[Wien] Spin-polarization and spin-orbit coupling

2019-09-23 Thread Luigi Maduro - TNW 
Dear WIEN2k users,

I have three questions concerning the inclusion of spin in a material in WIEN2k.
The three questions concern the two terms where a spin-dependent term appears 
in the Pauli Hamiltonian for magnetic systems, which are:

Question 1)
In the Pauli Hamiltonian a term appears which is a dot product of the 
spin-matrices of the system and an effective magnetic field.
The effective magnetic field is a summation of an external magnetic field and 
an exchange-correlation term. The exchange-correlation term B_xc, is expressed 
as a derivative of the density w.r.t. the magnetization (in the LDA framework) 
and that B_xc is parallel to the magnetization density vector. If I understand 
correctly then the material of interest is magnetic when B_xc is nonzero.
When doing a spin-polarized calculation, what happens then to the external 
magnetic field term? Is the external magnetic field term set to zero?


Question 2)
The other term in the Pauli Hamiltonian is the spin-orbit coupling (SOC) term, 
which is proportional to (1/r x dV/dr ) (dV/dr = the derivative of the 
potential w.r.t. the radial coordinate).
When doing a calculation including SOC the script init_so asks for the 
magnetization direction (in hkl).
In a non-spin polarized calculation with SOC the magnetization direction has no 
meaning, is this correct?


Question 3)
If the system of interest is a magnetic system then a spin-polarized 
calculation with SOC should give me 1) the strength of the magnetization along 
the chosen magnetization axis, and 2) the spin-up and spin-down density of 
states (DOS) along the chosen axis. But a spin-polarized calculation without 
SOC will not give me the spin-up and spin-down DOS. Is this correct?


Cheers,
Luigi Maduro
PhD candidate
Kavli Institute of Nanoscience
Department of Quantum Nanoscience
Faculty of Applied Sciences
Delft University of Technology

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Re: [Wien] Problem in optical properties

2019-09-23 Thread Peter Blaha 

The problem is appearing because you have an empty $SCRATCH variable.

During userconfig_lapw, it is recommended to set SCRATCH either to a 
local scratch directory or to "./" . With this setting opticpara works.


However, you set it to " "  (blank), and this causes the problem in 
opticpara, because opticpara appends to the SCRATCH variable a "/" (to 
fix the problem if somebody sets SCRATCH to eg. /tmp ; i.e. no "/" at 
the end) and this gives with your SCRATCH setting a "/case.mme"; which 
does not exist and cannot be accessed since it is in the root filesystem.


2 possible solutions:
a) edit your .bashrc file and set SCRATCH to "./"

b) edit opticpara_lapw and search for:

set scratch=`echo $SCRATCH | sed -e 's/\/$//'`/

remove the last "/" in this line.
---

Am 23.09.2019 um 19:13 schrieb Peter Blaha:
Are you using the latest version of WIEN2k ? Opticpara was fixed some 
time ago.


If yes, please edit $WIENROOT/opticpara_lapw   and insert in the first 
line    -xf  (instead of -f) and rerun.
Capture the output and send it to my private email together with your 
optic_1.def file.


Somehow it exchanges "case" to "/Case"

Am 23.09.2019 um 18:46 schrieb Peeyush kumar kamlesh:

Dear Blaha Sir,

As My optic.def file as follows:


4, 'case.mommat2' , 'UNKNOWN', 'FORMATTED', 0

5, 'case.inop' , 'OLD', 'FORMATTED', 0

6, 'case.outputop' , 'UNKNOWN', 'FORMATTED', 0

3, 'case.symmat' , 'UNKNOWN', 'FORMATTED', 0

13, 'case.symma1' , 'UNKNOWN', 'FORMATTED', 0

14, 'case.symma2' , 'UNKNOWN', 'FORMATTED', 0

9, 'case.mat_diag' , 'UNKNOWN', 'FORMATTED', 0

10,'case.vectorhf' , 'OLD', 'UNFORMATTED', 0

11,'case.vectorhfdn' , 'UNKNOWN' , 'UNFORMATTED' ,0

18,'case.vsp' , 'OLD', 'FORMATTED', 0

19,'case.vspdn' , 'UNKNOWN' , 'FORMATTED', 0

20,'case.struct' , 'OLD', 'FORMATTED', 0

28,'case.inso' , 'UNKNOWN', 'FORMATTED' , 0

24,'case.mme' , 'UNKNOWN', 'FORMATTED', 0

25,'case.symop' , 'UNKNOWN', 'FORMATTED', 0

30,'case.inc', 'UNKNOWN', 'formatted',0

35,'case.corewf', 'UNKNOWN','formatted',0

36,'case.corewfdn', 'UNKNOWN','formatted',0

40,'case.pmat', 'UNKNOWN', 'FORMATTED', 0


So how can I correct it?


Regards

Peeyush Kumar Kamlesh


On Mon, Sep 23, 2019 at 9:42 AM Peeyush kumar kamlesh 
mailto:peeyush.physik@gmail.com>> 
wrote:


    Sir,
    Greetings!
    I am trying to calculate optical properties of a semiconducting
    material with hf potentials. After running scf cycles by hf
    potential, I generated a new k-mesh with the given procedure in user
    guide. Then I run "x lapw2 -fermi -hf -p" in the terminal. Which was
    followed by editing .inop file. Then I am trying to run "x optic -c
    -hf -p". And encountered by following errors:

    

  x optic -c -hf -p

    running OPTIC in parallel mode

    [1] 10649

    [2] 10654

    [3] 10659

    [4] 10664

    OPTIC END

    OPTIC END

    OPTIC END

    OPTIC END

    [4] Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f
    .lock_$lockfile[$p] ) >> ...

    [3] - Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f
    .lock_$lockfile[$p] ) >> ...

    [2] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f
    .lock_$lockfile[$p] ) >> ...

    [1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f
    .lock_$lockfile[$p] ) >> ...

    Summary of opticpara:

    localhost user=0 wallclock=40716

    touch: cannot touch '/Case.symmat': Permission denied

    touch: cannot touch '/Case.mommat2': Permission denied

    touch: cannot touch '/Case.mat_diag': Permission denied

    touch: cannot touch '/Case.mme': Permission denied

    /Case.symmat: Permission denied.

    /Case.symma1: Permission denied.

    /Case.symma2: Permission denied.

    /Case.mat_diag: Permission denied.

    /Case.mme: Permission denied.

    rm: cannot remove '/Case.symmat_1': No such file or directory

    rm: cannot remove '/Case.mat_diag_1': No such file or directory

    rm: cannot remove '/Case.mme_1': No such file or directory

    /Case.symmat: Permission denied.

    /Case.symma1: Permission denied.

    /Case.symma2: Permission denied.

    /Case.mat_diag: Permission denied.

    /Case.mme: Permission denied.

    rm: cannot remove '/Case.symmat_2': No such file or directory

    rm: cannot remove '/Case.mat_diag_2': No such file or directory

    rm: cannot remove '/Case.mme_2': No such file or directory

    /Case.symmat: Permission denied.

    /Case.symma1: Permission denied.

    /Case.symma2: Permission denied.

    /Case.mat_diag: Permission denied.

    /Case.mme: Permission denied.

    rm: cannot remove '/Case.symmat_3': No such file or directory

    rm: cannot remove '/Case.mat_diag_3': No such file or directory

    rm: cannot remove '/Case.mme_3': No such file or directory

    /Case.symmat: Permission denied.

    /Case.symma1: Permission denied.

    /Case.symma2: Permission denied.

    /Case.mat_diag: Permission denied.

    /Case.mme: Permission denied.

    rm: cannot r

Re: [Wien] Problem in optical properties

2019-09-23 Thread Peter Blaha 
Are you using the latest version of WIEN2k ? Opticpara was fixed some 
time ago.


If yes, please edit $WIENROOT/opticpara_lapw   and insert in the first 
line-xf  (instead of -f) and rerun.
Capture the output and send it to my private email together with your 
optic_1.def file.


Somehow it exchanges "case" to "/Case"

Am 23.09.2019 um 18:46 schrieb Peeyush kumar kamlesh:

Dear Blaha Sir,

As My optic.def file as follows:


4, 'case.mommat2' , 'UNKNOWN', 'FORMATTED', 0

5, 'case.inop' , 'OLD', 'FORMATTED', 0

6, 'case.outputop' , 'UNKNOWN', 'FORMATTED', 0

3, 'case.symmat' , 'UNKNOWN', 'FORMATTED', 0

13, 'case.symma1' , 'UNKNOWN', 'FORMATTED', 0

14, 'case.symma2' , 'UNKNOWN', 'FORMATTED', 0

9, 'case.mat_diag' , 'UNKNOWN', 'FORMATTED', 0

10,'case.vectorhf' , 'OLD', 'UNFORMATTED', 0

11,'case.vectorhfdn' , 'UNKNOWN' , 'UNFORMATTED' ,0

18,'case.vsp' , 'OLD', 'FORMATTED', 0

19,'case.vspdn' , 'UNKNOWN' , 'FORMATTED', 0

20,'case.struct' , 'OLD', 'FORMATTED', 0

28,'case.inso' , 'UNKNOWN', 'FORMATTED' , 0

24,'case.mme' , 'UNKNOWN', 'FORMATTED', 0

25,'case.symop' , 'UNKNOWN', 'FORMATTED', 0

30,'case.inc', 'UNKNOWN', 'formatted',0

35,'case.corewf', 'UNKNOWN','formatted',0

36,'case.corewfdn', 'UNKNOWN','formatted',0

40,'case.pmat', 'UNKNOWN', 'FORMATTED', 0


So how can I correct it?


Regards

Peeyush Kumar Kamlesh


On Mon, Sep 23, 2019 at 9:42 AM Peeyush kumar kamlesh 
mailto:peeyush.physik@gmail.com>> wrote:


Sir,
Greetings!
I am trying to calculate optical properties of a semiconducting
material with hf potentials. After running scf cycles by hf
potential, I generated a new k-mesh with the given procedure in user
guide. Then I run "x lapw2 -fermi -hf -p" in the terminal. Which was
followed by editing .inop file. Then I am trying to run "x optic -c
-hf -p". And encountered by following errors:



  x optic -c -hf -p

running OPTIC in parallel mode

[1] 10649

[2] 10654

[3] 10659

[4] 10664

OPTIC END

OPTIC END

OPTIC END

OPTIC END

[4] Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f
.lock_$lockfile[$p] ) >> ...

[3] - Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f
.lock_$lockfile[$p] ) >> ...

[2] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f
.lock_$lockfile[$p] ) >> ...

[1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f
.lock_$lockfile[$p] ) >> ...

Summary of opticpara:

localhost user=0 wallclock=40716

touch: cannot touch '/Case.symmat': Permission denied

touch: cannot touch '/Case.mommat2': Permission denied

touch: cannot touch '/Case.mat_diag': Permission denied

touch: cannot touch '/Case.mme': Permission denied

/Case.symmat: Permission denied.

/Case.symma1: Permission denied.

/Case.symma2: Permission denied.

/Case.mat_diag: Permission denied.

/Case.mme: Permission denied.

rm: cannot remove '/Case.symmat_1': No such file or directory

rm: cannot remove '/Case.mat_diag_1': No such file or directory

rm: cannot remove '/Case.mme_1': No such file or directory

/Case.symmat: Permission denied.

/Case.symma1: Permission denied.

/Case.symma2: Permission denied.

/Case.mat_diag: Permission denied.

/Case.mme: Permission denied.

rm: cannot remove '/Case.symmat_2': No such file or directory

rm: cannot remove '/Case.mat_diag_2': No such file or directory

rm: cannot remove '/Case.mme_2': No such file or directory

/Case.symmat: Permission denied.

/Case.symma1: Permission denied.

/Case.symma2: Permission denied.

/Case.mat_diag: Permission denied.

/Case.mme: Permission denied.

rm: cannot remove '/Case.symmat_3': No such file or directory

rm: cannot remove '/Case.mat_diag_3': No such file or directory

rm: cannot remove '/Case.mme_3': No such file or directory

/Case.symmat: Permission denied.

/Case.symma1: Permission denied.

/Case.symma2: Permission denied.

/Case.mat_diag: Permission denied.

/Case.mme: Permission denied.

rm: cannot remove '/Case.symmat_4': No such file or directory

rm: cannot remove '/Case.mat_diag_4': No such file or directory

rm: cannot remove '/Case.mme_4': No such file or directory

17.9u 0.1s 0:05.51 329.2% 0+0k 0+5912io 0pf+0w

__



Kindly suggest me how can I resolve this issue.

Thank You!


Regards

Peeyush Kumar Kamlesh


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Phone: +43-1-58801

Re: [Wien] Reg. Performing GW Calculations using Wien2k

2019-09-23 Thread tran 

The website that I mentioned is for the old code. For the new code it is here:
http://www.chem.pku.edu.cn/jianghgroup/codes/gap2.html


On Monday 2019-09-23 18:45, t...@theochem.tuwien.ac.at wrote:


Date: Mon, 23 Sep 2019 18:45:58
From: t...@theochem.tuwien.ac.at
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: Re: [Wien] Reg. Performing GW Calculations using Wien2k

Hi,

There is FHI-gap which is interfaced with WIEN2k, but has to be
downloaded separately. Some informations are here
http://www.chem.pku.edu.cn/jianghgroup/codes/fhi-gap.html

A recent paper is
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.93.115203

FT

On Monday 2019-09-23 18:28, Eesha Andharia wrote:


Date: Mon, 23 Sep 2019 18:28:38
From: Eesha Andharia 
Reply-To: A Mailing list for WIEN2k users 
To: wien@zeus.theochem.tuwien.ac.at, rol...@ihpc.a-star.edu.sg
Subject: [Wien] Reg. Performing GW Calculations using Wien2k

Hi,I, Eesha, am pursuing Phd AT university of Arkansas. I have some
experience with GW calculations using Berkeley-GW code. However, it has
limitations and also, I want to use a more accurate full-potential code
Wien2k.
 I have the following questions related to GW on WIen2k.

1) I know that FHI-Gap is interfaced with WIen2k. Does it mean that it was
compiled with Wien2k package directly? If not, is it free of cost?

2)If it is already compiled, where can I find a detailed tutorial or example
of GW calculations using Wien2k?

3) Does it compute GW calculations on fully-relativistic systems (includes
the effect of Spin-Orbit-Coupling)?

Please guide me to go ahead with this.

Awaiting your reply.

Yours sincerely,
Eesha



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Re: [Wien] Problem in optical properties

2019-09-23 Thread Peeyush kumar kamlesh 
Dear Blaha Sir,

As My optic.def file as follows:


4, 'case.mommat2' , 'UNKNOWN', 'FORMATTED', 0

5, 'case.inop' , 'OLD', 'FORMATTED', 0

6, 'case.outputop' , 'UNKNOWN', 'FORMATTED', 0

3, 'case.symmat' , 'UNKNOWN', 'FORMATTED', 0

13, 'case.symma1' , 'UNKNOWN', 'FORMATTED', 0

14, 'case.symma2' , 'UNKNOWN', 'FORMATTED', 0

9, 'case.mat_diag' , 'UNKNOWN', 'FORMATTED', 0

10,'case.vectorhf' , 'OLD', 'UNFORMATTED', 0

11,'case.vectorhfdn' , 'UNKNOWN' , 'UNFORMATTED' ,0

18,'case.vsp' , 'OLD', 'FORMATTED', 0

19,'case.vspdn' , 'UNKNOWN' , 'FORMATTED', 0

20,'case.struct' , 'OLD', 'FORMATTED', 0

28,'case.inso' , 'UNKNOWN', 'FORMATTED' , 0

24,'case.mme' , 'UNKNOWN', 'FORMATTED', 0

25,'case.symop' , 'UNKNOWN', 'FORMATTED', 0

30,'case.inc', 'UNKNOWN', 'formatted',0

35,'case.corewf', 'UNKNOWN','formatted',0

36,'case.corewfdn', 'UNKNOWN','formatted',0

40,'case.pmat', 'UNKNOWN', 'FORMATTED', 0


So how can I correct it?


Regards

Peeyush Kumar Kamlesh


On Mon, Sep 23, 2019 at 9:42 AM Peeyush kumar kamlesh <
peeyush.physik@gmail.com> wrote:

> Sir,
> Greetings!
> I am trying to calculate optical properties of a semiconducting material
> with hf potentials. After running scf cycles by hf potential, I generated a
> new k-mesh with the given procedure in user guide. Then I run "x lapw2
> -fermi -hf -p" in the terminal. Which was followed by editing .inop file.
> Then I am trying to run "x optic -c -hf -p". And encountered by following
> errors:
>
> 
>
>  x optic -c -hf -p
>
> running OPTIC in parallel mode
>
> [1] 10649
>
> [2] 10654
>
> [3] 10659
>
> [4] 10664
>
> OPTIC END
>
> OPTIC END
>
> OPTIC END
>
> OPTIC END
>
> [4] Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p]
> ) >> ...
>
> [3] - Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f
> .lock_$lockfile[$p] ) >> ...
>
> [2] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f
> .lock_$lockfile[$p] ) >> ...
>
> [1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f
> .lock_$lockfile[$p] ) >> ...
>
> Summary of opticpara:
>
> localhost user=0 wallclock=40716
>
> touch: cannot touch '/Case.symmat': Permission denied
>
> touch: cannot touch '/Case.mommat2': Permission denied
>
> touch: cannot touch '/Case.mat_diag': Permission denied
>
> touch: cannot touch '/Case.mme': Permission denied
>
> /Case.symmat: Permission denied.
>
> /Case.symma1: Permission denied.
>
> /Case.symma2: Permission denied.
>
> /Case.mat_diag: Permission denied.
>
> /Case.mme: Permission denied.
>
> rm: cannot remove '/Case.symmat_1': No such file or directory
>
> rm: cannot remove '/Case.mat_diag_1': No such file or directory
>
> rm: cannot remove '/Case.mme_1': No such file or directory
>
> /Case.symmat: Permission denied.
>
> /Case.symma1: Permission denied.
>
> /Case.symma2: Permission denied.
>
> /Case.mat_diag: Permission denied.
>
> /Case.mme: Permission denied.
>
> rm: cannot remove '/Case.symmat_2': No such file or directory
>
> rm: cannot remove '/Case.mat_diag_2': No such file or directory
>
> rm: cannot remove '/Case.mme_2': No such file or directory
>
> /Case.symmat: Permission denied.
>
> /Case.symma1: Permission denied.
>
> /Case.symma2: Permission denied.
>
> /Case.mat_diag: Permission denied.
>
> /Case.mme: Permission denied.
>
> rm: cannot remove '/Case.symmat_3': No such file or directory
>
> rm: cannot remove '/Case.mat_diag_3': No such file or directory
>
> rm: cannot remove '/Case.mme_3': No such file or directory
>
> /Case.symmat: Permission denied.
>
> /Case.symma1: Permission denied.
>
> /Case.symma2: Permission denied.
>
> /Case.mat_diag: Permission denied.
>
> /Case.mme: Permission denied.
>
> rm: cannot remove '/Case.symmat_4': No such file or directory
>
> rm: cannot remove '/Case.mat_diag_4': No such file or directory
>
> rm: cannot remove '/Case.mme_4': No such file or directory
>
> 17.9u 0.1s 0:05.51 329.2% 0+0k 0+5912io 0pf+0w
>
> __
>
>
>
> Kindly suggest me how can I resolve this issue.
>
> Thank You!
>
>
> Regards
>
> Peeyush Kumar Kamlesh
>
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Re: [Wien] Reg. Performing GW Calculations using Wien2k

2019-09-23 Thread tran 

Hi,

There is FHI-gap which is interfaced with WIEN2k, but has to be
downloaded separately. Some informations are here
http://www.chem.pku.edu.cn/jianghgroup/codes/fhi-gap.html

A recent paper is
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.93.115203

FT

On Monday 2019-09-23 18:28, Eesha Andharia wrote:


Date: Mon, 23 Sep 2019 18:28:38
From: Eesha Andharia 
Reply-To: A Mailing list for WIEN2k users 
To: wien@zeus.theochem.tuwien.ac.at, rol...@ihpc.a-star.edu.sg
Subject: [Wien] Reg. Performing GW Calculations using Wien2k

Hi,I, Eesha, am pursuing Phd AT university of Arkansas. I have some
experience with GW calculations using Berkeley-GW code. However, it has
limitations and also, I want to use a more accurate full-potential code
Wien2k.
 I have the following questions related to GW on WIen2k.

1) I know that FHI-Gap is interfaced with WIen2k. Does it mean that it was
compiled with Wien2k package directly? If not, is it free of cost?

2)If it is already compiled, where can I find a detailed tutorial or example
of GW calculations using Wien2k?

3) Does it compute GW calculations on fully-relativistic systems (includes
the effect of Spin-Orbit-Coupling)?

Please guide me to go ahead with this.

Awaiting your reply.

Yours sincerely,
Eesha



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http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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Re: [Wien] Reg. Performing GW Calculations using Wien2k

2019-09-23 Thread Peter Blaha 

Hi,

The GAP2 code is distributed by Hong Jiang. He has a very nice web-site 
with lots of details and tutorials.


It is free of charge, and can work with spin-orbit.

It's main limitation is speed, i.e. the highly accurate GW calculations 
are very expensive and require massive parallelization on hundreds of cores.


Check out:

http://www.chem.pku.edu.cn/jianghgroup/codes/gap2.html


Am 23.09.2019 um 18:28 schrieb Eesha Andharia:

Hi,
I, Eesha, am pursuing Phd AT university of Arkansas. I have some 
experience with GW calculations using Berkeley-GW code. However, it has 
limitations and also, I want to use a more accurate full-potential code 
Wien2k.

  I have the following questions related to GW on WIen2k.

1) I know that FHI-Gap is interfaced with WIen2k. Does it mean that it 
was compiled with Wien2k package directly? If not, is it free of cost?


2)If it is already compiled, where can I find a detailed tutorial or 
example of GW calculations using Wien2k?


3) Does it compute GW calculations on fully-relativistic systems 
(includes the effect of Spin-Orbit-Coupling)?


Please guide me to go ahead with this.

Awaiting your reply.

Yours sincerely,
Eesha



___
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http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
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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
WWW: 
http://www.imc.tuwien.ac.at/tc_blaha- 


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[Wien] Reg. Performing GW Calculations using Wien2k

2019-09-23 Thread Eesha Andharia 
Hi,
I, Eesha, am pursuing Phd AT university of Arkansas. I have some experience
with GW calculations using Berkeley-GW code. However, it has limitations
and also, I want to use a more accurate full-potential code Wien2k.
 I have the following questions related to GW on WIen2k.

1) I know that FHI-Gap is interfaced with WIen2k. Does it mean that it was
compiled with Wien2k package directly? If not, is it free of cost?

2)If it is already compiled, where can I find a detailed tutorial or
example of GW calculations using Wien2k?

3) Does it compute GW calculations on fully-relativistic systems (includes
the effect of Spin-Orbit-Coupling)?

Please guide me to go ahead with this.

Awaiting your reply.

Yours sincerely,
Eesha
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Re: [Wien] where is the Number of iterations (:ITE) stored

2019-09-23 Thread Fecher, Gerhard 
Thanks,
sed -i '1s/[0-9]\+ */ 0/g' case.clmsum
should do the job, when used correctly in optimize.job, or by hand

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 [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Peter Blaha 
[pbl...@theochem.tuwien.ac.at]
Gesendet: Freitag, 20. September 2019 08:39
An: wien@zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] where is the Number of iterations (:ITE) stored

It is in the clmsum file. Just reset it there to zero.

Am 20.09.2019 um 08:13 schrieb Fecher, Gerhard:
> Dear Peter or someone else who has a solution,
> where can I find the number of iterations that is printed in the case.scf, 
> for example
> :ITE983:983. ITERATION
>
> it seems this number is somewhere stored from previous scf cycles and then 
> used when a calculation is retarted or continued (probably with other 
> parameters)
> in some cases this is helpful, in others, e.g.: optimization, it is rather 
> confusing
>
> I like to reset it during optimize, otherwise it will add the numbers up at 
> each new volume (structure) and reaches after a while "unreal" numbers as in 
> the example above.
> That is, I like to start always with iteration 1 for each new volume 
> (structure) such that I can see directly how many scf cycles it took for each.
>
> 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
> 
> ___
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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] Problem in optical properties

2019-09-23 Thread tran 

Just to mention that the calculation of orbitals on a new k-mesh
with the HF/hybrid method has to be done by running one iteration with 
the option -newklist.


FT

On Monday 2019-09-23 06:12, Peeyush kumar kamlesh wrote:


Date: Mon, 23 Sep 2019 06:12:28
From: Peeyush kumar kamlesh 
Reply-To: A Mailing list for WIEN2k users 
To: wien@zeus.theochem.tuwien.ac.at, wien-requ...@zeus.theochem.tuwien.ac.at
Subject: [Wien] Problem in optical properties

Sir,Greetings!
I am trying to calculate optical properties of a semiconducting material with 
hf potentials. After running scf cycles by hf
potential, I generated a new k-mesh with the given procedure in user guide. Then I run 
"x lapw2 -fermi -hf -p" in the terminal.
Which was followed by editing .inop file. Then I am trying to run "x optic -c -hf 
-p". And encountered by following errors:



 x optic -c -hf -p

running OPTIC in parallel mode

[1] 10649

[2] 10654

[3] 10659

[4] 10664

OPTIC END

OPTIC END

OPTIC END

OPTIC END

[4] Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> 
...

[3] - Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) 
>> ...

[2] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) 
>> ...

[1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) 
>> ...

Summary of opticpara:

localhost user=0 wallclock=40716

touch: cannot touch '/Case.symmat': Permission denied

touch: cannot touch '/Case.mommat2': Permission denied

touch: cannot touch '/Case.mat_diag': Permission denied

touch: cannot touch '/Case.mme': Permission denied

/Case.symmat: Permission denied.

/Case.symma1: Permission denied.

/Case.symma2: Permission denied.

/Case.mat_diag: Permission denied.

/Case.mme: Permission denied.

rm: cannot remove '/Case.symmat_1': No such file or directory

rm: cannot remove '/Case.mat_diag_1': No such file or directory

rm: cannot remove '/Case.mme_1': No such file or directory

/Case.symmat: Permission denied.

/Case.symma1: Permission denied.

/Case.symma2: Permission denied.

/Case.mat_diag: Permission denied.

/Case.mme: Permission denied.

rm: cannot remove '/Case.symmat_2': No such file or directory

rm: cannot remove '/Case.mat_diag_2': No such file or directory

rm: cannot remove '/Case.mme_2': No such file or directory

/Case.symmat: Permission denied.

/Case.symma1: Permission denied.

/Case.symma2: Permission denied.

/Case.mat_diag: Permission denied.

/Case.mme: Permission denied.

rm: cannot remove '/Case.symmat_3': No such file or directory

rm: cannot remove '/Case.mat_diag_3': No such file or directory

rm: cannot remove '/Case.mme_3': No such file or directory

/Case.symmat: Permission denied.

/Case.symma1: Permission denied.

/Case.symma2: Permission denied.

/Case.mat_diag: Permission denied.

/Case.mme: Permission denied.

rm: cannot remove '/Case.symmat_4': No such file or directory

rm: cannot remove '/Case.mat_diag_4': No such file or directory

rm: cannot remove '/Case.mme_4': No such file or directory

17.9u 0.1s 0:05.51 329.2% 0+0k 0+5912io 0pf+0w

__



Kindly suggest me how can I resolve this issue.

Thank You!


Regards

Peeyush Kumar Kamlesh


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Re: [Wien] tcsh (they've changed it!), version 6.18.01 (new kernel)

2019-09-23 Thread Laurence Marks 
Good; I was too quick, and did not check in detail. In the past this issues
was hidden with my OS.

I really wish that there were standards for Linux commands that were
followed (the way Fortran is)...

_
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

On Mon, Sep 23, 2019, 02:34 Peter Blaha 
wrote:

> As far as I can test it is NOT broken.
>
> It works well if $SCRATCH is set to your working directory, but not if
> $SCRATCH is set to some local directory. (because lapw2 may not find the
> case.vector_XX file if lapw1_XX ran on a different node because it was
> free).
>
> This is briefly mentioned in the UG, but maybe not clear enough.
>
> I'll try to fix it and switch automatically to granularity:1 if $SCRATCH
> is not "./".
>
> On 9/20/19 10:32 PM, Laurence Marks wrote:
> > With 18.1 extrafine & granularity are broken. My current patch is to
> > remove them, I will need to investigate further.
> >
> > --
> > Professor Laurence Marks
> > Department of Materials Science and Engineering
> > Northwestern University
> > http://www.numis.northwestern.edu 
> > Corrosion in 4D: http://www.numis.northwestern.edu/MURI
> > 
> > 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
> >
> > ___
> > Wien mailing list
> > Wien@zeus.theochem.tuwien.ac.at
> >
> https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=qR0MQ87aSveUyVkuUA5RQHxDBjrMh_-NyQ28SeTLRNg&s=cwi52WVutHyl9XxpyZ4a47imotRri_ThsrNGCAMOcGc&e=
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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:
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Re: [Wien] Problem in optical properties

2019-09-23 Thread Peter Blaha 

I guess your $SCRATCH variable is set wrongly to "/" instead of "./" ?

Check your optic.def and also optic_1.def

On 9/23/19 6:12 AM, Peeyush kumar kamlesh wrote:

Sir,
Greetings!
I am trying to calculate optical properties of a semiconducting material 
with hf potentials. After running scf cycles by hf potential, I 
generated a new k-mesh with the given procedure in user guide. Then I 
run "x lapw2 -fermi -hf -p" in the terminal. Which was followed by 
editing .inop file. Then I am trying to run "x optic -c -hf -p". And 
encountered by following errors:




  x optic -c -hf -p

running OPTIC in parallel mode

[1] 10649

[2] 10654

[3] 10659

[4] 10664

OPTIC END

OPTIC END

OPTIC END

OPTIC END

[4] Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f 
.lock_$lockfile[$p] ) >> ...


[3] - Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f 
.lock_$lockfile[$p] ) >> ...


[2] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f 
.lock_$lockfile[$p] ) >> ...


[1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f 
.lock_$lockfile[$p] ) >> ...


Summary of opticpara:

localhost user=0 wallclock=40716

touch: cannot touch '/Case.symmat': Permission denied

touch: cannot touch '/Case.mommat2': Permission denied

touch: cannot touch '/Case.mat_diag': Permission denied

touch: cannot touch '/Case.mme': Permission denied

/Case.symmat: Permission denied.

/Case.symma1: Permission denied.

/Case.symma2: Permission denied.

/Case.mat_diag: Permission denied.

/Case.mme: Permission denied.

rm: cannot remove '/Case.symmat_1': No such file or directory

rm: cannot remove '/Case.mat_diag_1': No such file or directory

rm: cannot remove '/Case.mme_1': No such file or directory

/Case.symmat: Permission denied.

/Case.symma1: Permission denied.

/Case.symma2: Permission denied.

/Case.mat_diag: Permission denied.

/Case.mme: Permission denied.

rm: cannot remove '/Case.symmat_2': No such file or directory

rm: cannot remove '/Case.mat_diag_2': No such file or directory

rm: cannot remove '/Case.mme_2': No such file or directory

/Case.symmat: Permission denied.

/Case.symma1: Permission denied.

/Case.symma2: Permission denied.

/Case.mat_diag: Permission denied.

/Case.mme: Permission denied.

rm: cannot remove '/Case.symmat_3': No such file or directory

rm: cannot remove '/Case.mat_diag_3': No such file or directory

rm: cannot remove '/Case.mme_3': No such file or directory

/Case.symmat: Permission denied.

/Case.symma1: Permission denied.

/Case.symma2: Permission denied.

/Case.mat_diag: Permission denied.

/Case.mme: Permission denied.

rm: cannot remove '/Case.symmat_4': No such file or directory

rm: cannot remove '/Case.mat_diag_4': No such file or directory

rm: cannot remove '/Case.mme_4': No such file or directory

17.9u 0.1s 0:05.51 329.2% 0+0k 0+5912io 0pf+0w

__



Kindly suggest me how can I resolve this issue.

Thank You!


Regards

Peeyush Kumar Kamlesh


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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.atWIEN2k: http://www.wien2k.at
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Re: [Wien] tcsh (they've changed it!), version 6.18.01 (new kernel)

2019-09-23 Thread Peter Blaha 

As far as I can test it is NOT broken.

It works well if $SCRATCH is set to your working directory, but not if 
$SCRATCH is set to some local directory. (because lapw2 may not find the 
case.vector_XX file if lapw1_XX ran on a different node because it was 
free).


This is briefly mentioned in the UG, but maybe not clear enough.

I'll try to fix it and switch automatically to granularity:1 if $SCRATCH 
is not "./".


On 9/20/19 10:32 PM, Laurence Marks wrote:
With 18.1 extrafine & granularity are broken. My current patch is to 
remove them, I will need to investigate further.


--
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 
Corrosion in 4D: www.numis.northwestern.edu/MURI 


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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--

  P.Blaha
--
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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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