Re: [SIESTA-L] siesta-4.1-b1: /bin/sh: FoX/FoX-config: No such file or directory

Try including this line in your arch.make. FC_SERIAL = Ifort Best regards Ricardo -- Dr. Ricardo Faccio Prof. Agregado de Física Av. Gral. Flores 2124. CC 1157. CP 11800. Phone: + 598 2 924 9859 Fax: + 598 2 924 1906 Web: http://cryssmat.fq.edu.uy/ricardo/ricardo.htm >

[SIESTA-L] transiesta compilation error: m_ts_voltage.F90:86: undefined reference to `ts_ncdf_voltage_asassert_

Best regards Ricardo -- ----- Dr. Ricardo Faccio Prof. Agregado de Física (Assoc. Prof.) Mail: Cryssmat-Lab., Cátedra de Física, DETEMA Facultad de Química, Universidad de la República Av. Gral. Flores 2124, C.C. 1157 C.P. 11800, Montevideo, Uruguay. E-mai

Re: [SIESTA-L] SIESTA-Getting negative phonon frequency.

1 WriteKpoints true PAO.Basis -- --------- Dr. Ricardo Faccio Prof. Adjunto de Física Mail: Cryssmat-Lab., Cátedra de Física, DETEMA Facultad de Química, Universidad de la República Av. Gral. Flores 2124, C.C. 1157 C

Re: [SIESTA-L] siesta 3.1 compilation

Dear Giacomo Did you tried to compile with a lower optimization level? -o1 for example? Regards Ricardo -- Dr. Ricardo Faccio Prof. Adj. de Física Av. Gral. Flores 2124. CC 1157. CP 11800. Phone: + 598 2 924 9859 Fax: + 598 2 924 1906 Web: http://cryssmat.fq.edu.uy/ricardo

Re: [SIESTA-L] Off-topic: Vesta

es not seem to > work. > Yours, > > Eric. > > On 04/06/2011 09:52 AM, Ricardo Faccio wrote: >> Hi Marcos >> I think that you procedure is fine. The problem with vesta is that it >> needs yo save changes by step. I mean, first Open your file and remove >&

Re: [SIESTA-L] Off-topic: Vesta

a different cif file. Finally load it and apply the symmetry, if you want, and get another cif file. If you have further problems send me your sf and i'll try to check it Regards Ricardo Dr. Ricardo Faccio Prof. Adj. de Física Av. Gral. F

Re: [SIESTA-L] Off-topic: Vesta

Hi Marcos I'm using vesta too Regards Ricardo Dr. Ricardo Faccio Prof. Adj. de Física Av. Gral. Flores 2124. CC 1157. CP 11800. Phone: + 598 2 924 9859 Fax: + 598 2 924 1906 Web: http://cryssmat.fq.edu.uy/ricardo/ricard

Re:Re: [SIESTA-L] can anyone help me solve the problem in runing siesta

> > Mehmet Topsakal (Ph.D. Student) > UNAM-Institute of Materials Science and Nanotechnology. > Bilkent University. 06800 Bilkent, Ankara/Turkey > Tel: 0090 312 290 3527 ; Fax: 0090 312 266 4365 > http://www.researcherid.com/rid/A-5015-2010 > --

Re: [SIESTA-L] how to set PAO.Energyshift?

Ricardo ---- Dr. Ricardo Faccio Prof. Adj. de Física Av. Gral. Flores 2124. CC 1157. CP 11800. Phone: + 598 2 924 9859 Fax: + 598 2 924 1906 Web: http://cryssmat.fq.edu.uy/ricardo/ricardo.htm - El 19/01/2011, a las 10:05, lin xiao escribió: De

Re: [SIESTA-L] How to calculate vibrational frequencies of molecule with Siesta program?

-2007/Exercises-Lyon07.zip Good luck Ricardo - Dr. Ricardo Faccio Prof. Adjunto de Física Mail: Cryssmat-Lab., Cátedra de Física, DETEMA Facultad de Química, Universidad de la República Av. Gral. Flores 2124

Re: [SIESTA-L] pdosxml

Hi Andrea What is your siesta version? And your makefile? Some 2.0.x version had problems with the XML printing. And it would fixed With a patch... But first we must know your siesta version. Best regards Ricardo Dr. Ricardo Faccio Prof. Adj. de

Re: [SIESTA-L] an error about converting Filename.WFSX to si2x1h.WFS

Hi move your case.WFSX file to WFSX and then execute wfsx2wfs and you will obtain an WFS file, now move this file to case.WFS Regards Ricardo - Dr. Ricardo Faccio Prof. Adjunto de Física Mail: Cryssmat-Lab., Cátedra de

Re: [SIESTA-L] ferrimagnetic state

Hi Use the block DM.InitSpin (see userguide) and initialize the magnetic moment for every magnetic atom according to your needs. Regards Ricardo Dr. Ricardo Faccio Prof. Adj. de Física Av. Gral. Flores 2124. CC 1157. CP 11800. Phone: + 598 2 924

Re: [SIESTA-L] Band Gap Help

a converged calculation then you proceed to a last SCF where the exchange-potential and correlation-potential is modified, correcting the band gap in a single-point. Regards Ricardo - Dr. Ricardo Faccio Prof. Adjunto de

Re: [SIESTA-L] Band Gap Help

added to the new version WIEN2k. I fastly tested rutile and antase, finding Egap= 2.73 eV and 3.04 eV respectively It is efficient and parameter free (in difference to DFT+U). Best regards Ricardo ----- Dr. Ricardo Faccio Prof.

Re: [SIESTA-L] BSSE and pi-stacking

hat I should use TZP >>> and BBSE. I have tried with TZP, but the results do not improve >>> respect to DZP. However, I have searched in literature, and to apply >>> BSSE could solucionate my problem. >>> In the SIESA-list I have not found how to optimize with BS

Re: [SIESTA-L] Re: LDA+U

rsion. Have you tried it to correct the underestimation of the >> gaps >> of nanotubes and graphene systems? or you just want iti for d metals? >> >> Best regards, >> >> pablo >> >> >> > -- --

Re: [SIESTA-L] new split options error

May 25, 2010 at 5:55 PM, Ricardo Faccio wrote: >> Sorry, the optimization level should not exceed -O2 >> rd's >>> Hi Carlos >>> What level of optimization did you use for the compilation? Remember >>>

Re: [SIESTA-L] new split options error

Sorry, the optimization level should not exceed -O2 rd's > Hi Carlos > What level of optimization did you use for the compilation? Remember with > intel/fc/mkl you need at most -O2. > Regards > Ricardo > ------

Re: [SIESTA-L] band-structure of supercell

supercell diract point is still present at (1/3, 1/3, 0), but you can check how Dirac point moves into Gamma point when supercells are multiple of three (eg: 3x3 and, 6x6 supercells). Best regards Ricardo - Dr. Ricardo

Re: [SIESTA-L] transiesta question: periodicity of electrodes

. Dr. Ricardo Faccio Prof. Adjunto de Física Mail: Cryssmat-Lab., Cátedra de Física, DETEMA Facultad de Química, Universidad de la República Av. Gral. Flores 2124, C.C. 1157 C.P. 11800, Montevideo, Uruguay. E-mail: rfac

[SIESTA-L] transiesta question: periodicity of electrodes

Best regards Ricardo - Dr. Ricardo Faccio Prof. Adjunto de Física Mail: Cryssmat-Lab., Cátedra de Física, DETEMA Facultad de Química, Universidad de la República Av. Gral. Flores 2124, C.C. 1157 C.P.

Re: [SIESTA-L] how to get the magnetic moment of one system by siesta?

You need to perform a spin-polarized calculation, but its difficult to help you without any information regarding your system regards ricardo - Dr. Ricardo Faccio Prof. Adjunto de Física Mail: Cryssmat-Lab., Cátedra de

Re: Re: [SIESTA-L] VdW XC problem

PPFLAGS_MPI) - Dr. Ricardo Faccio Prof. Adjunto de Física Mail: Cryssmat-Lab., Cátedra de Física, DETEMA Facultad de Química, Universidad de la República Av. Gral. Flores 2124, C.C. 1157 C.P. 11800, Montevideo, Uruguay. E-mail: rfac...@fq.edu.uy Phone: 598 2 924 98 59

Re: [SIESTA-L] manual of SIESTA LDAU

Hi The Manual is in Tex format, you must go to corresponding folder and then use some Latex2pdf tool to build your manual in pdf format. Regards Ricardo - Dr. Ricardo Faccio Prof. Adjunto de Física Mail: Cryssmat-Lab