[SIESTA-L] The meaning of semicore state

Dear all, Some pseudopotential includes semicore state.I wonder what is the meaning of semicore state and which element includes semicore state? Best wishes! Shi 2009.7.13 200万种商品,最低价格,疯狂诱惑你 200万种商品,最低价格,疯狂诱惑你

[SIESTA-L] orderN problem

Dear users, I use the orderN to calculate a system of containing 300 atoms. At the begging of the program, it shows that: iodm: Reading Density Matrix from files chkdim: ERROR: In iodm, dimension maxnd = 1241713. It must be at least 1249238 Stopping Program from Node:0 forrtl: severe

[SIESTA-L] phonon calculation

Dear all, I want to run MD.typeofrun FC, and my system has 330 atoms. I must use solutionmethod diagon ? Can I use orderN to operate FC ? Best Wishes! Shi

[SIESTA-L] how to deal with fermi energy when I plot the density of states

Dear siesta users, I have calculated the DOS file, I plot the density of states with Origin.When I plot the density of states, I get a problem. How can I plot Energy relative to the Fermi energy? I means how I can add the Fermi energy to the density of states. Best Wishes! Shi

[SIESTA-L] Fermi energy problem in density of states

Dear siesta users, I have read the siesta-2.0.2 manual, and I wonder the ProjectedDensityOfStates. The manual said that The block must be a single line with the energies of the range for PDOS projection, (relative to the program's zero, i.e. the same as the eigenvalues printed by the program),

[SIESTA-L] how to deal with fermi energy when I plot the density of states

Dear siesta users, I have calculated the DOS file, I plot the density of states with Origin.When I plot the density of states, I get a problem. How can I plot Energy relative to the Fermi energy? I means how I can add the Fermi energy to the density of states. Best Wishes! Shi

[SIESTA-L] Fermi energy problem in density of states

Hi,everyone I have read the siesta-2.0.2 manual, and I wonder the ProjectedDensityOfStates. The manual said that The block must be a single line with the energies of the range for PDOS projection, (relative to the program's zero, i.e. the same as the eigenvalues printed by the program), the

Re: [SIESTA-L] Posible SPAM: Citation for ATOM

Dear Nemec, Here are some articles about citaion of Atom. Original idea of the ab-initio pseudopotential: Kerker, J. Phys. C 13, L189-94 (1980) Hamann, Schluter, Chiang, Phys. Rev. Lett. 43, 1494 (1979) More on HSC scheme: Bachelet, Schluter, Phys. Rev. B 25, 2103 (1982) Bachelet, Hamann,

[SIESTA-L] NaN problem in the documents

Hi, everybody I get NaN in the document in the accessory. What does NaN mean？ How can I solve this prolem? Best Wishes! Shi 穿越地震带 纪念汶川地震一周年 a.Mode_1.AXSF Description: Binary data

[SIESTA-L] vib2xsf problem

Hi,everyone: When I deal with the MD.type of run FC, I get a problem of vibrator. [siesta]$ vibrator in.fdf redata: System Name = Mg(BH4)2

[SIESTA-L] how to calculate phonon density of states

Hi,everybody, I deal with the examples in the siesta-2.0.2/Util/Vibra/Examples.But it does not say how to calculate phonon density of states. I want to know how to calculate phonon density of states. Can you help me? Best Wishes!

[SIESTA-L] another vib2xsf problem

Hi,everybody The last problem has been solved.Thank you very much!But I get another problem.I use vib2xsf to visualize the phonons and use the example si54 in siesta-2.0.2/Util/Vibra/Examples. I use vib2xsf as follows: ./vib2xsf Specify SystemLabel (or 'siesta' if none): si54 dstmin=