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] MSR1a X mini

2016-01-28 Thread Luis Ogando
Dear Prof. Marks and Prof. Blaha, Thank you very much for your comments. All the best, Luis 2016-01-28 12:54 GMT-02:00 Peter Blaha : > For sure there can be examples where the old min_lapw is faster, but > experience is that usually run -min

Re: [Wien] Initialization with spin-orbit

2016-01-28 Thread Peter Blaha
I can verify the problem. However, I could not find a fix quickly. Since I'm very busy in the next 2 weeks, it may take some time to debug this completely. As mentioned before, when SO does not change symmetry (you can see this in outsymso file if all operations are either type A or B), you

Re: [Wien] changing EXC-POT

2016-01-28 Thread Peter Blaha
Yes, of course. This is exactly the way to do it. On 01/28/2016 07:47 AM, emami seyyed amir abbas wrote: dear users I am trying to obtain electronic properties of a compound by using two exchange potential (pbe and engel-vosko). I first run a calculation by use GGA now is it possible to i just

[Wien] Basic question about DOS of onsite-hybrid functional calculation

2016-01-28 Thread tran
Hi, Yes, as you said, NE in case.in2 was not properly copied in case.in2eece. This is due to a bug in the script runeece_lapw. In runeece_lapw, replace these two lines set nocut=`head -2 $file.in2${complex} |tail -1 | cut -c 12-80` echo $emin $nocut >> $file.in2${complex}eece by these two

[Wien] GGA+U+SOC calculation

2016-01-28 Thread Subhasis Samanta
Dear all, I am using WIEN2k_14.1 version. I have *GGA+U* spin-polarized calculation. For performing the spin-orbit calculation can I use *runsp_lapw -orb -so* command ?. The main doubt is whether *-orb* switch is again needed to be added or not when I have already the *GGA+U* ground

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

[Wien] MSR1a X mini

2016-01-28 Thread Luis Ogando
Dear Wien2k community (and specially Prof. Marks), Is there any situation where the "old" "mini" may present a better performance than "MSR1a" or this is an almost impossible situation ? I am working with III-V semiconductors and their heterostructures. Sometimes I am trying to optimize the

Re: [Wien] GGA+U+SOC calculation

2016-01-28 Thread tran
runsp_lapw -orb -so If you omit -orb, then +U will not be applied. On Thu, 28 Jan 2016, Subhasis Samanta wrote: Dear all,    I am using WIEN2k_14.1 version. I have GGA+U spin-polarized calculation. For performing the spin-orbit calculation can I use  runsp_lapw -orb -so  command ?. The

Re: [Wien] MSR1a X mini

2016-01-28 Thread Laurence Marks
It's is not impossible, but my intuition is that it is more likely with hard problems involving d or f electrons. And, yes, I don't think it is good to fix the bulk, and don't expect it to save time. --- Professor Laurence Marks Department of Materials Science and Engineering Northwestern

Re: [Wien] Comparison between ab inito calculation and "measurement" result

2016-01-28 Thread pieper
Dear Seongiae, my two cents on this: Physics in general is about modeling some situation with as few and as simple assumptions, approximations and parameters as possible. If the model works, that is if the model behaves similar to the real thing, fine. As you observed: The confidence in the

Re: [Wien] Initialization with spin-orbit

2016-01-28 Thread Islam, Md F
Hi Prof. Blaha, Thanks for your reply. I have sent the structure to your email as you have mentioned. Regards, Fhokrul From: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha

Re: [Wien] MSR1a X mini

2016-01-28 Thread Peter Blaha
For sure there can be examples where the old min_lapw is faster, but experience is that usually run -min is faster than min_lapw. I have a different opinion about constraining positions. I'm using this very frequently and have no problems with it. But: don't be surprised if on these

[Wien] BerryPi

2016-01-28 Thread lokanath patra
Dear Users, I am trying to calculate born effective charge for Bi atom in BiFeO3. I followed the tutorial for GaAs as BiFeO3 is having non orthogonal lattice vectors. I used berrypi with -s option as it consists of magnetic ion. But after changing the position of Bi atom by 0.001, when I put the

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”