Re: [SIESTA-L] Error while running with LDAU option

Hi I have figure out the issue. Thanks. On Sat, Jun 25, 2016 at 10:16 AM, Anju Saroha wrote: > Dear Siesta users, > > I am using siesta-trunk-515 and in that I tried a test run for *Fe using > U parameter*. > > While running, it is giving an error *"not enough shells"* though the > same input

[SIESTA-L] Error while running with LDAU option

Dear Siesta users, I am using siesta-trunk-515 and in that I tried a test run for *Fe using U parameter*. While running, it is giving an error *"not enough shells"* though the same input file* without U parameter runs well*. Can somebody please let me know the possible mistake I may have done? A

[SIESTA-L] temperature effect

Dear Siesta and Transiesta users, I decide to calculate the conductance in different temperature but there is a doubt for me I must include the temperature effect in the geometry optimization or it is sufficient to change it just in the Transiesta calculations? Best, Anita

[SIESTA-L] Hybrid functionals

Dear ALL, I read in the manual for siesta 4.0b-485 that the BLYP xc.functional can be used in SIESTA. Will the B3LYP xc.functional be added for future versions? Thanks, -- Matias Matias Soto C. Ph.D. Canditate Materials Science and NanoEngineering Rice University On Wed, Feb 17, 2016 at 5:36 AM

Re: [SIESTA-L] Parallel compile and run

Mahmood, There is only a ONE right manual: the corresponding one to the version you are trying to compile/use. Take a look in the DOCS folder inside the SIESTA distro: there is a SIESTA.TEX file. Compiling in using LATEX you will get THE RIGHT ONE. Also, in the SIESTA distro, there is a folder S

Re: [SIESTA-L] Parallel compile and run

>There’s an appendix (16) on parallel siesta in the documentation (page 131 in doc v.492), which explains >many things including compilation, and additional libraries required. The users gave me siesta-3.2-manual which is dated as March-24-2013 and has 124 pages! Please let me know which manual i

Re: [SIESTA-L] Parallel compile and run

There’s an appendix (16) on parallel siesta in the documentation (page 131 in doc v.492), which explains many things including compilation, and additional libraries required. Arthur > On 24 Jun 2016, at 15:04, Mahmood Naderan wrote: > > OK. It seems that it uses the serial version only.. >

Re: [SIESTA-L] Parallel compile and run

OK. It seems that it uses the serial version only.. mahmood@cluster:siesta-test$ mpirun -np 4 siesta < file.fdf Siesta Version: SIESTA_VERSION Architecture : SIESTA_ARCH Compiler flags: FFLAGS SERIAL version * Running in serial mode >> Start of run: 24-JUN-2016 17:31:30 Siesta Version: SIEST