Re: [Wien] Regarding mBJ plus U

2016-03-08 Thread Peter Blaha 
mBJ works very well for bandgaps of s,p and even 3d electrons. HOwever, 
it is too weak to handle the atomic-like 4f electrons properly.


xxx+U can handle the 4f electrons, but still very often the gap is too 
small (because it is then determined by the "other electrons" in 4f 
compounds), or one would need an unphysically large value of U.


A combination of mBJ+U with a rather moderate U value looks quite good 
in many cases 


Am 08.03.2016 um 22:37 schrieb Fecher, Gerhard:

May be it is off-topic, but what is the physics behind mBJ+U ?
or is that just a question on why a feature of Wien2k does not work as expected 
?

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 Laurence Marks 
[l-ma...@northwestern.edu]
Gesendet: Dienstag, 8. März 2016 18:20
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Regarding mBJ plus U

Repeating myself, please run the command I sent. All anyone can do with the 
information you have provided to date is guess, probably wrong.

On Tue, Mar 8, 2016 at 10:37 AM, sikander Azam 
> wrote:
Dear Laurence Marks
Thanks for your reply, Sir, actually we did mBJ+U calculations for parent 
compound. We got the convergence. Then we produce the vacancies in the parent 
compound, for that when we run the mBJ+U we get this problem i.e. the energy is 
not converged.
So this is the only worry that why our calculations is not converging. Firstly 
we give 60 cycles, then 80, but this also didn't solve our problem i.e. we 
didnt got the convergence.


Note: By grep :DIS *.scf we get 0.21815 0.21815 0.21815 ..20 times
and by grep :ENE *.scf we get 0.5014 0.5014 .20 
times

with best regard
Azam




On Tue, Mar 8, 2016 at 6:31 AM, Laurence Marks 
> wrote:
Please run the command below and post the result; it will provide some information about what is 
going on (although it may not answer everything). You can either run it in a linux shell (under 
bash) or paste it to a file (e.g. ~/bin/Check, $WIENROOT/Check or $WIENROOT/Check_lapw), do a 
"chmod a+x file" then just do "Check" (or whatever name you used).

tail -n 10 *.scf $1 | grep -e :ADIST -e :DIR -e :MV -e GREED -e :FRMS -e 
:ENE -e :CHARG -e PRATT \
-e :DIS -e "MIXING SC" -e ":RANK" -e PLANE | \
grep -v -e "with 1.0" -e scheme -e CONTRIBUTION | \
tail -n 50


On Tue, Mar 8, 2016 at 8:17 AM, sikander Azam 
> wrote:

Dear Gavin abin
Thanks Sir for the reply, but I ran it for 60 cycle two times with commands
runsp-lapw -p -orb -ec 0.0001 -cc 0.0001 -i 60
Regards
Sikander

On 8 Mar 2016 14:36, "Gavin Abo" 
> wrote:
How many cycles did the calculation run for and what did you set for the 
maximum number of iterations (i.e., the number that you set for the -i option)?

If you did not use the -i option, just

run_lapw or runsp_lapw

The program will run up to 40 cycles by default.

It is common for a mBJ calculation to not be able to reach converge within 40 
cycles [1-3], which is why it suggests during the running of init_mbj that you 
increase the maximum number of interactions.  The example the init_mbj script 
gives is to set -i to 80:

run_lapw -i 80 (or runsp_lapw -i 80)

[1] http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06119.html
[2] http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09879.html
[3] http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02833.html

On 3/8/2016 3:51 AM, sikander Azam wrote:

Dear all
I am doing calculations using mBJ plus U, but when the calculations complete, I 
get that energy is not converged. But when I check the SCF file I get a 
constant value of 0.52341000 for energy convergence and 0.34568 values for 
charge convergence.
So I don't understand on the logic. please help me that what should I do. 
Should I continue with these calculations and find the properties or some one 
will give me some suggestions.
Thanks in advance.
Regards
Azam

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

Re: [Wien] Regarding mBJ plus U

2016-03-08 Thread Fecher, Gerhard 
May be it is off-topic, but what is the physics behind mBJ+U ?
or is that just a question on why a feature of Wien2k does not work as expected 
?

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 Laurence Marks 
[l-ma...@northwestern.edu]
Gesendet: Dienstag, 8. März 2016 18:20
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Regarding mBJ plus U

Repeating myself, please run the command I sent. All anyone can do with the 
information you have provided to date is guess, probably wrong.

On Tue, Mar 8, 2016 at 10:37 AM, sikander Azam 
> wrote:
Dear Laurence Marks
Thanks for your reply, Sir, actually we did mBJ+U calculations for parent 
compound. We got the convergence. Then we produce the vacancies in the parent 
compound, for that when we run the mBJ+U we get this problem i.e. the energy is 
not converged.
So this is the only worry that why our calculations is not converging. Firstly 
we give 60 cycles, then 80, but this also didn't solve our problem i.e. we 
didnt got the convergence.


Note: By grep :DIS *.scf we get 0.21815 0.21815 0.21815 ..20 times
and by grep :ENE *.scf we get 0.5014 0.5014 .20 
times

with best regard
Azam




On Tue, Mar 8, 2016 at 6:31 AM, Laurence Marks 
> wrote:
Please run the command below and post the result; it will provide some 
information about what is going on (although it may not answer everything). You 
can either run it in a linux shell (under bash) or paste it to a file (e.g. 
~/bin/Check, $WIENROOT/Check or $WIENROOT/Check_lapw), do a "chmod a+x file" 
then just do "Check" (or whatever name you used).

tail -n 10 *.scf $1 | grep -e :ADIST -e :DIR -e :MV -e GREED -e :FRMS -e 
:ENE -e :CHARG -e PRATT \
-e :DIS -e "MIXING SC" -e ":RANK" -e PLANE | \
grep -v -e "with 1.0" -e scheme -e CONTRIBUTION | \
tail -n 50


On Tue, Mar 8, 2016 at 8:17 AM, sikander Azam 
> wrote:

Dear Gavin abin
Thanks Sir for the reply, but I ran it for 60 cycle two times with commands
runsp-lapw -p -orb -ec 0.0001 -cc 0.0001 -i 60
Regards
Sikander

On 8 Mar 2016 14:36, "Gavin Abo" 
> wrote:
How many cycles did the calculation run for and what did you set for the 
maximum number of iterations (i.e., the number that you set for the -i option)?

If you did not use the -i option, just

run_lapw or runsp_lapw

The program will run up to 40 cycles by default.

It is common for a mBJ calculation to not be able to reach converge within 40 
cycles [1-3], which is why it suggests during the running of init_mbj that you 
increase the maximum number of interactions.  The example the init_mbj script 
gives is to set -i to 80:

run_lapw -i 80 (or runsp_lapw -i 80)

[1] http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06119.html
[2] http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09879.html
[3] http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02833.html

On 3/8/2016 3:51 AM, sikander Azam wrote:

Dear all
I am doing calculations using mBJ plus U, but when the calculations complete, I 
get that energy is not converged. But when I check the SCF file I get a 
constant value of 0.52341000 for energy convergence and 0.34568 values for 
charge convergence.
So I don't understand on the logic. please help me that what should I do. 
Should I continue with these calculations and find the properties or some one 
will give me some suggestions.
Thanks in advance.
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



--
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

___
Wien

Re: [Wien] Crystal structure that XCrySDen cannot visualize

2016-03-08 Thread delamora 
Dear Tomás (with an accent as in spanish),

I am not interested in visualizing the structure, I just want to 
express that there is a problem, but what I see is that it is with XCrySDen and 
not with WIEN2k.

If you change the gamma angle just a little then the structure can be 
visualized, for example if you change

128.659811 => 128.759811

then the structure can be visualized.

I tried supercell and I did not see a change.


Pablo


CXZ LATTICE,NONEQUIV.ATOMS: 3 8 Cm
MODE OF CALC=RELA unit=ang
7.558908 12.100156 13.092413 90.00 90.00128.659811
ATOM 1: X=0. Y=0. Z=0.
Gd1 NPT= 781 R0=0.1000 RMT= 1.9600 Z: 64.0
ATOM 2: X=0.6000 Y=0.6000 Z=0.
O 1 NPT= 781 R0=0.0001 RMT= 1.6100 Z: 8.0
ATOM 3: X=0.5470 Y=0.4000 Z=0.4470
3: X=0.5470 Y=0.4000 Z=0.5530
H 1 NPT= 781 R0=0.0001 RMT= 0.6600 Z: 1.0




De: wien-boun...@zeus.theochem.tuwien.ac.at 
 en nombre de Tomas Kana 

Enviado: martes, 8 de marzo de 2016 04:38 a. m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] Crystal structure that XCrySDen cannot visualize

Dear Pablo,

If you want to visualize this structure in XCrysDen,

you may try to use

x supercell

make 1x1x1 supercell with zero shift and zero vacuum and use

P when asked for lattice type.

cp case_super.struct case.struct

and try it again in XCrysden

HTH

Tomas



Dear WIEN2k community,
There is a strange thing with a crystal structure, I am playing with Gd and 
H2O, so I put the following structure (I erased some lines);
P LATTICE,NONEQUIV.ATOMS: 4 1_P1
MODE OF CALC=RELA unit=ang
7.558908 7.558908 9.448634 90.00 90.00121.00
ATOM -1: X=0. Y=0. Z=0.
Gd NPT= 781 R0=0.1000 RMT= 1.96 Z: 64.0
ATOM -2: X=0. Y=0. Z=0.4000
O NPT= 781 R0=0.0001 RMT= 1.61 Z: 8.0
ATOM -3: X=0.3000 Y=0.4060 Z=0.6000
H NPT= 781 R0=0.0001 RMT= 0.66 Z: 1.0
ATOM -4: X=0.4060 Y=0.3000 Z=0.6000
H NPT= 781 R0=0.0001 RMT= 0.66 Z: 1.0

SGroup changes it to;
CXZ LATTICE,NONEQUIV.ATOMS: 3 8 Cm
MODE OF CALC=RELA unit=ang
7.444369 12.028936 13.157877 90.00 90.00128.233790
ATOM 1: X=0. Y=0. Z=0.
Gd1 NPT= 781 R0=0.1000 RMT= 1.96 Z: 64.0
ATOM 2: X=0.6000 Y=0.6000 Z=0.
O 1 NPT= 781 R0=0.0001 RMT= 1.61 Z: 8.0
ATOM 3: X=0.5470 Y=0.4000 Z=0.4470
3: X=0.5470 Y=0.4000 Z=0.5530
H 1 NPT= 781 R0=0.0001 RMT= 0.66 Z: 1.0
and there is no problem visualizing with XCrySDen

But when I put gamma as 120 instead of 121
7.558908 7.558908 9.448634 90.00 90.00120.00

Then, with SGroup I get;
CXZ LATTICE,NONEQUIV.ATOMS: 3 8 Cm
MODE OF CALC=RELA unit=ang
7.558908 12.100156 13.092413 90.00 90.00128.659811
ATOM 1: X=0. Y=0. Z=0.
Gd1 NPT= 781 R0=0.1000 RMT= 1.9600 Z: 64.0
ATOM 2: X=0.6000 Y=0.6000 Z=0.
O 1 NPT= 781 R0=0.0001 RMT= 1.6100 Z: 8.0
ATOM 3: X=0.5470 Y=0.4000 Z=0.4470
3: X=0.5470 Y=0.4000 Z=0.5530
H 1 NPT= 781 R0=0.0001 RMT= 0.6600 Z: 1.0

Which has little differences such that there is a larger space after "RMT=" and 
the RMT is 1.9600 instead of 1.96, although these differences do not seem to be 
important.
Well, this structure cannot be visualized with XCrySDen

Pablo
=
Structure that cannot be visualized
more GdO-H2-C.struct
---
Title
CXZ LATTICE,NONEQUIV.ATOMS: 3 8 Cm
MODE OF CALC=RELA unit=ang
7.558908 12.100156 13.092413 90.00 90.00128.659811
ATOM 1: X=0. Y=0. Z=0.
MULT= 1 ISPLIT= 8
Gd1 NPT= 781 R0=0.1000 RMT= 1.9600 Z: 64.0
LOCAL ROT MATRIX: 1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
ATOM 2: X=0.6000 Y=0.6000 Z=0.
MULT= 1 ISPLIT= 8
O 1 NPT= 781 R0=0.0001 RMT= 1.6100 Z: 8.0
LOCAL ROT MATRIX: 1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
ATOM 3: X=0.5470 Y=0.4000 Z=0.4470
MULT= 2 ISPLIT= 8
3: X=0.5470 Y=0.4000 Z=0.5530
H 1 NPT= 781 R0=0.0001 RMT= 0.6600 Z: 1.0
LOCAL ROT MATRIX: 1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
2 NUMBER OF SYMMETRY OPERATIONS
1 0 0 0.
0 1 0 0.
0 0 1 0.
1
1 0 0 0.
0 1 0 0.
0 0-1 0.
2
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Re: [Wien] Regarding mBJ plus U

2016-03-08 Thread Laurence Marks 
Repeating myself, please run the command I sent. All anyone can do with the
information you have provided to date is guess, probably wrong.

On Tue, Mar 8, 2016 at 10:37 AM, sikander Azam 
wrote:

> Dear Laurence Marks
> 
> Thanks for your reply, Sir, actually we did mBJ+U calculations for parent
> compound. We got the convergence. Then we produce the vacancies in the
> parent compound, for that when we run the mBJ+U we get this problem i.e.
> the energy is not converged.
> So this is the only worry that why our calculations is not converging.
> Firstly we give 60 cycles, then 80, but this also didn't solve our problem
> i.e. we didnt got the convergence.
>
>
> *Note:* By *grep :DIS *.scf* we get 0.21815 0.21815 0.21815 ..20
> times
> and by *grep :ENE *.scf* we get 0.5014 0.5014
> .20 times
>
> with best regard
> Azam
>
>
>
>
> On Tue, Mar 8, 2016 at 6:31 AM, Laurence Marks 
> wrote:
>
>> Please run the command below and post the result; it will provide some
>> information about what is going on (although it may not answer everything).
>> You can either run it in a linux shell (under bash) or paste it to a file
>> (e.g. ~/bin/Check, $WIENROOT/Check or $WIENROOT/Check_lapw), do a "chmod
>> a+x file" then just do "Check" (or whatever name you used).
>>
>> tail -n 10 *.scf $1 | grep -e :ADIST -e :DIR -e :MV -e GREED -e :FRMS
>> -e :ENE -e :CHARG -e PRATT \
>> -e :DIS -e "MIXING SC" -e ":RANK" -e PLANE | \
>> grep -v -e "with 1.0" -e scheme -e CONTRIBUTION | \
>> tail -n 50
>>
>>
>> On Tue, Mar 8, 2016 at 8:17 AM, sikander Azam <
>> sikander.physi...@gmail.com> wrote:
>>
>>> Dear Gavin abin
>>> Thanks Sir for the reply, but I ran it for 60 cycle two times with
>>> commands
>>> runsp-lapw -p -orb -ec 0.0001 -cc 0.0001 -i 60
>>> Regards
>>> Sikander
>>> On 8 Mar 2016 14:36, "Gavin Abo"  wrote:
>>>
 How many cycles did the calculation run for and what did you set for
 the maximum number of iterations (i.e., the number that you set for the -i
 option)?

 If you did not use the -i option, just

 run_lapw or runsp_lapw

 The program will run up to 40 cycles by default.

 It is common for a mBJ calculation to not be able to reach converge
 within 40 cycles [1-3], which is why it suggests during the running of
 init_mbj that you increase the maximum number of interactions.  The example
 the init_mbj script gives is to set -i to 80:

 run_lapw -i 80 (or runsp_lapw -i 80)

 [1]
 http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06119.html
 [2]
 http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09879.html
 [3]
 http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02833.html

 On 3/8/2016 3:51 AM, sikander Azam wrote:

>
> Dear all
> I am doing calculations using mBJ plus U, but when the calculations
> complete, I get that energy is not converged. But when I check the SCF 
> file
> I get a constant value of 0.52341000 for energy convergence and 
> 0.34568
> values for charge convergence.
> So I don't understand on the logic. please help me that what should I
> do. Should I continue with these calculations and find the properties or
> some one will give me some suggestions.
> 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

>>>
>>
>>
>> --
>> 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
>>
>> ___
>> 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
>>
>>
>


-- 
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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SEARCH the MAILING-LIST at:

Re: [Wien] Regarding mBJ plus U

2016-03-08 Thread sikander Azam 
Dear Laurence Marks

Thanks for your reply, Sir, actually we did mBJ+U calculations for parent
compound. We got the convergence. Then we produce the vacancies in the
parent compound, for that when we run the mBJ+U we get this problem i.e.
the energy is not converged.
So this is the only worry that why our calculations is not converging.
Firstly we give 60 cycles, then 80, but this also didn't solve our problem
i.e. we didnt got the convergence.


*Note:* By *grep :DIS *.scf* we get 0.21815 0.21815 0.21815 ..20
times
and by *grep :ENE *.scf* we get 0.5014 0.5014
.20 times

with best regard
Azam




On Tue, Mar 8, 2016 at 6:31 AM, Laurence Marks 
wrote:

> Please run the command below and post the result; it will provide some
> information about what is going on (although it may not answer everything).
> You can either run it in a linux shell (under bash) or paste it to a file
> (e.g. ~/bin/Check, $WIENROOT/Check or $WIENROOT/Check_lapw), do a "chmod
> a+x file" then just do "Check" (or whatever name you used).
>
> tail -n 10 *.scf $1 | grep -e :ADIST -e :DIR -e :MV -e GREED -e :FRMS
> -e :ENE -e :CHARG -e PRATT \
> -e :DIS -e "MIXING SC" -e ":RANK" -e PLANE | \
> grep -v -e "with 1.0" -e scheme -e CONTRIBUTION | \
> tail -n 50
>
>
> On Tue, Mar 8, 2016 at 8:17 AM, sikander Azam  > wrote:
>
>> Dear Gavin abin
>> Thanks Sir for the reply, but I ran it for 60 cycle two times with
>> commands
>> runsp-lapw -p -orb -ec 0.0001 -cc 0.0001 -i 60
>> Regards
>> Sikander
>> On 8 Mar 2016 14:36, "Gavin Abo"  wrote:
>>
>>> How many cycles did the calculation run for and what did you set for the
>>> maximum number of iterations (i.e., the number that you set for the -i
>>> option)?
>>>
>>> If you did not use the -i option, just
>>>
>>> run_lapw or runsp_lapw
>>>
>>> The program will run up to 40 cycles by default.
>>>
>>> It is common for a mBJ calculation to not be able to reach converge
>>> within 40 cycles [1-3], which is why it suggests during the running of
>>> init_mbj that you increase the maximum number of interactions.  The example
>>> the init_mbj script gives is to set -i to 80:
>>>
>>> run_lapw -i 80 (or runsp_lapw -i 80)
>>>
>>> [1]
>>> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06119.html
>>> [2]
>>> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09879.html
>>> [3]
>>> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02833.html
>>>
>>> On 3/8/2016 3:51 AM, sikander Azam wrote:
>>>

 Dear all
 I am doing calculations using mBJ plus U, but when the calculations
 complete, I get that energy is not converged. But when I check the SCF file
 I get a constant value of 0.52341000 for energy convergence and 0.34568
 values for charge convergence.
 So I don't understand on the logic. please help me that what should I
 do. Should I continue with these calculations and find the properties or
 some one will give me some suggestions.
 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
>>>
>>
>
>
> --
> 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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[Wien] General question on NMR

2016-03-08 Thread Pascal Boulet 
Dear all,

A colleague of mine who is doing experimental H-NMR measurements on molecules 
grafted on gold nanoparticules asked me whether it is possible or not to run 
NMR calculations. Since I have no experience at all on this kind of 
calculation, I would like to know if someone could tell me what is the limit in 
size of the models we can simulate and what accuracy we can expect. 

Thank you for your reply.
Best regards
Pascal
--
Pascal Boulet - MCF HDR, Resp. L1 MPCI - DEPARTEMENT CHIMIE
Aix-Marseille Université - ST JEROME - Avenue Escadrille Normandie Niemen - 
13013 Marseille
Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
Site : http://allos.up.univ-mrs.fr/pascal - Email : pascal.bou...@univ-amu.fr
Afin de respecter l'environnement, merci de n'imprimer cet email que si 
nécessaire.

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[Wien] Problem with k-parallel

2016-03-08 Thread Maciej Polak 
Dear WIEN2k users and developers, 

I encountered a very strange problem. Sometimes (50/50 chance), the 
calculations using just k-parallel will not finish. This exact same case, when 
submitted again (it sometime takes more tries) finishes with no problem. 
Sometimes it crashes after a few iterations, sometimes after a hundred or more, 
and sometimes it just finishes successfully. 

This is what I get in the output: 

sed: can't read /tmp/.tmp2.mpolak.50255: No such file or directory 
cp: cannot stat `.in.tmp': No such file or directory 


There is also an error in stderr: 

forrtl: No such file or directory 
forrtl: severe (29): file not found, unit 20, file 
/lustre/scratch/tmp/pbs.1275300.achilles/MoS2_LDA/fort.20 
Image PC Routine Line Source  
lapw2 004B3E37 Unknown Unknown Unknown 
lapw2 004D5BE0 Unknown Unknown Unknown 
lapw2 0048140D MAIN__ 155 lapw2_tmp_.F 
lapw2 00403F0E Unknown Unknown Unknown 
libc.so.6 2B1F2CD53D5D Unknown Unknown Unknown 
lapw2 00403E19 Unknown Unknown Unknown 


Do you have any idea what may be the cause of this? Running on just one CPU is 
always fine. There is certainly no error in my input file, because after a few 
tries this exact same case will eventually finish correctly. 

Thank you for your help 

Maciej Polak
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[Wien] Problem with k-parralel

2016-03-08 Thread Maciej Polak 
Dear WIEN2k users and developers,

I encountered a very strange problem. Sometimes (50/50 chance), the 
calculations using just k-parallel will not finish. This exact same case, when 
submitted again (it sometime takes more tries) finishes with no problem. 
Sometimes it crashes after a few iterations, sometimes after a hundred or more, 
and sometimes it just finishes successfully.

This is what I get in the output:


sed: can't read /tmp/.tmp2.mpolak.50255: No such file or directory
cp: cannot stat `.in.tmp': No such file or directory



There is also an error in stderr:


forrtl: No such file or directory
forrtl: severe (29): file not found, unit 20, file 
/lustre/scratch/tmp/pbs.1275300.achilles/MoS2_LDA/fort.20
Image PC Routine Line Source 
lapw2 004B3E37 Unknown Unknown Unknown
lapw2 004D5BE0 Unknown Unknown Unknown
lapw2 0048140D MAIN__ 155 lapw2_tmp_.F
lapw2 00403F0E Unknown Unknown Unknown
libc.so.6 2B1F2CD53D5D Unknown Unknown Unknown
lapw2 00403E19 Unknown Unknown Unknown



Do you have any idea what may be the cause of this? Running on just one CPU is 
always fine. There is certainly no error in my input file, because after a few 
tries this exact same case will eventually finish correctly.

Thank you for your help

Maciej Polak
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Re: [Wien] Regarding mBJ plus U

2016-03-08 Thread sikander Azam 
Dear Gavin abin
Thanks Sir for the reply, but I ran it for 60 cycle two times with commands
runsp-lapw -p -orb -ec 0.0001 -cc 0.0001 -i 60
Regards
Sikander
On 8 Mar 2016 14:36, "Gavin Abo"  wrote:

> How many cycles did the calculation run for and what did you set for the
> maximum number of iterations (i.e., the number that you set for the -i
> option)?
>
> If you did not use the -i option, just
>
> run_lapw or runsp_lapw
>
> The program will run up to 40 cycles by default.
>
> It is common for a mBJ calculation to not be able to reach converge within
> 40 cycles [1-3], which is why it suggests during the running of init_mbj
> that you increase the maximum number of interactions.  The example the
> init_mbj script gives is to set -i to 80:
>
> run_lapw -i 80 (or runsp_lapw -i 80)
>
> [1]
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06119.html
> [2]
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09879.html
> [3]
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02833.html
>
> On 3/8/2016 3:51 AM, sikander Azam wrote:
>
>>
>> Dear all
>> I am doing calculations using mBJ plus U, but when the calculations
>> complete, I get that energy is not converged. But when I check the SCF file
>> I get a constant value of 0.52341000 for energy convergence and 0.34568
>> values for charge convergence.
>> So I don't understand on the logic. please help me that what should I do.
>> Should I continue with these calculations and find the properties or some
>> one will give me some suggestions.
>> Thanks in advance.
>> Regards
>> Azam
>>
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Re: [Wien] Regarding mBJ plus U

2016-03-08 Thread Gavin Abo 
How many cycles did the calculation run for and what did you set for the 
maximum number of iterations (i.e., the number that you set for the -i 
option)?


If you did not use the -i option, just

run_lapw or runsp_lapw

The program will run up to 40 cycles by default.

It is common for a mBJ calculation to not be able to reach converge 
within 40 cycles [1-3], which is why it suggests during the running of 
init_mbj that you increase the maximum number of interactions.  The 
example the init_mbj script gives is to set -i to 80:


run_lapw -i 80 (or runsp_lapw -i 80)

[1] 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06119.html
[2] 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09879.html
[3] 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02833.html


On 3/8/2016 3:51 AM, sikander Azam wrote:


Dear all
I am doing calculations using mBJ plus U, but when the calculations 
complete, I get that energy is not converged. But when I check the SCF 
file I get a constant value of 0.52341000 for energy convergence and 
0.34568 values for charge convergence.
So I don't understand on the logic. please help me that what should I 
do. Should I continue with these calculations and find the properties 
or some one will give me some suggestions.

Thanks in advance.
Regards
Azam


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[Wien] Regarding mBJ plus U

2016-03-08 Thread sikander Azam 
Dear all
I am doing calculations using mBJ plus U, but when the calculations
complete, I get that energy is not converged. But when I check the SCF file
I get a constant value of 0.52341000 for energy convergence and 0.34568
values for charge convergence.
So I don't understand on the logic. please help me that what should I do.
Should I continue with these calculations and find the properties or some
one will give me some suggestions.
Thanks in advance.
Regards
Azam
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Re: [Wien] Crystal structure that XCrySDen cannot visualize

2016-03-08 Thread Tomas Kana 
Dear Pablo, 
If you want to visualize this structure in XCrysDen, 

you may try to use 

x supercell 

make 1x1x1 supercell with zero shift and zero vacuum and use 

P when asked for lattice type. 

cp case_super.struct case.struct 

and try it again in XCrysden

HTH 

Tomas 







"Dear WIEN2k community,
There is a strange thing with a crystal structure, I am playing with Gd and 
H2O, so I put the following structure (I erased some lines);
P LATTICE,NONEQUIV.ATOMS: 4 1_P1 
MODE OF CALC=RELA unit=ang 
7.558908 7.558908 9.448634 90.00 90.00121.00 
ATOM -1: X=0. Y=0. Z=0.
Gd NPT= 781 R0=0.1000 RMT= 1.96 Z: 64.0 
ATOM -2: X=0. Y=0. Z=0.4000
O NPT= 781 R0=0.0001 RMT= 1.61 Z: 8.0 
ATOM -3: X=0.3000 Y=0.4060 Z=0.6000
H NPT= 781 R0=0.0001 RMT= 0.66 Z: 1.0 
ATOM -4: X=0.4060 Y=0.3000 Z=0.6000
H NPT= 781 R0=0.0001 RMT= 0.66 Z: 1.0 

SGroup changes it to;
CXZ LATTICE,NONEQUIV.ATOMS: 3 8 Cm
MODE OF CALC=RELA unit=ang 
7.444369 12.028936 13.157877 90.00 90.00128.233790
ATOM 1: X=0. Y=0. Z=0.
Gd1 NPT= 781 R0=0.1000 RMT= 1.96 Z: 64.0
ATOM 2: X=0.6000 Y=0.6000 Z=0.
O 1 NPT= 781 R0=0.0001 RMT= 1.61 Z: 8.0
ATOM 3: X=0.5470 Y=0.4000 Z=0.4470
3: X=0.5470 Y=0.4000 Z=0.5530
H 1 NPT= 781 R0=0.0001 RMT= 0.66 Z: 1.0
and there is no problem visualizing with XCrySDen

But when I put gamma as 120 instead of 121
7.558908 7.558908 9.448634 90.00 90.00120.00 

Then, with SGroup I get;
CXZ LATTICE,NONEQUIV.ATOMS: 3 8 Cm
MODE OF CALC=RELA unit=ang 
7.558908 12.100156 13.092413 90.00 90.00128.659811
ATOM 1: X=0. Y=0. Z=0.
Gd1 NPT= 781 R0=0.1000 RMT= 1.9600 Z: 64.0
ATOM 2: X=0.6000 Y=0.6000 Z=0.
O 1 NPT= 781 R0=0.0001 RMT= 1.6100 Z: 8.0
ATOM 3: X=0.5470 Y=0.4000 Z=0.4470
3: X=0.5470 Y=0.4000 Z=0.5530
H 1 NPT= 781 R0=0.0001 RMT= 0.6600 Z: 1.0

Which has little differences such that there is a larger space after "RMT=" 
and the RMT is 1.9600 instead of 1.96, although these differences do not 
seem to be important.
Well, this structure cannot be visualized with XCrySDen

Pablo
=
Structure that cannot be visualized
more GdO-H2-C.struct
---
Title 
CXZ LATTICE,NONEQUIV.ATOMS: 3 8 Cm
MODE OF CALC=RELA unit=ang 
7.558908 12.100156 13.092413 90.00 90.00128.659811
ATOM 1: X=0. Y=0. Z=0.
MULT= 1 ISPLIT= 8
Gd1 NPT= 781 R0=0.1000 RMT= 1.9600 Z: 64.0
LOCAL ROT MATRIX: 1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
ATOM 2: X=0.6000 Y=0.6000 Z=0.
MULT= 1 ISPLIT= 8
O 1 NPT= 781 R0=0.0001 RMT= 1.6100 Z: 8.0
LOCAL ROT MATRIX: 1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
ATOM 3: X=0.5470 Y=0.4000 Z=0.4470
MULT= 2 ISPLIT= 8
3: X=0.5470 Y=0.4000 Z=0.5530
H 1 NPT= 781 R0=0.0001 RMT= 0.6600 Z: 1.0
LOCAL ROT MATRIX: 1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
2 NUMBER OF SYMMETRY OPERATIONS
1 0 0 0.
0 1 0 0.
0 0 1 0.
1
1 0 0 0.
0 1 0 0.
0 0-1 0.
2
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