.307332  2.00  2.000.8516  F
>>3D  -0.464949-0.297118  2.50  0.000.8615  F
>>4S  -0.376342-0.307758  1.00  0.500.1424  F
>>
>> Atomic configuration for atom: V  1  Z= 23.00
>>E-up(Ry)  E-dn(Ry)  Occupancy  q/sphere  core-state
>>1S-394.216765  -394.217031  1.00  1.001.  T
>>2S-44.285602-44.261618  1.00  1.000.9986  T
>>2P*-37.319651-37.301507  1.00  1.000.9987  T
>>2P-36.798079-36.779499  2.00  2.000.9986  T
>>3S  -5.189787-5.120433  1.00  1.000.4336  F
>>3P*-3.305536-3.237169  1.00  1.000.3895  F
>>3P  -3.244369-3.176159  2.00  2.000.3815  F
>>3D*-0.407710-0.348553  2.00  1.000.2644  F
>>4S  -0.353341-0.336743  1.00  1.000.0260  F
>>
>> :WARNING:0.011  VCORE electrons leak out of MT-sphere 
>> :WARNING: touch .lcore and run scf-cycle with core density superposition
>> :WARNING: Or: rerun lstart with lower E-core separation energy
>>
>> Atomic configuration for atom: O  1  Z=  8.00
>>E-up(Ry)  E-dn(Ry)  Occupancy  q/sphere  core-state
>>1S-37.835755-37.745366  1.00  1.001.  T
>>2S  -1.852847-1.614226  1.00  1.000.7452  F
>>2P*-0.752776-0.529460  1.00  1.000.6599  F
>>2P  -0.74-0.526947  2.00  0.000.6835  F
>> LSTART ENDS
>> 0.982u 0.021s 0:05.60 17.8%0+0k 8+4656io 0pf+0w
>> WARNING:  0.383 Mo  CORE electrons leak out of MT-sphere 
>> WARNING:  0.011 VCORE electrons leak out of MT-sphere 
>> WARNING:  0.011 VCORE electrons leak out of MT-sphere 
>>check 4323271.outputst how much core charge leaks out
>>if you continue, file .lcore will be created and the scf-cycle
>>will be run with core-density superposition
>>alternatively you can rerun lstart with a smaller ECORE
>> Thanks in advance
>> Regards
>> Azam
>>
>>
>> ___
>> 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
>>
>>
> --
>
>   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
> --
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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>
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Re: [Wien] need your help

2016-05-18 Thread Peter Blaha 

Your sphere radii are much too small (RMT of Mo ??).

This comes because your structure is wrong:  Bohr/angstroem; wrong 
positions, coordinates in wrong setting, ...


On 05/18/2016 10:17 AM, sikander Azam wrote:

Dear All
During initialization I got the following problem, please help me in
fixing the following error
WARNING:0.383  Mo  CORE electrons leak out of MT-sphere 
:WARNING: touch .lcore and run scf-cycle with core density superposition
:WARNING: Or: rerun lstart with lower E-core separation energy

Atomic configuration for atom: Fe  1 Z= 26.00
   E-up(Ry)  E-dn(Ry)  Occupancy  q/sphere  core-state
   1S-514.095041  -514.094276  1.00  1.001.  T
   2S-60.041560-59.960081  1.00  1.001.  T
   2P*-51.735114-51.674398  1.00  1.001.  T
   2P-50.818455-50.755970  2.00  2.001.  T
   3S  -6.75-6.610350  1.00  1.000.9952  F
   3P*-4.383762-4.196663  1.00  1.000.9878  F
   3P  -4.271030-4.084851  2.00  2.000.9868  F
   3D*-0.475683-0.307332  2.00  2.000.8516  F
   3D  -0.464949-0.297118  2.50  0.000.8615  F
   4S  -0.376342-0.307758  1.00  0.500.1424  F

Atomic configuration for atom: V  1  Z= 23.00
   E-up(Ry)  E-dn(Ry)  Occupancy  q/sphere  core-state
   1S-394.216765  -394.217031  1.00  1.001.  T
   2S-44.285602-44.261618  1.00  1.000.9986  T
   2P*-37.319651-37.301507  1.00  1.000.9987  T
   2P-36.798079-36.779499  2.00  2.000.9986  T
   3S  -5.189787-5.120433  1.00  1.000.4336  F
   3P*-3.305536-3.237169  1.00  1.000.3895  F
   3P  -3.244369-3.176159  2.00  2.000.3815  F
   3D*-0.407710-0.348553  2.00  1.000.2644  F
   4S  -0.353341-0.336743  1.00  1.000.0260  F

:WARNING:0.011  VCORE electrons leak out of MT-sphere 
:WARNING: touch .lcore and run scf-cycle with core density superposition
:WARNING: Or: rerun lstart with lower E-core separation energy

Atomic configuration for atom: O  1  Z=  8.00
   E-up(Ry)  E-dn(Ry)  Occupancy  q/sphere  core-state
   1S-37.835755-37.745366  1.00  1.001.  T
   2S  -1.852847-1.614226  1.00  1.000.7452  F
   2P*-0.752776-0.529460  1.00  1.000.6599  F
   2P  -0.74-0.526947  2.00  0.000.6835  F
LSTART ENDS
0.982u 0.021s 0:05.60 17.8%0+0k 8+4656io 0pf+0w
WARNING:  0.383 Mo  CORE electrons leak out of MT-sphere 
WARNING:  0.011 VCORE electrons leak out of MT-sphere 
WARNING:  0.011 VCORE electrons leak out of MT-sphere 
   check 4323271.outputst how much core charge leaks out
   if you continue, file .lcore will be created and the scf-cycle
   will be run with core-density superposition
   alternatively you can rerun lstart with a smaller ECORE
Thanks in advance
Regards
Azam


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--

  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] Need your help

2016-04-02 Thread sikander Azam 
Resp Gavin abin
Thanks a lot sir.
Regards
Sikander
On 2 Apr 2016 05:49, "Gavin Abo"  wrote:

> Clicked on the Google Preview button at
>
> http://store.elsevier.com/Nonlinear-Optics/Robert-Boyd/isbn-9780123694706/
>
> In the preview for the book titled "Nonlinear Optics, 3rd Edition" by R.
> Boyd, the TABLE 1.5.2 caption has:
>
> *Form of the second-order susceptibility tensor for each of the 32 crystal
> classes.*
>
> This table might give the answers that you are looking for.
>
> On 3/30/2016 2:02 AM, sikander Azam wrote:
>
> Dear all
> I am calculating the nonlinear susceptibility tensor, please could some
> one tell me that what are the nonzero independent components for
> Triclinic 
> Monoclinic 
> Orthorhombic 
> Tetragonal 
> Trigonal 
> Hexagonal 
> Regards
> Azam
>
>
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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
>
>
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Re: [Wien] Need your help

2016-04-01 Thread Gavin Abo 

Clicked on the Google Preview button at

http://store.elsevier.com/Nonlinear-Optics/Robert-Boyd/isbn-9780123694706/

In the preview for the book titled "Nonlinear Optics, 3rd Edition" by R. 
Boyd, the TABLE 1.5.2 caption has:


/Form of the second-order susceptibility tensor for each of the 32 
crystal classes./


This table might give the answers that you are looking for.

On 3/30/2016 2:02 AM, sikander Azam wrote:

Dear all
I am calculating the nonlinear susceptibility tensor, please could 
some one tell me that what are the nonzero independent components for

Triclinic 
Monoclinic 
Orthorhombic 
Tetragonal 
Trigonal 
Hexagonal 
Regards
Azam
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Re: [Wien] need your help

2015-10-26 Thread Gavin Abo 
Wrong input [ 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11451.html 
] can include a bad struct file.


On 10/26/2015 2:14 AM, sikander Azam wrote:

Dear
Yesterday the problem with the run -in1new 1 has been solved but now I 
am facing this problem,


Error in LAPW2 'FERMI' - EFERMI OUT OF ENERGY RANGE 'FERMI' - STOP IN 
EFI 'FERMI' - ENERGY OF LOWER BOUND : -1.27904 'FERMI' - NUMBER OF 
STATES AT THE LOWER BOUND : 0.0 'FERMI' - ENERGY OF UPPER BOUND : 
1.87113 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 18.0 
'FERMI' - ADD 18.0 'FERMI' - SOS 
0.....0001.....750 'FERMI' - NOS 
**

please help me in this regard.
Regards
SIkander

On Sun, Oct 25, 2015 at 10:58 AM, sikander Azam 
> wrote:


Dear Sir Gavin Abo
Thanks sir for your help.
Regards
Sikander

On Sun, Oct 25, 2015 at 6:55 PM, Gavin Abo > wrote:

Search the mailing list archive [
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/ ].

When E-bottom and E-top are both -200, that typically
indicates that something is likely wrong with the struct file
[

http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10860.html
].


On 10/25/2015 11:34 AM, sikander Azam wrote:

Dear All
Please help me in fixing the following error
** Error in Parallel LAPW1 ** LAPW1 STOPPED at Sun Oct 25
18:30:40 CET 2015 ** check ERROR FILES! Error in LAPW1
'SELECT' - no energy limits found for atom 1 L= 0 'SELECT' -
E-bottom -200.0 E-top -200.0 Error in LAPW1 'SELECT'
- no energy limits found for atom 1 L= 0 'SELECT' - E-bottom
-200.0 E-top -200.0 Error in LAPW1 'SELECT' - no
energy limits found for atom 1 L= 0 'SELECT' - E-bottom
-200.0 E-top -200.0 Error in LAPW1 'SELECT' - no
energy limits found for atom 1 L= 0 'SELECT' - E-bottom
-200.0 E-top -200.0
Regards
SIkander


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Re: [Wien] need your help

2015-10-26 Thread sikander Azam 
Dear
Yesterday the problem with the run -in1new 1 has been solved but now I am
facing this problem,

Error in LAPW2 'FERMI' - EFERMI OUT OF ENERGY RANGE 'FERMI' - STOP IN EFI
'FERMI' - ENERGY OF LOWER BOUND : -1.27904 'FERMI' - NUMBER OF STATES AT
THE LOWER BOUND : 0.0 'FERMI' - ENERGY OF UPPER BOUND : 1.87113 'FERMI'
- NUMBER OF STATES AT THE UPPER BOUND : 18.0 'FERMI' - ADD 18.0
'FERMI' - SOS 0.....0001.....750 'FERMI' -
NOS **
please help me in this regard.
Regards
SIkander

On Sun, Oct 25, 2015 at 10:58 AM, sikander Azam  wrote:

> Dear Sir Gavin Abo
> Thanks sir for your help.
> Regards
> Sikander
>
> On Sun, Oct 25, 2015 at 6:55 PM, Gavin Abo  wrote:
>
>> Search the mailing list archive [
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/ ].
>>
>> When E-bottom and E-top are both -200, that typically indicates that
>> something is likely wrong with the struct file [
>> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10860.html
>> ].
>>
>>
>> On 10/25/2015 11:34 AM, sikander Azam wrote:
>>
>> Dear All
>> Please help me in fixing the following error
>> ** Error in Parallel LAPW1 ** LAPW1 STOPPED at Sun Oct 25 18:30:40 CET
>> 2015 ** check ERROR FILES! Error in LAPW1 'SELECT' - no energy limits found
>> for atom 1 L= 0 'SELECT' - E-bottom -200.0 E-top -200.0 Error in
>> LAPW1 'SELECT' - no energy limits found for atom 1 L= 0 'SELECT' - E-bottom
>> -200.0 E-top -200.0 Error in LAPW1 'SELECT' - no energy limits
>> found for atom 1 L= 0 'SELECT' - E-bottom -200.0 E-top -200.0 Error
>> in LAPW1 'SELECT' - no energy limits found for atom 1 L= 0 'SELECT' -
>> E-bottom -200.0 E-top -200.0
>> Regards
>> SIkander
>>
>>
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>> Wien mailing list
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>>
>>
>
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Re: [Wien] need your help

2015-10-25 Thread Gavin Abo 
Search the mailing list archive [ 
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/ ].


When E-bottom and E-top are both -200, that typically indicates that 
something is likely wrong with the struct file [ 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10860.html 
].


On 10/25/2015 11:34 AM, sikander Azam wrote:

Dear All
Please help me in fixing the following error
** Error in Parallel LAPW1 ** LAPW1 STOPPED at Sun Oct 25 18:30:40 CET 
2015 ** check ERROR FILES! Error in LAPW1 'SELECT' - no energy limits 
found for atom 1 L= 0 'SELECT' - E-bottom -200.0 E-top -200.0 
Error in LAPW1 'SELECT' - no energy limits found for atom 1 L= 0 
'SELECT' - E-bottom -200.0 E-top -200.0 Error in LAPW1 
'SELECT' - no energy limits found for atom 1 L= 0 'SELECT' - E-bottom 
-200.0 E-top -200.0 Error in LAPW1 'SELECT' - no energy limits 
found for atom 1 L= 0 'SELECT' - E-bottom -200.0 E-top -200.0

Regards
SIkander
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Re: [Wien] need your help

2015-10-25 Thread sikander Azam 
Dear Sir Gavin Abo
Thanks sir for your help.
Regards
Sikander

On Sun, Oct 25, 2015 at 6:55 PM, Gavin Abo  wrote:

> Search the mailing list archive [
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/ ].
>
> When E-bottom and E-top are both -200, that typically indicates that
> something is likely wrong with the struct file [
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10860.html
> ].
>
>
> On 10/25/2015 11:34 AM, sikander Azam wrote:
>
> Dear All
> Please help me in fixing the following error
> ** Error in Parallel LAPW1 ** LAPW1 STOPPED at Sun Oct 25 18:30:40 CET
> 2015 ** check ERROR FILES! Error in LAPW1 'SELECT' - no energy limits found
> for atom 1 L= 0 'SELECT' - E-bottom -200.0 E-top -200.0 Error in
> LAPW1 'SELECT' - no energy limits found for atom 1 L= 0 'SELECT' - E-bottom
> -200.0 E-top -200.0 Error in LAPW1 'SELECT' - no energy limits
> found for atom 1 L= 0 'SELECT' - E-bottom -200.0 E-top -200.0 Error
> in LAPW1 'SELECT' - no energy limits found for atom 1 L= 0 'SELECT' -
> E-bottom -200.0 E-top -200.0
> Regards
> SIkander
>
>
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Re: [Wien] Need your help

2015-10-21 Thread Gavin Abo 
Did you check the error files (cat *.error) [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12460.html 
]?  Is your case.inorb and case.indm(c) files okay [ 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10408.html 
]?


On 10/21/2015 4:27 AM, sikander Azam wrote:

Dear All
I am doing calculation.. using GGA+U and getting the following problem
"Error in Vorb"
please help me in this regards.
Thanks in advance.
regards
SIkander

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Re: [Wien] Need your help

2015-10-21 Thread sikander Azam 
Dear Sir (Gavin Abo)
Yes sir all the files are correct, but i don't know what's the reason. But
I will check it again.
Regards
SIkander

On Wed, Oct 21, 2015 at 5:57 AM, Gavin Abo  wrote:

> Did you check the error files (cat *.error) [
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12460.html
> ]?  Is your case.inorb and case.indm(c) files okay [
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10408.html
> ]?
>
>
> On 10/21/2015 4:27 AM, sikander Azam wrote:
>
>> Dear All
>> I am doing calculation.. using GGA+U and getting the following problem
>> "Error in Vorb"
>> please help me in this regards.
>> Thanks in advance.
>> regards
>> SIkander
>>
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Re: [Wien] Need your help please

2015-09-21 Thread Fecher, Gerhard 
The assumption that a apple is not a sphere

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: wien-boun...@zeus.theochem.tuwien.ac.at 
[wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von sikander Azam 
[sikander.physi...@gmail.com]
Gesendet: Montag, 21. September 2015 13:40
An: A Mailing list for WIEN2k users
Betreff: [Wien] Need your help please

Dear All
What is no shape approximation?
Regards
SIkander
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Re: [Wien] need your help please

2015-09-16 Thread pieper 

Hello Sikander,

you might want to read some introductionary chapter of your favorite 
book on statistical physics or on thermodynamics ... My first try at a 
short answer would be: Calculate microscopic properties from a proper 
Hamiltonian and density matrix for the system. Calculate macroscopic 
properties from ensemble averages of these.


I hope this does not add to your confusion,

Martin


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


Am 15.09.2015 10:20, schrieb sikander Azam:

Resp. all
I am confused a bit that the Properties like, Electronic structure,
optical and thermoelectric properties are microscopic or macroscopic
properties.
Regards
SIkander
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Re: [Wien] Need your help

2015-09-14 Thread Laurence Marks 
99% certain that you have an error in your lattice parameters, confusing
Angstroms and Atomic Units. You probably have RMTs of about 1.2 because you
used 4.0 au for the lattice parameter.

On Mon, Sep 14, 2015 at 7:40 AM, sikander Azam 
wrote:

> Dear All
> I am doing initialization but I got the following problem, please help me
> in this regard.
> Sikander
>
> :WARNING: 2.424  Au   CORE electrons leak out of MT-sphere 
> :WARNING: touch .lcore and run scf-cycle with core density
> superposition
> :WARNING: Or: rerun lstart with lower E-core separation energy
>
> :WARNING: 2.424  Au   CORE electrons leak out of MT-sphere 
> :WARNING: touch .lcore and run scf-cycle with core density
> superposition
> :WARNING: Or: rerun lstart with lower E-core separation energy
>
> :WARNING: 2.424  Au   CORE electrons leak out of MT-sphere 
> :WARNING: touch .lcore and run scf-cycle with core density
> superposition
> :WARNING: Or: rerun lstart with lower E-core separation energy
>
> :WARNING: 1.239  Ag   CORE electrons leak out of MT-sphere 
> :WARNING: touch .lcore and run scf-cycle with core density
> superposition
> :WARNING: Or: rerun lstart with lower E-core separation energy
>
> :WARNING: 1.239  Ag   CORE electrons leak out of MT-sphere 
> :WARNING: touch .lcore and run scf-cycle with core density
> superposition
> :WARNING: Or: rerun lstart with lower E-core separation energy
> LSTART ENDS
> 1.399u 0.062s 0:06.52 22.2% 0+0k 2144+3168io 10pf+0w
> WARNING:   2.424 Au   CORE electrons leak out of MT-sphere 
> WARNING:   2.424 Au   CORE electrons leak out of MT-sphere 
> WARNING:   2.424 Au   CORE electrons leak out of MT-sphere 
> WARNING:   1.239 Ag   CORE electrons leak out of MT-sphere 
> WARNING:   1.239 Ag   CORE electrons leak out of MT-sphere 
>check case.outputst how much core charge leaks out
>
>


-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: 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
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Re: [Wien] need your help please

2015-09-10 Thread sikander Azam 
Resp. Prof. Víctor Luaña
Thanks sir for your reply, but sir experimentally silcon dioxide has 8.0 eV
band gap, but when I doped Nitrogen at Oxygen site then I get metallic
nature. This is the confusion.
Regards
sikander

On Thu, Sep 10, 2015 at 3:24 AM, Víctor Luaña <
vic...@fluor.quimica.uniovi.es> wrote:

> On Thu, Sep 10, 2015 at 03:07:41AM -0700, sikander Azam wrote:
> > Dear user
> > I am doing calculations on silicon dioxide, but When I make the
> supercell,
> > and replace Oxygen by Nitrogen. This give me metalic nature,
> >  Please help me in this regards
>
> Sikander,
>
> Silicon nitride, Si3N4, exists in nature as a ceramic and very hard
> material. The description in your e-mail does not corresponds to this
> compound. Try to revise your ideas on chemistry. The cif of Si3N4 can
> be found in the "Crystallography Open Database"
>
> 
>
> Regards,
>  Dr. Víctor Luaña
> --
>  .  ."In science a person can be convinced by a good argument.
> / `' \   That is almost impossible in politics or religion"
>/(o)(o)\  (Adapted from Carl Sagan)
>   /`. \/ .'\  "Lo mediocre es peor que lo bueno, pero también es peor
>  /   '`'`   \ que lo malo, porque la mediocridad no es un grado, es una
>  |  \'`'`/  | actitud" -- Jorge Wasenberg, 2015
>  |  |'`'`|  | (Mediocre is worse than good, but it is also worse than
>   \/`'`'`'\/  bad, because mediocrity is not a grade, it is an attitude)
> ===(((==)))==+=
> ! Dr.Víctor Luaña, in silico chemist & prof. !"I have two kinds of
> problems,
> ! Departamento de Química Física y Analítica ! the urgent and the
> important.
> ! Universidad de Oviedo, 33006-Oviedo, Spain ! The urgent are not
> important,
> ! e-mail:   vic...@fluor.quimica.uniovi.es   ! and the important are never
> ! phone: +34-985-103491  fax: +34-985-103125 ! urgent.
> ++(Dwight D.
> Eisenhower)
>  GroupPage : http://azufre.quimica.uniovi.es/
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Re: [Wien] need your help please

2015-09-10 Thread Víctor Luaña Cabal 
On Thu, Sep 10, 2015 at 03:48:01AM -0700, sikander Azam wrote:
> Resp. Prof. Víctor Luaña
> Thanks sir for your reply, but sir experimentally silcon dioxide has 8.0 eV
> band gap, but when I doped Nitrogen at Oxygen site then I get metallic
> nature. This is the confusion.

Sikander,

Then you are trying to simulate a N:SiO2 system.

You must explore the concentration of the N impurity in your SiO2 host
and how to model the charge compensation of replacing the original O(-2)
center by a N(-3) one. SiO2 is basically an ionic system, after all. No
doping at small concentrations will transform that.

Good luck,
  Víctor
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Re: [Wien] need your help please

2015-09-10 Thread Víctor Luaña Cabal 
On Thu, Sep 10, 2015 at 03:07:41AM -0700, sikander Azam wrote:
> Dear user
> I am doing calculations on silicon dioxide, but When I make the supercell,
> and replace Oxygen by Nitrogen. This give me metalic nature,
>  Please help me in this regards

Sikander,

Silicon nitride, Si3N4, exists in nature as a ceramic and very hard
material. The description in your e-mail does not corresponds to this
compound. Try to revise your ideas on chemistry. The cif of Si3N4 can
be found in the "Crystallography Open Database"



Regards,
 Dr. Víctor Luaña
--
 .  ."In science a person can be convinced by a good argument.
/ `' \   That is almost impossible in politics or religion"
   /(o)(o)\  (Adapted from Carl Sagan)
  /`. \/ .'\  "Lo mediocre es peor que lo bueno, pero también es peor
 /   '`'`   \ que lo malo, porque la mediocridad no es un grado, es una
 |  \'`'`/  | actitud" -- Jorge Wasenberg, 2015
 |  |'`'`|  | (Mediocre is worse than good, but it is also worse than
  \/`'`'`'\/  bad, because mediocrity is not a grade, it is an attitude)
===(((==)))==+=
! Dr.Víctor Luaña, in silico chemist & prof. !"I have two kinds of problems,
! Departamento de Química Física y Analítica ! the urgent and the important.
! Universidad de Oviedo, 33006-Oviedo, Spain ! The urgent are not important,
! e-mail:   vic...@fluor.quimica.uniovi.es   ! and the important are never
! phone: +34-985-103491  fax: +34-985-103125 ! urgent.
++(Dwight D. Eisenhower)
 GroupPage : http://azufre.quimica.uniovi.es/ 
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Re: [Wien] Need your help

2015-09-09 Thread Aftab Khan 
kindly tell how i would get master in wien 2kif you have any simple way to tell 


 On Thursday, August 13, 2015 4:46 PM, sikander Azam 
 wrote:
   

 Resp Sir Laurence MarksThank sir for the reply.Regardssikander
On Thu, Aug 13, 2015 at 4:42 AM, Laurence Marks  
wrote:

Ti is 4+ (valence), Ni is 2+. Unless you add oxygen vacancies it will always be 
metallic (degenerate semiconductor). There is nothing wrong!---
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-GyorgiOn Aug 13, 2015 06:36, "sikander Azam" 
 wrote:

Resp. AllI am doing calculations on TiO2, I made the super cell and doped Ni. I 
used GGA+U but when the calculations finished this give me the metallic nature, 
but using the GGA+U on TiO2 I got the almost 3.0 eV band.Please help me in this 
regardssikander

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Re: [Wien] Need your help

2015-08-13 Thread sikander Azam 
Resp Sir Laurence Marks
Thank sir for the reply.
*Regards*
*sikander*

On Thu, Aug 13, 2015 at 4:42 AM, Laurence Marks l-ma...@northwestern.edu
wrote:

 Ti is 4+ (valence), Ni is 2+. Unless you add oxygen vacancies it will
 always be metallic (degenerate semiconductor). There is nothing wrong!

 ---
 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 Aug 13, 2015 06:36, sikander Azam sikander.physi...@gmail.com
 wrote:

 Resp. All
 I am doing calculations on TiO2, I made the super cell and doped Ni. I
 used GGA+U but when the calculations finished this give me the metallic
 nature, but using the GGA+U on TiO2 I got the almost 3.0 eV band.
 Please help me in this regards
 sikander


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Re: [Wien] Need your help

2015-08-13 Thread Laurence Marks 
Ti is 4+ (valence), Ni is 2+. Unless you add oxygen vacancies it will
always be metallic (degenerate semiconductor). There is nothing wrong!

---
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 Aug 13, 2015 06:36, sikander Azam sikander.physi...@gmail.com wrote:

 Resp. All
 I am doing calculations on TiO2, I made the super cell and doped Ni. I
 used GGA+U but when the calculations finished this give me the metallic
 nature, but using the GGA+U on TiO2 I got the almost 3.0 eV band.
 Please help me in this regards
 sikander

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Re: [Wien] need your help

2015-08-04 Thread Xavier Rocquefelte 
You must also read this document produced by Stefaan Cottenier. 

http://www.wien2k.at/reg_user/textbooks/DFT_and_LAPW-2_cottenier.pdf

In particular p43 and the following pages. 
Regards
Xavier

sikander Azam sikander.physi...@gmail.com a écrit :

 Dear all
 When we plot the band structure so what the brillion zone symmetry shows
 i.e. lets suppose Gamma point (0 0 0) what this zero shows, these are u v w
 or h k l or x y z.
 regards
 sikander
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Re: [Wien] need your help

2015-08-04 Thread Xavier Rocquefelte 
Dear Azam
Many excellent books could help you to understand how a band structure works. 
I recommend you to look at the following web sites: 

http://www.chem.uci.edu/~lawm/Hoffmann.pdf

http://www.chemeddl.org/alfresco/service/api/node/content/workspace/SpacesStore/addbf469-059f-44ff-beb5-3417c58ee56d/QBAND11.pdf?guest=true

Just a brief answer, but you must read about band structure before doing WIEN2k 
calculations to my point of view. Indeed this periodic code is based on k 
points. So ... the Gamma point is the center of the Brillouin zone which is in 
the reciprocal space, i.e. the space defined by the wave-vectors (k points). It 
allows to define Bloch functions which are a product of a molecular orbital 
(defined in the unit cell) and a periodic function (dependent on the k point). 

The Gamma point is defined by three numbers (0 0 0), meaning kx = 0, ky = 0 and 
kz = 0. Indeed, the reciprocal space has three dimension as the real space. In 
the case of a cubic symmetry (or orthorhombic) a* = 2.pi / a, b* = 2.pi /b and 
c* = 2.pi /c. I will not do all the teaching of the band structure theory but 
you can find all these details in books and websites. 

Good luck 
Xavier

sikander Azam sikander.physi...@gmail.com a écrit :

 Dear all
 When we plot the band structure so what the brillion zone symmetry shows
 i.e. lets suppose Gamma point (0 0 0) what this zero shows, these are u v w
 or h k l or x y z.
 regards
 sikander
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Re: [Wien] need your help

2015-08-04 Thread sikander Azam 
Resp prof
Thanks sir a lot.
Regards
Sikander
On 4 Aug 2015 10:58, Xavier Rocquefelte 
xavier.rocquefe...@univ-rennes1.fr wrote:

 You must also read this document produced by Stefaan Cottenier.

 http://www.wien2k.at/reg_user/textbooks/DFT_and_LAPW-2_cottenier.pdf

 In particular p43 and the following pages.
 Regards
 Xavier


 sikander Azam sikander.physi...@gmail.com a écrit :

  Dear all
  When we plot the band structure so what the brillion zone symmetry shows
  i.e. lets suppose Gamma point (0 0 0) what this zero shows, these are u
 v w
  or h k l or x y z.
  regards
  sikander
 

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Re: [Wien] Need your help

2015-07-10 Thread Gavin Abo 
You can read on the WIEN2k-FAQ: QTL-B page (link in the post at 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09989.html 
) about what it means to have an E-top -200.0 (like in your error 
message).


In order to diagnosis why it could not find E-TOP, you should look at 
files like case.struct, case.in1, and case.scf1 as described in the 
WIEN2k usersguide [ 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11677.html 
] and on the WIEN2k-FAQ: The SCF cycle fails after a few iterations 
page [ http://www.wien2k.at/reg_user/faq/scf.html ].


On 7/10/2015 10:19 AM, sikander Azam wrote:

Dear All
please help me how to solve this problem
**  Error in Parallel LAPW1
**  LAPW1 STOPPED at Fri Jul 10 18:16:53 CEST 2015
**  check ERROR FILES!
Error in LAPW1
 'SELECT' - no energy limits found for atom  12  L= 2
 'SELECT' - E-bottom   -3.02345   E-top -200.0
Error in LAPW1
 'SELECT' - no energy limits found for atom  12  L= 2
 'SELECT' - E-bottom   -3.02345   E-top -200.0
Error in LAPW1
 'SELECT' - no energy limits found for atom  12  L= 2
 'SELECT' - E-bottom   -3.02345   E-top -200.0
Error in LAPW1
 'SELECT' - no energy limits found for atom  12  L= 2
 'SELECT' - E-bottom   -3.02345   E-top -200.0
Error in LAPW1
 'SELECT' - no energy limits found for atom  12  L= 2
 'SELECT' - E-bottom   -3.02345   E-top -200.0
Error in LAPW1
 'SELECT' - no energy limits found for atom  12  L= 2
 'SELECT' - E-bottom   -3.02345   E-top -200.0
Regards
Azam

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Re: [Wien] Need your help please

2015-05-05 Thread Peter Blaha 
In a spin-polarized case, you have to calculate both spins (up and dn), 
before you can run   x lapw2 -up -fermi


Probably this cannot be done directly in xcrysden, but you need to execute

x lapw1 -dn in a terminal window.

On 05/05/2015 01:40 PM, Sikander Azam wrote:

Resp. All
Calculating the Fermi surface, I am facing the following problem, please
help me.

Error in lapw2
'FERMI -# of k-points in up and down not equal:
'FERMI -k1, 224 225 check INPUTS OF LAPW1

With best regards
sikander



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  P.Blaha
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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
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Re: [Wien] Need your help please

2015-05-05 Thread Sikander Azam 
Resp. P.BlahaThanks sir for your kind reply.with best regardssikander  


 On Tuesday, May 5, 2015 5:33 AM, Peter Blaha 
pbl...@theochem.tuwien.ac.at wrote:
   
 

 In a spin-polarized case, you have to calculate both spins (up and dn), 
before you can run  x lapw2 -up -fermi

Probably this cannot be done directly in xcrysden, but you need to execute

x lapw1 -dn    in a terminal window.

On 05/05/2015 01:40 PM, Sikander Azam wrote:
 Resp. All
 Calculating the Fermi surface, I am facing the following problem, please
 help me.

 Error in lapw2
 'FERMI -# of k-points in up and down not equal:
 'FERMI -k1, 224 225 check INPUTS OF LAPW1

 With best regards
 sikander



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 http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html


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                                      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.at    WIEN2k: http://www.wien2k.at
WWW:  http://www.imc.tuwien.ac.at/staff/tc_group_e.php
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Re: [Wien] Need your help

2014-03-10 Thread tran 

yes

On Mon, 10 Mar 2014, kalsoom Khan wrote:


Dear all Please help me
Can we do Spin Orbit Coupling with out spin polarization.
With regards
Kalsoom

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Re: [Wien] Need your help

2013-10-19 Thread Rashid Ahmed 
1. Calculate the total energy of the crystal2. and individual energy of each 
element involved in the material under investigation3. Then use the binding 
energy formula to calculate it

Date: Sat, 19 Oct 2013 01:50:17 -0700
From: kkkhan.qu...@yahoo.com
To: Wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] Need your help

Dear AllPlease help me that how we can find the binding energy in Wien2k.with 
best regardsKKKhan
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