Re: [Wien] DSTART error

2015-11-24 Thread Rajneesh Chaurasiya
i have completed the init_lapw successfully but when i run_lapw then the following error come in to existence. which i have shown through the attached file. so please help me what are the problem in my calculation On Tue, Nov 24, 2015 at 2:40 PM, Rajneesh Chaurasiya <rajnano2...@gmail.com>

[Wien] DSTART error

2015-11-24 Thread Rajneesh Chaurasiya
Dear Sir, currently i have started to work on the double perovskite material. so during initialization i faces some problem with dstart error whose case.struct file has been attached with this mail so please help me to solve this problem. bzwo.struct Description: Binary data

[Wien] scf2forces

2016-02-12 Thread Rajneesh Chaurasiya
Dear sir, I installed the phonopy package for phonon calculation. I have used the hexagonal ZnO structure for phonon calculation so i make a supercell (2*2*2) and initialize the structure. after initialization it required to find the force on the each atom so used scf2forces but it showing some

[Wien] scf2forces

2016-02-12 Thread Rajneesh Chaurasiya
Dear Gavin, I have installed newer version of phonopy package https://sourceforge.net/projects/phonopy/files/phonopy/phonopy-1.10/phonopy-1.10.0.tar.gz/download and it required the scf2forces which i get from http://www.wien2k.at/reg_user/unsupported/ but it showing the error, which i have seen

[Wien] Fwd: scf2forces

2016-02-12 Thread Rajneesh Chaurasiya
Dear sir, I installed the phonopy package for phonon calculation. I have used the hexagonal ZnO structure for phonon calculation so i make a supercell (2*2*2) and initialize the structure. after initialization it required to find the force on the each atom so used scf2forces but it showing some

Re: [Wien] scf2forces

2016-02-16 Thread Rajneesh Chaurasiya
so please check whether this is correct or not.. please suggest your suggestion.. On Sat, Feb 13, 2016 at 12:38 PM, Rajneesh Chaurasiya <rajnano2...@gmail.com > wrote: > > > Dear Gavin, > > I have installed newer version of phonopy package > https://sourceforge.net/proj

[Wien] phonopy

2016-02-19 Thread Rajneesh Chaurasiya
Dear gavin, I have modified the .bashrc file, which i am attaching through this mail and also the some one image file which contains the file inside the python folder. please find the attached files and give your suggestions.. bashrc Description: Binary data

Re: [Wien] scf2forces

2016-04-11 Thread Rajneesh Chaurasiya
me/IITJHOME/ambeshst/win2k13mpi/python/lib/python2.7/site-packages/matplotlib-1.5.0-py2.7-linux-x86_64.egg/matplotlib/fontconfig_pattern.py", line 25, in from pyparsing import Literal, ZeroOrMore, \ ImportError: No module named pyparsing On Wed, Mar 30, 2016 at 4:15 PM, Rajneesh Chaurasiya

Re: [Wien] scf2forces

2016-03-29 Thread Rajneesh Chaurasiya
-wien2k]$ phonopy --wien2k -c NaCl.struct -d --dim="2 2 2" Please aware me for my mistakes On Sat, Feb 20, 2016 at 12:14 PM, Rajneesh Chaurasiya <rajnano2...@gmail.com > wrote: > > Dear gavin, > > I have modified the .bashrc file, which i am attaching through this mail &

Re: [Wien] scf2forces

2016-03-30 Thread Rajneesh Chaurasiya
hon setup.py install On Tue, Mar 29, 2016 at 3:44 PM, Rajneesh Chaurasiya <rajnano2...@gmail.com> wrote: > Dear Gavin, > > I think, I installed the Phonopy successfully and set the Path correctly. > but when i give the command > > [ambeshst@IITJ_HPC tests]$ phono

Re: [Wien] scf2forces

2016-03-29 Thread Rajneesh Chaurasiya
%s contains only forces of %d atoms" % ( ^ SyntaxError: invalid syntax Please give me your ideas why it is showing this error. On Tue, Mar 29, 2016 at 11:39 AM, Rajneesh Chaurasiya <rajnano2...@gmail.com > wrote: > Dear Gavin, > > I have again ins

[Wien] Phonopy

2016-04-27 Thread Rajneesh Chaurasiya
en created. _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| -- Thanks & Regards Rajneesh Chaurasiya Junior Research Fellow IIT,Jodhpur, India Mob. No. +91-9584499697 +91-7610950803 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listin

[Wien] Phonopy

2016-04-27 Thread Rajneesh Chaurasiya
this steps the erorrs looks like... -- Thanks & Regards Rajneesh Chaurasiya Junior Research Fellow IIT,Jodhpur, India Mob. No. +91-9584499697 +91-7610950803 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theoche

[Wien] Boltztrap installtion

2016-04-25 Thread Rajneesh Chaurasiya
Dear Sir, Please suggest me steps used to install a Boltztrap package... Thank you.. -- Thanks & Regards Rajneesh Chaurasiya Junior Research Fellow IIT,Jodhpur, India Mob. No. +91-9584499697 +91-7610950803 ___ Wien mailing list

Re: [Wien] Phonopy

2016-05-01 Thread Rajneesh Chaurasiya
verified this problem in your given examples of NaCl and SrTiO3. So can you explain this problem in more details??? Thank you On Wed, Apr 27, 2016 at 2:29 PM, Rajneesh Chaurasiya <rajnano2...@gmail.com> wrote: > Dear Sir, > > I have computed the phonon spectrum of example of

Re: [Wien] scf2forces

2016-04-21 Thread Rajneesh Chaurasiya
On Mon, Apr 11, 2016 at 8:19 PM, Rajneesh Chaurasiya <rajnano2...@gmail.com> wrote: > > Dear Sir, > I installed the phonopy version 10.0 successfully but i put the command > line it showing the error like this. > Please suggest me. > > [ambeshst@IITJ_HPC NaCl-wien2k]$ phon

Re: [Wien] Phonopy

2016-05-07 Thread Rajneesh Chaurasiya
theory used to generate the structS file? Why these 18 strcutS generate in my case? While i have only four different atom. Thank You On Sun, May 1, 2016 at 1:11 PM, Rajneesh Chaurasiya <rajnano2...@gmail.com> wrote: > Dear Gavin, > Are you sure that after changing the space group

[Wien] UNPHYSICAL RMT of atom

2017-01-31 Thread Rajneesh Chaurasiya
value. i also searched in your mailing but same problem found by some other users but i could not find the proper solution. I have seen the .struct file in VESTA which is looking fine as per my knowledge. So please suggest me where i did wrong in calculation. - Thanks & Regards Rajn

Re: [Wien] Electric field induced electronic properties

2017-02-24 Thread Rajneesh Chaurasiya
Dear Sir, I want to compute the electronic properties of monolayer means how the band gap of monolayer are changes with the applied electric field. link of reference paper also attached in the previous mail. Thank you.. On Mon, Feb 20, 2017 at 9:50 AM, Rajneesh Chaurasiya <rajnano2...@gmail.

[Wien] Electric field induced electronic properties

2017-02-19 Thread Rajneesh Chaurasiya
in the wien2k code? if its possible, then how to compute please tell me little bit about it.. thank you -- Thanks & Regards Rajneesh Chaurasiya Research Scholar IIT Jodhpur, India Mob. No. +91-9584499697 +91-7610950803 ___ Wien mailing list

[Wien] FOURIR2 - Error

2017-02-14 Thread Rajneesh Chaurasiya
: .070052345000 CTEST: .948497 LAPW0 END LAPW1 ENDFOURIR2 - Error* please suggest me the possible reason... -- Thanks & Regards Rajneesh Chaurasiya Research Scholar IIT Jodhpur, India Mob. No. +91-9584499697 +91-7610950803 ___

[Wien] wien2k

2017-02-11 Thread Rajneesh Chaurasiya
i am using the same input parameter reported in published paper.. these all above papers used wien2k code to compute the properties... What will be the possible reason? -- Thanks & Regards Rajneesh Chaurasiya Research Scholar IIT Jodhpur, India Mob. No. +91-9584499697

[Wien] x space -c

2016-11-17 Thread Rajneesh Chaurasiya
of the InN is attached through this mail. Before this, i never face such types of problem. so please tell me where is my mistakes -- Thanks & Regards Rajneesh Chaurasiya Research Scholar IIT Jodhpur, India Mob. No. +91-9584499697 +91-7610950803 InN44.cif Description: CIF chemical

Re: [Wien] volume optimization

2016-12-14 Thread Rajneesh Chaurasiya
Dear All, My system is face centered cubic Fm-3m and .ps attached through this mail thank you On Tue, Dec 13, 2016 at 5:00 PM, Rajneesh Chaurasiya <rajnano2...@gmail.com> wrote: > Dear all. > > I have optimised the cubic structure by calculating the total energy with > v

[Wien] volume optimization

2016-12-13 Thread Rajneesh Chaurasiya
& Regards Rajneesh Chaurasiya Research Scholar IIT Jodhpur, India Mob. No. +91-9584499697 +91-7610950803 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-

[Wien] x optic error

2016-12-14 Thread Rajneesh Chaurasiya
00403289 Unknown Unknown Unknown this error is occurs when i give the command x optic. in this calculation we have used 12 core and 144 processor. the procedure which i follow for optical properties is x kgen x lapw1 x lapw2 -fermi x optic -- Thanks & Regards Rajn

[Wien] mBJcalculation

2017-01-06 Thread Rajneesh Chaurasiya
answer of this question please let me know.. Thank you all -- Thanks & Regards Rajneesh Chaurasiya Research Scholar IIT Jodhpur, India Mob. No. +91-9584499697 +91-7610950803 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

[Wien] L2main - QTL-B Error

2016-12-27 Thread Rajneesh Chaurasiya
varied from 7 to 6 but i could not initialize. so please give me idea why *L2main - QTL-B Error *is occuring by increasing the number of Kpoints how we can resolve this problem. -- Thanks & Regards Rajneesh Chaurasiya Research Scholar IIT Jodhpur, India Mob. No. +91-9584499697

[Wien] negative fermi energy

2017-05-14 Thread Rajneesh Chaurasiya
Dear Sir, I have optimized monolayer structure of HgS using LDA method and computed electronic band structure, which shows the metallic character but i found negative value of Fermi energy. So what is the meaning of negative Fermi energy? Thank you -- Thanks & Regards Rajneesh Chaura

[Wien] overflow on array size calculation

2017-05-20 Thread Rajneesh Chaurasiya
ards Rajneesh Chaurasiya Research Scholar IIT Jodhpur, India Mob. No. +91-9584499697 +91-7610950803 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:

Re: [Wien] Installation problem

2017-10-02 Thread Rajneesh Chaurasiya
in the corresponding SRC_* directory for the compilation log and more info on any compilation problem. On Mon, Oct 2, 2017 at 6:29 PM, Rajneesh Chaurasiya <rajnano2...@gmail.com> wrote: > Dear Wien2k users, > > I am installing Wien2k 17.1 in cluster using gfortran compiler a

[Wien] Installation problem

2017-10-02 Thread Rajneesh Chaurasiya
: *** [ncmsymmetry] Error 1 Check file compile.msg in the corresponding SRC_* directory for the compilation log and more info on any compilation problem. -- Thanks & Regards Rajneesh Chaurasiya Research Scholar IIT Jodhpur, India Mob. No. +91-9584499697 +91-761095

Re: [Wien] Installation problem

2017-10-03 Thread Rajneesh Chaurasiya
compile.msg in this directory done. Compile time errors (if any) were: make[1]: *** [lapw0] Error 1 make: *** [seq] Error 2 grep: No match. grep: No match. On Tue, Oct 3, 2017 at 11:16 AM, Rajneesh Chaurasiya <rajnano2...@gmail.com> wrote: > Dear Sir, > > After your suggesti