Re: [Wien] BerryPI

2018-10-01 Thread Dr. K. C. Bhamu
Dear Gavin, Yes, alias berrypi calls berrypi alias berrypi='/usr/bin/python2.7 /home/kcbhamu/Wien2k_18/SRC_BerryPI/BerryPI/berrypi' also, berrypi -h worked. thanks and regards Bhamu On Mon, Oct 1, 2018 at 5:42 PM Gavin Abo wrote: > "which berrypi" returning nothing I believe is fine since it

Re: [Wien] BerryPI

2018-10-01 Thread Gavin Abo
"which berrypi" returning nothing I believe is fine since it uses an alias instead. Maybe check if the berrypi alias is setup with the terminal command: alias berrypi Maybe check that you can call berrypi, for example its help with the terminal command: berrypi -h In WIEN2k 18.2, I think

Re: [Wien] BerryPi

2017-10-27 Thread Gavin Abo
Yes, the WIEN2k limitations page [ http://susi.theochem.tuwien.ac.at/reg_user/limitations/ ] lists that the optic package doesn't work with RLOs. On 10/27/2017 8:45 AM, Dr. K. C. Bhamu wrote: Hii, I saw it but is is not helpful. Out procedure differs in many ways. Here the person is doing

Re: [Wien] BerryPi

2017-10-27 Thread Dr. K. C. Bhamu
Hii, I saw it but is is not helpful. Out procedure differs in many ways. Here the person is doing -sp+-so for Pt and he is not adding RLOs, using TETRA 0.000, and taking plasma frequency as such from outputjoint file while I am using RLO for Pb, TETRA 101 and sqrt(2)(w_pl). I do not know if I

Re: [Wien] BerryPi

2017-10-26 Thread lokanath patra
Dear Dr. Bhamu In this tutorial video for optical properties with so coupling, they are using x kgen with so symmetry. So I think we should use -so tag. https://www.youtube.com/watch?v=lDW7cy1oZR4=147s Check page no 135 of the UG to know about changing tetra. Regards Lokanath

Re: [Wien] BerryPi

2017-10-19 Thread Dr. K. C. Bhamu
Dear Lokanath, Happy Diwali! Hope you are enjoying your research at CU, TU. I am having same structure what you have in recent past. https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16508.html I have three queries and looking forward your favor. *My first query:* I am not

Re: [Wien] berrypi missing -c case (in automatic)

2016-03-11 Thread Laurence Marks
You are right, I missed that. --- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi http://www.numis.northwestern.edu Corrosion in 4D http://MURI4D.numis.northwestern.edu Partner of the CFW 100% gender equity

Re: [Wien] berrypi missing -c case (in automatic)

2016-03-11 Thread Oleg Rubel
The necessity for the ‘-c’ option is not obvious. Would you please give a hint? BerryPI executes ‘x lapw1’ and then ‘x w2w’. I both cases, ‘x’ script is used that identifies complex calculation. There is no need to be more specific and call for ‘x lapw1 -c’ or ‘x w2w -c’ (please correct me, if

Re: [Wien] BerryPi

2016-01-31 Thread lokanath patra
Dear Oleg, Thanks a lot. I can find my mistake now. I will try for an insulator. On Mon, Feb 1, 2016 at 6:17 AM, Oleg Rubel wrote: > Well, the fractional occupancies indicate that this is a metal. I afraid > you cannot proceed with he effective charge calculation. BerryPI

Re: [Wien] BerryPi

2016-01-31 Thread Oleg Rubel
Well, the fractional occupancies indicate that this is a metal. I afraid you cannot proceed with he effective charge calculation. BerryPI implies the presence of a band gap. > So if i have understood you, I have to rerun init_lapw after the displacement. Not quite, you need to change the order

Re: [Wien] BerryPi

2016-01-30 Thread lokanath patra
Dear Oleg, Here I am listing the result :BAN00034: 340.2210690.307010 1. :BAN00035: 350.2463190.307010 1. :BAN00036: 360.2688320.335387 1. :BAN00037: 370.2843330.339720 1. :BAN00038: 380.3035260.345742 1.

Re: [Wien] BerryPi

2016-01-29 Thread Fecher, Gerhard
87 Dresden Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von lokanath patra [lokanath.patra...@gmail.com] Gesendet: Freitag, 29. Januar 2016 08:39 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] BerryPi I just followed th

Re: [Wien] BerryPi

2016-01-29 Thread Dr. K. C. Bhamu
What you need it to shift both position i.e. 0.5 to 0.501 and 0. to 0.0010. Problem will be solved. regards *Dr. K. C. Bhamu(UGC-Dr. D. S. Kothari Postdoc Fellow)Department of PhysicsGoa University, Goa-403 206IndiaMob.

Re: [Wien] BerryPi

2016-01-29 Thread lokanath patra
Dear Fecher and Bhamu, I also think that the error is due to the symmetry after changing the struct file. But the tutorial says ''Do not rerun the init_lapw as it may realize a higher symmetry. The intention is to keep symmetry unchanged between subsequent runs''. Just check the 3rd and 4 points

Re: [Wien] BerryPi

2016-01-29 Thread Dr. K. C. Bhamu
Hello Lokanath I did a mistake in my previous mail regarding rmt issue. Your RMT is ok (I did a mistack in compilation). your *x nn* gives error so definitely something is wrong with struct file. *Experts may help you.* regards Bhamu On Fri, Jan 29, 2016 at 11:19 AM, lokanath patra <

Re: [Wien] BerryPi

2016-01-29 Thread Oleg Rubel
Just a small addition: It is a “must" to start with the least symmetric structure first. This implies that you need to introduce displacements, init_lapw, run(sp)_lapw, berrypy and then bring atoms back to the high symmetry position, dstart (-up/-dn), run(sp)_lapw, berrypi. In your structure

Re: [Wien] BerryPi

2016-01-28 Thread Dr. K. C. Bhamu
Dear Lokanath Your error is wellknown if you search mailing list. You may try : https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08405.html Some time ago I got same error and by compiling SRC_hf agin I overcome the error. regards

Re: [Wien] BerryPi

2016-01-28 Thread lokanath patra
I just followed the tutorial of Born effective charge. According to that, we have to initialize the calculation for the unchanged material. Then we have to change the position and den we have to initialize the electron density only i.e. ''x dstart''. They have mentioned not to rerun init_lapw . So

Re: [Wien] BerryPi

2016-01-28 Thread Dr. K. C. Bhamu
One more thing: I dont know how to calculate born effective charge. But you see your new struct file there are 6 position for Bi, 6 position for O and 2 for Fe. So new composition is 3:1:3 while in original it is 1:1:3. So look on the new struct file, how you changing position of Bi and why rmt

Re: [Wien] BerryPi

2016-01-28 Thread Dr. K. C. Bhamu
Did you see any error in x nn? I am getting nn error in your Bi-changed structure, see below: Commandline: *x nn * Program input is: *"2 "* specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax (about 1.d-5, 20)] DSTMAX: 29.087375730 iix,iiy,iiz 5

Re: [Wien] BerryPi

2016-01-28 Thread Oleg Rubel
Would it be possible to attach the structure files used in “initial” calculation and after the displacement is introduced? Thank you Oleg > On Jan 28, 2016, at 11:08, Dr. K. C. Bhamu wrote: > > Dear Lokanath > > Your error is wellknown if you search mailing list. > You

Re: [Wien] BerryPi

2016-01-28 Thread lokanath patra
Dear Dr Bhamu, Actually I have already searched for that. But as I am changing the position of an atom, I guess the symmetry breaks and the error comes. With the struct file with unchanged atomic position, it runs fine. Dear Oleg Rubel, Here I am attaching the two struct files used in “initial”

Re: [Wien] BerryPI

2016-01-03 Thread Oleg Rubel
The GGA+U calculation is likely affected by pi wrapping (-pi = +pi). So -p +(-pi) = -2*pi can be different from what you expect -pi + pi = 0. Also, I would not make conclusions based on a single calculation of polarization for a structure. All observables (spontaneous polarization, effective

Re: [Wien] berrypi error.

2016-01-03 Thread Oleg Rubel
It can be related to python/numpy installation or compatibility issues. BerryPi dependencies: WIEN2k (tested against 14.2 Release 15/10/2014) WIEN2WANNIER (part of the Wien2k distribution) Python (tested against 2.7.4) NumPy (tested against 1.6.2 & 1.9.2) My suggestion would be to recreate the

Re: [Wien] berryPI

2015-10-20 Thread Elias Assmann
On 10/19/2015 10:47 AM, Peter Blaha wrote: > I'm not fully familiar with the w2wannier flow, but I can see from the > def file, that the $file.vector file already has a $hf option. Yes, I put that in “for completeness”, but it is so far completely untested. > However, then it should probably be

Re: [Wien] berryPI

2015-10-20 Thread Peter Blaha
The correct energy line should be: ‘$file.energy$sc$hf$soupdn’? I'll fix this in my x_lapw script for the next release. And prepare_w2wdir should take $file.scf or $file.scf2$hf$updn (not just $file.scf2$updn) And in addition, it should accpt a -hf switch and set hf=hf Peter On

Re: [Wien] berryPI

2015-10-19 Thread Peter Blaha
I'm not fully familiar with the w2wannier flow, but I can see from the def file, that the $file.vector file already has a $hf option. However, then it should probably be also in the $file.energy$hf line and I also see a required $file.fermi file (I don't know when it is created), but that

Re: [Wien] berryPI

2015-10-16 Thread Elias Assmann
-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 Dear Nilofar, Oleg, and Peter, I cannot say for sure whether w2w will work with HF because I have never tried it, and do not know too much about how an HF calculation works in Wien2k. If, as Peter says On 10/15/2015 09:30 PM, Peter Blaha wrote: > I

Re: [Wien] berryPI

2015-10-15 Thread nilofar hadaeghi
I am really grateful for your reply and help. To my knowledge according to the w2w UG all the files constructed via WIEN2k calculations are necessary for w2w. since the flow of onsite hybrid functional is similar to the flow of LDA+U method and the switch related to the LDA+U is -o, should I

Re: [Wien] berryPI

2015-10-15 Thread Peter Blaha
I can confirm that case.vectorhf has the same structure than case.vertor. For testing one could simply copy case.vectorhf case.vector and try it out. I don't know if there are any other input files requires for w2w or BerryPI (case.energy ? there is also a hf file), ... Regards Am

Re: [Wien] berryPI

2015-10-15 Thread Oleg Rubel
Perhaps other users, who are more experienced with hybrid functions and wien2wannier can add a comment. There are two hypes of hybrids: onsite and full (Sec. 4.5.7 and 4.5.8 of the UG). From BerryPI perspective, you can probably do the onsite hybrid functional the same way as the orbital

Re: [Wien] berryPI

2015-09-10 Thread nilofar hadaeghi
=== >>> 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 >>>

Re: [Wien] berryPI

2015-09-09 Thread Fecher, Gerhard
esendet: Dienstag, 8. September 2015 23:06 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] berryPI I would like to add that EuTiO3 seems to be a multiferroic compound with ground state being antiferromagnetic- paraelectric system (I4/mcm). Then, under some compressive or tensile epitaxial s

Re: [Wien] berryPI code

2015-09-09 Thread Elias Assmann
On 09/08/2015 11:57 PM, nilofar hadaeghi wrote: > I tried to implement this run this command :x w2w -up -so > but I again faced the following error: > > forrtl: severe (174): SIGSEGV, segmentation fault occurred > Image PCRoutineLine > Source

Re: [Wien] berryPI code

2015-09-09 Thread nilofar hadaeghi
Dear prof. Oleg Rubel and Mr.Elias Assmann I really thank You. I will try to find these lines in the source code of w2w but any further help would be desirable. BerryPI Version 1.2 Python version: 2.7.3 Numpy version: 1.6.2 Best regards, On Wed, Sep 9, 2015 at 7:45 AM, Elias Assmann

Re: [Wien] berryPI

2015-09-09 Thread Sheikh Jamil Ahmed
med [sahm...@lakeheadu.ca] > Gesendet: Dienstag, 8. September 2015 23:06 > An: A Mailing list for WIEN2k users > Betreff: Re: [Wien] berryPI > > I would like to add that EuTiO3 seems to be a multiferroic compound with > ground state being antiferromagnetic- paraelectric system (I

Re: [Wien] berryPI code

2015-09-09 Thread Gavin Abo
My guess is that the problem is coming from an inconsistency in the input files (case.energysoup or ?) or a code bug is causing I to become larger than the size nmat of BKX(I), BKY(I), or BZX(I), such that it is indexing out of an array. To check if that is what is happening, I would try

Re: [Wien] berryPI

2015-09-09 Thread nilofar hadaeghi
> 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 Sheikh Jamil >> Ahmed [sahm...@l

Re: [Wien] berryPI code

2015-09-09 Thread Gavin Abo
What is the output of Elias's grep command on your system? For example, in a terminal, you should see something like: username@computername:~/Desktop$ grep Id: $WIENROOT/SRC_w2w/{almgen.F,l2mmn.f,main.f} /home/username/WIEN2k/SRC_w2w/almgen.F:!!! $Id: almgen.F 167 2014-02-03 09:43:33Z assmann

Re: [Wien] berryPI code

2015-09-09 Thread Elias Assmann
-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 On 09/09/2015 06:22 PM, nilofar hadaeghi wrote: > I really thank You. I will try to find these lines in the source > code of w2w but any further help would be desirable. BerryPI > Version 1.2 Python version: 2.7.3 Numpy version: 1.6.2 At least on

Re: [Wien] berryPI code

2015-09-09 Thread Elias Assmann
-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 Thanks everybody for chiming in :-). On 09/09/2015 06:36 PM, Víctor Luaña Cabal wrote: > grep -B 5 -A 5 Id: SRC_w2w/{almgen.F,l2mmn.f,main.f} That is very useful in many cases (or just ‘-C 5’, FWIW), but in this case, the one line is really all that

Re: [Wien] berryPI code

2015-09-09 Thread Víctor Luaña Cabal
>> grep Id: SRC_w2w/{almgen.F,l2mmn.f,main.f} Let me explain a little the command by Elias: grep Id: SRC_w2w/{almgen.F,l2mmn.f,main.f} --- - 1 1 1: text to find 2: set of files to explore. Three files in this case. A even improved

Re: [Wien] berryPI code

2015-09-09 Thread nilofar hadaeghi
The output is exactly what has been mentioned in the Gavin Abo's mail as is copied below: /usr/local/codes/wien2k/v14.2/SRC_w2w/almgen.F:!!! $Id: almgen.F 167 2014-02-03 09:43:33Z assmann $ /usr/local/codes/wien2k/v14.2/SRC_w2w/l2mmn.f:!!! $Id: l2mmn.f 167 2014-02-03 09:43:33Z assmann $

Re: [Wien] berryPI

2015-09-09 Thread nilofar hadaeghi
t] im Auftrag von Sheikh Jamil > Ahmed [sahm...@lakeheadu.ca] > Gesendet: Dienstag, 8. September 2015 23:06 > An: A Mailing list for WIEN2k users > Betreff: Re: [Wien] berryPI > > I would like to add that EuTiO3 seems to be a multiferroic compound with > ground state being

Re: [Wien] berryPI

2015-09-08 Thread Oleg Rubel
___ > Von: wien-boun...@zeus.theochem.tuwien.ac.at > [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Oleg Rubel > [oru...@lakeheadu.ca] > Gesendet: Dienstag, 8. September 2015 01:03 > An: A Mailing list for WIEN2k users > Betreff: Re: [Wien] berryPI > >

Re: [Wien] berryPI

2015-09-08 Thread Oleg Rubel
To address your questions... > I4/mcm is centrosymmetric. I studied the tutorial related to GaN and it > helped me very much. So I conclude to calculate the difference in > polarization, two structures that at least one of them should not be > centrosymmetric are needed, Is it correct? That’s

Re: [Wien] berryPI code

2015-09-08 Thread nilofar hadaeghi
I tried to implement this run this command :x w2w -up -so but I again faced the following error: forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PCRoutineLine Source w2wc 0042E242 almgen_ 120

Re: [Wien] berryPI code

2015-09-08 Thread Oleg Rubel
I afraid you need to dig into the source code of w2w and see what is going on in these lines. Oleg > On Sep 8, 2015, at 17:57, nilofar hadaeghi wrote: > > I tried to implement this run this command :x w2w -up -so > but I again faced the following error: > > forrtl:

Re: [Wien] berryPI

2015-09-08 Thread Sheikh Jamil Ahmed
I would like to add that EuTiO3 seems to be a multiferroic compound with ground state being antiferromagnetic- paraelectric system (I4/mcm). Then, under some compressive or tensile epitaxial strain, several types of transition is possible (For example, antiferromagnetic- ferroelectric or

Re: [Wien] berryPI

2015-09-08 Thread ddsfu
tut of Inorganic and Analytical Chemistry >> > Johannes Gutenberg - University >> > 55099 Mainz >> > and >> > Max Planck Institute for Chemical Physics of Solids >> > 01187 Dresden >> > ____________ >> > V

Re: [Wien] berryPI code

2015-09-06 Thread Oleg Rubel
The error suggests that "x w2w -so -up" did not go through. Please try to run this command manually in the same directory, just to confirm the error. Also there is a trace back information in your segfault report. I would go into specified lines of the sources code and look for hints. I assume