Re: [SIESTA-L] error in LDOS and PDOS
Hello Sarah and Oleksandr, Actually, the problem is that siesta is writing ' * ' instead of any negative value of the m quantum number (replacing * for -1 doesn't work, because * might mean also -2 or -3). You can either replace by hand every * for its real value (-1, -2, ...) in the .PDOS or add the following definition in your arch.make and recompile the code. DEF = -DWXML_INIT_FIX This should fix your problem. Regards, Pablo 2009/5/2 Oleksandr Voznyy : > Sarah, > I think the problem comes from "*" instead of "-1" in .pdos file. > Try to global replace * for -1 and run those programs again. > -- --- Pablo Aguado Puente pagu...@gmail.com
Re: [SIESTA-L] occupation
Hi All; when I running some insulator structure, some fractional occupation happens.how to avoid the fracitonal occupation ? Thanks
Re: [SIESTA-L] error in LDOS and PDOS
Hello Oleksandr and Pablo, Pablo, I wanted to calculate the PDOs over whole ranges of "m" therefore, I suppose that replacing "*" with -1 does not affect the result. If it is otherwise please let me know. What I am concerned about is that I have problem compiling the utilities with gfortran, for example, I can not compile "pdosxml" in the Util, since I receive errors as follows: gfortran -o pdos m_orbital_chooser.o m_pdos.o f2kcli.o pdos.o ../../Src/libxmlparser.a f2kcli.o: In function `__f2kcli_MOD_get_command_argument': f2kcli.F90:(.text+0xc2): undefined reference to `iargc_' f2kcli.F90:(.text+0x18e): undefined reference to `getarg_' f2kcli.F90:(.text+0x1d2): undefined reference to `getarg_' f2kcli.o: In function `__f2kcli_MOD_command_argument_count': f2kcli.F90:(.text+0x212): undefined reference to `iargc_' f2kcli.o: In function `__f2kcli_MOD_get_command': f2kcli.F90:(.text+0x232): undefined reference to `iargc_' f2kcli.F90:(.text+0x290): undefined reference to `getarg_' collect2: ld returned 1 exit status make: *** [pdos] Error 1 That is while I could compile Dr. Postnikov's tools easily. I know it may seems a personal problem, but I would be happy if you kindly let me know how to be able to compile the utils with gfort, while I have no privilage to have other compilers? Regards, Sarah
Re: [SIESTA-L] error in LDOS and PDOS
I'm using g95 in my computer, and the definition DEF = -DWXML_INIT_FIX in the arch.make fixes the problem, I can compile the pdosxml utility, and the .PDOS file resulting after the simulation doesn't have any * so you can also use fmpdos. Does this solution work for you? Pablo On Mon, May 4, 2009 at 12:04 PM, Sarah Lebedev wrote: > Hello Oleksandr and Pablo, > > Pablo, I wanted to calculate the PDOs over whole ranges of "m" therefore, I > suppose that replacing "*" with -1 does not affect the result. If it is > otherwise please let me know. > > What I am concerned about is that I have problem compiling the utilities > with gfortran, for example, I can not compile "pdosxml" in the Util, since I > receive errors as follows: > > gfortran -o pdos m_orbital_chooser.o m_pdos.o f2kcli.o pdos.o > ../../Src/libxmlparser.a > f2kcli.o: In function `__f2kcli_MOD_get_command_argument': > f2kcli.F90:(.text+0xc2): undefined reference to `iargc_' > f2kcli.F90:(.text+0x18e): undefined reference to `getarg_' > f2kcli.F90:(.text+0x1d2): undefined reference to `getarg_' > f2kcli.o: In function `__f2kcli_MOD_command_argument_count': > f2kcli.F90:(.text+0x212): undefined reference to `iargc_' > f2kcli.o: In function `__f2kcli_MOD_get_command': > f2kcli.F90:(.text+0x232): undefined reference to `iargc_' > f2kcli.F90:(.text+0x290): undefined reference to `getarg_' > collect2: ld returned 1 exit status > make: *** [pdos] Error 1 > > > That is while I could compile Dr. Postnikov's tools easily. > > I know it may seems a personal problem, but I would be happy if you kindly > let me know how to be able to compile the utils with gfort, while I have no > privilage to have other compilers? > > Regards, > Sarah > > > > > -- --- Pablo Aguado Puente pagu...@gmail.com
Re: [SIESTA-L] error in LDOS and PDOS
Hi, It is amazing that g95 also does not work for me and gives out errors as I mentioned in the first email. Now that I am using fmpdos, from Dr. Postnikov's tools, I'll try "DEF = -DWXML_INIT_FIX " to see if I can get rid of *s. Regards,
[SIESTA-L] approving a new account
Hi, just out of curiosity, how long does it take to approve a new account? Or is the process of sending the paper version still in effect, as opposed to the email based registration? thanks Jonas Baltrusaitis University of Iowa
Re: [SIESTA-L] SIESTA School Announcement
Hello, I have the same problem. I registered one week ago and I still have no confirmation!? Ciao Iris Zitat von N H : Hi people I've sent my subscription on friday and have not received any confirmation or refutation up till now. can anyone help me? Cheers Ney 2009/4/30 Padilha Dear Jose A. I would like to know if this version 3.0 of the siesta code will have the implementation of the multigrid methodology for the solution of the electrostatic problem? My best regards. José Eduardo Padilha de Sousa. -- + José Eduardo Padilha de Sousa SAMPA - Simulação Aplicada a Materiais: Propriedades Atomísticas DFMT - IFUSP Fone: 3091-6881 São Paulo - SP - Brazil ++ This message was sent using IMP, the Internet Messaging Program.
[SIESTA-L] Fwd: Re: [SIESTA-L] SIESTA School Announcement
Hello, I have the same problem. I registered one week ago and I still have no confirmation!? Ciao Iris Zitat von N H : Hi people I've sent my subscription on friday and have not received any confirmation or refutation up till now. can anyone help me? Cheers Ney 2009/4/30 Padilha Dear Jose A. I would like to know if this version 3.0 of the siesta code will have the implementation of the multigrid methodology for the solution of the electrostatic problem? My best regards. José Eduardo Padilha de Sousa. -- + José Eduardo Padilha de Sousa SAMPA - Simulação Aplicada a Materiais: Propriedades Atomísticas DFMT - IFUSP Fone: 3091-6881 São Paulo - SP - Brazil ++ This message was sent using IMP, the Internet Messaging Program. --- Begin Message --- Hello, I have the same problem. I registered one week ago and I still have no confirmation!? Ciao Iris Zitat von N H : Hi people I've sent my subscription on friday and have not received any confirmation or refutation up till now. can anyone help me? Cheers Ney 2009/4/30 Padilha Dear Jose A. I would like to know if this version 3.0 of the siesta code will have the implementation of the multigrid methodology for the solution of the electrostatic problem? My best regards. José Eduardo Padilha de Sousa. -- + José Eduardo Padilha de Sousa SAMPA - Simulação Aplicada a Materiais: Propriedades Atomísticas DFMT - IFUSP Fone: 3091-6881 São Paulo - SP - Brazil ++ This message was sent using IMP, the Internet Messaging Program. --- End Message ---
Re: [SIESTA-L] SIESTA School Announcement
Hi people I've sent my subscription on friday and have not received any confirmation or refutation up till now. can anyone help me? Cheers Ney 2009/4/30 Padilha > Dear Jose A. > > I would like to know if this version 3.0 of the siesta code will have the > implementation of the multigrid > methodology for the solution of the electrostatic problem? > > My best regards. > > José Eduardo Padilha de Sousa. > -- > + > José Eduardo Padilha de Sousa > SAMPA - Simulação Aplicada a Materiais: Propriedades Atomísticas > DFMT - IFUSP > Fone: 3091-6881 > São Paulo - SP - Brazil > ++ >
