[SIESTA-L] reg ribbon

Dear all, I relaxed the structure of germanium nanoribbon, but buckling was not observed in this case. What is wrong with the script? The script is attached herein. ... amar Ge.fdf Description: Binary data

Re: [SIESTA-L] reg: compiling xv2xsf

Thanks for your kind help ! ... a.bahadur On 14 February 2014 23:03, Sanjeev Gupta wrote: > use simple fortran code and compile > > > On Fri, Feb 14, 2014 at 9:25 AM, Dr. Amar Bahadur wrote: > >> Dear siesta users, >>

[SIESTA-L] reg: compiling xv2xsf

Dear siesta users, How do I compile xv2xsf.f ? ... a.bahadur

[SIESTA-L] Reg: gnubands

Dear users, While applying command; amar@amar-Inspiron-660s:~/ppt$ *gnubands < Si.bands | tee band.out* STOP Dimensions in gnubands too small I got following message. How can i solve this. ... a.bahadur

Re: [SIESTA-L] reg: lattice constant and lattice vectors optimization

Thanks for your kind reply sir. ... a.bahadur On 12 February 2014 02:01, I. Camps wrote: > In your log file. > On 11 Feb, 2014 5:11 PM, "Dr. Amar Bahadur" wrote: > >> Dear Users, >> As mentioned in Siesta Manual, for Lattice

Re: [SIESTA-L] reg: lattice constant and lattice vectors optimization

this information is printed for every step. > > 2. In your .STRUCT_OUT file - the last step lattice vectors are > printed at the top > > 3. In your .STRUCT_NEXT_ITER file > > > > Kausala > > > > *From:* siesta-l-requ...@uam.es [mailto:siesta-l-requ..

[SIESTA-L] reg: lattice constant and lattice vectors optimization

Dear Users, As mentioned in Siesta Manual, for Lattice vectors and Lattice constant optimization the flag MD.VariableCell .True. is used. If I use this, where & in which file i will got optimized lattice vectors and lattice constant ? ... a.bahadur

Re: [SIESTA-L] reg: mesh cutoff error

Many thanks for kind reply sir. == Dr. Amar Bahadur (Department of Physics) Kamla Nehru Institute of Physical and Social Sciences, Sultanpur- 228 118 (U.P.) INDIA Email: amar.b@gmail.com Mob.-+91-9451431428

[SIESTA-L] reg: mesh cutoff error

Dear users, While optimizing mesh cutoff I got following error message: Please suggest for correction. siesta: == Begin CG move = 0 == outcell: Unit c

Re: [SIESTA-L] reg: lattice constant optimization of ASiNR

Thank you for your kind reply. Would you please tell me the lattice vectors decrease only in Z- direction? On 2 January 2014 11:28, Bin Ho wrote: > Dear Dr Amar > I think Dr U A Bahadur was right, you should decrease your unit cell vector > Mr Bin > Vào 02-01-2014 11:29, "

Re: [SIESTA-L] reg: lattice constant optimization of ASiNR

t; > Dr U S Sharma > > > On Tue, Dec 31, 2013 at 7:19 PM, Dr. Amar Bahadur > wrote: > > Dear Siesta users, > >While optimizing lattice constant (3.20) for > > Armchair Silicon Nanoribbon, I got fo

[SIESTA-L] reg: lattice constant optimization of ASiNR

Dear Siesta users, While optimizing lattice constant (3.20) for Armchair Silicon Nanoribbon, I got following error message as: -- siesta: == Begin CG move = 0

Re: [SIESTA-L] regarding k point sampling

/1001.4407.pdf > > hope it helps. > > regards, > sonu > IITD > > > > > > * * > > > On Fri, Sep 20, 2013 at 10:07 AM, Dr. Amar Bahadur > wrote: > >> >> Dear siesta users, >>

[SIESTA-L] regarding k point sampling

Dear siesta users, Is there any helpful link that could provide the k-point sampling of graphene nanoribbon? -- Kind Regards. == Dr. Amar Bahadur (Department of Physics) Kamla Nehru Institute of Physical and Social Sciences, Sultanpur- 228 118

[SIESTA-L] k- point sampling

? Please help ! -- Kind Regards. == Dr. Amar Bahadur (Department of Physics) Kamla Nehru Institute of Physical and Social Sciences, Sultanpur- 228 118 (U.P.) India Email: amar.b@gmail.com Mob.-+91-9451431428

Re: [SIESTA-L] DOS ploting

-- Kind Regards. ========== Dr. Amar Bahadur (Department of Physics) Kamla Nehru Institute of Physical and Social Sciences, Sultanpur- 228 118 (U.P.) India Email: amar.b@gmail.com On 28 April 2013 18:53, Drogar wrote: > hello every > > I have compiled the eig2dos.f with gfortran and I get the

[SIESTA-L] Regarding error in converting .band into .dat file

*. Please help to correct possible error. -- Kind Regards. == Dr. Amar Bahadur (Department of Physics) Kamla Nehru Institute of Physical and Social Sciences, Sultanpur- 228 118 (U.P.) India Email: amar.b@gmail.com Mob.-+91-9451431428, 9044160486 agnr.fdf Description: Binary

[SIESTA-L] Reg: FZGNR .fdf

downloaded from link: http://www.cmmp.ucl.ac.uk/~lev/codes/lev00/graphene.fdf . If you could explain what and where I write to fold (single/double fold) the 22- GNR and apply Electric field parallel and perpendicular to the FGNR. -- Kind Regards. == Dr. Amar Bahadur (Department of

Re: [SIESTA-L] Reg: run siesta

Dear Sir, Many thanks for your help. Kind Regards. == Dr. Amar Bahadur (Department of Physics) Kamla Nehru Institute of Physical and Social Sciences, Sultanpur- 228 118 (U.P.) India Email: amar.b@gmail.com Mob.-+91-9451431428, 9044160486 On 13 May 2012 03:33

[SIESTA-L] Fwd: thanks for the help

Dear Sir, Many thanks for your cooperation and help. Kind Regards. == Dr. Amar Bahadur (Department of Physics) Kamla Nehru Institute of Physical and Social Sciences, Sultanpur- 228 118 (U.P.) India Email: amar.b@gmail.com Mob.-+91-9451431428, 9044160486