Re: [Wien] Energy vs Volume is linear!

Hello Marzieh, I took the freedomn to use your data to test a little fitting procedure I just wrote. I tried to fit parameters a, b, c of the function y=a(x-b)**2+c to your data. The fit crashed - probably like the one you may have used - when presented the data and asked to fit the parabola

Re: [Wien] Energy vs Volume is linear!

On Wed, Sep 09, 2015 at 10:49:57AM +0200, pieper wrote: > I took the freedomn to use your data to test a little fitting procedure > I just wrote. I tried to fit parameters a, b, c of the function > y=a(x-b)**2+c > to your data. > > The fit crashed - probably like the one you may have used - when

Re: [Wien] berryPI

If you check Figure 2 of PhysRevLett.109.267602, you will find that there is NO polarization in I4/mcm ! and in the PhysRevLett.97.267602 you find "... the crystallographic symmetry becomes P4/mm", now compare this to the Fig.2 of the first reference, what do you see ? Ciao Gerhard DEEP

Re: [Wien] EFG dependence on magnetic field

Did you check how much the energy is changed if you apply an external field of 8 T the Bohr magneton is approximately 58 x 10^-6 eV / T 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

Re: [Wien] EFG dependence on magnetic field

kindly tell how i would get master in wien 2kif you have any simple way to tell On Monday, September 7, 2015 1:27 PM, Muhammad Sajjad wrote: Thank you veru much Dear Gavin On Mon, Sep 7, 2015 at 11:25 AM, Gavin Abo wrote: Yes On

[Wien] Serial installation of WIENNCM package

Dear all, I am not able to install(serial installation) WIENNCM package in my system. To compile the WIENNCM I have used the following OPTIONS file , current:FOPT:-FR -mp -w -I/opt/intel/mkl/include current:FPOPT:-FR -mp -w -I/opt/intel/mkl/include

Re: [Wien] Segmentation fault in Supercell Calculation

kindly tell how i would get master in wien 2kif you have any simple way to tell On Wednesday, July 29, 2015 2:00 AM, Laurence Marks wrote: You have the wrong blacs for openmpi, please use the Intel link advisor I sent to work out what you need. It looks

Re: [Wien] Need your help

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

Re: [Wien] EFG dependence on magnetic field

Dear Fecher Sorry I can not understand about which energy your are asking about. My intention was to see B effects on EFG. By the way Without B_ext TOTAL ENERGY IN Ry = -89574.89353469 with B_ext TOTAL ENERGY IN Ry = -89574.89351208 On Wed, Sep 9, 2015 at 1:14 PM, Fecher, Gerhard

[Wien] (no subject)

Dear Wien2k Users I am trying to do minimization. I ran the scf with -fc 1 and resultant forces are less than 5 i.e. these are: GGA.scfm::FOR001: 1.ATOM 0.000201 0.00 0.00 0.00 total forces GGA.scfm::FOR002: 2.ATOM 0.00 0.00 0.00

Re: [Wien] k-points of doped material

kindly tell how i would get master in wien 2kif you have any simple way to tell On Monday, July 27, 2015 6:49 AM, delamora wrote: #yiv7449270628 #yiv7449270628 -- P {margin-top:0;margin-bottom:0;}#yiv7449270628 As I said, the first structure is F (press f3 in

Re: [Wien] EFG dependence on magnetic field

Dear Fecher Sorry I can not understand about which energy your are asking about. My intention was to see B effects on EFG. Without B_ext By the way with B_ext TOTAL ENERGY IN Ry = -89574.89351208 On Wed, Sep 9, 2015 at 1:14 PM, Fecher, Gerhard wrote: > Did you check

Re: [Wien] berryPI code

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

[Wien] Si under strain

Dear user I computed Si BS for the structure (scfmbj.struct) attached herewith. When I apply strain (a+a*0.01, b, c-c*0.01) then symmetry changes (space group 1_P1). WIth this group calculations does not run every times QTLB error appears and I have done my best to apply each solution for it.

[Wien] SOC in parallel

​Dear users I am trying to run my calculation in the presence of spin-orbit interaction But i have a problem as follow: In the first cycle, after LAPWSO running, i observed this error: A2B0.5C0.klist: No such file or directory (my compound is A2B0.5C0.5, but the name in first of this line

Re: [Wien] berryPI code

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

Dear Gerhard, If I understand correctly, the assumption about the structures of EuTiO3 in PhysRevLett.97.267602 is not accurate enough. The only consider the ground state to be Pm3_m and then do a compression study with P4/mm. PhysRevLett.109.267602 on the other hand pointed that the structure of

Re: [Wien] berryPI code

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

Dear Fecher, Gerhard your recommended papers have been carefully studied. I understood that in this compound, different structural phases whether for the unstrained or strained states can be occurred among which just the ones whose space groups are not centrosymmetric would be meaningful to

Re: [Wien] berryPI code

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

-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

-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

>> 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] Si under strain

Did you send the wrong scfmbj.struct? At least for me, "x nn" of WIEN2k 14.2 gives WARNINGS that the struct file is not okay. username@computername:~/wiendata/scfmbj$ ls scfmbj.struct username@computername:~/wiendata/scfmbj$ x nn specify nn-bondlength factor: (usually=2) [and optionally

Re: [Wien] berryPI code

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

Dear Pleg Rubel and Sheikh Jamil Ahmed I really appreciate your attention and guidance. I was really confused and you helped me a lot. Best regards, N.Hadaeghi On Wed, Sep 9, 2015 at 2:24 AM, Fecher, Gerhard wrote: > If you check Figure 2 of PhysRevLett.109.267602,