RE: [SIESTA-L] negative PDOS
Dear Fthenakis, Thanks for your quick reply. The negative PDOS DOES happen even when the angular channel is "s", which is certainly orientation independent. How to explain this then? Yet I've never encountered the same problem if I were tusing VASP or DACAPO (both are plane-wave based packages) (if I remember well). Any ideas? Best regards, Bing > Date: Sun, 12 Apr 2015 10:53:59 +0300 > From: fthe...@iesl.forth.gr > To: siesta-l@uam.es > Subject: Re: [SIESTA-L] negative PDOS > > This is a well known "problem", but has not to do with SIESTA. It has to > do with the physical meaning of the decomposition of DOS to PDOS. If you > decompose to orbitals with different orientation you may probably not have > those "problems". > > Zacharias Fthenakis > > > Dear siesta users, > > Has any one encountered the problem of negative value of projected DOS > > which is calculated with the mprop utility? It seems quite unreasonable > > for me, any ideas how this come out? > > > > Best regards, > > Bing > > > * > Dr Zacharias G. Fthenakis > Research Associate > Institute of Electronic Structure and Laser (I.E.S.L.) > Foundation for Research and Technology Hellas (FO.R.T.H.) > Vassilika Vouton P.O. Box 1527 71003 Heraklion Crete Greece > Phone +30 2810 391824 > FAX +30 2810 391305 > webpage: http://esperia.iesl.forth.gr/~fthenak > ** >
[SIESTA-L] negative PDOS
Dear siesta users, Has any one encountered the problem of negative value of projected DOS which is calculated with the mprop utility? It seems quite unreasonable for me, any ideas how this come out? Best regards, Bing
[SIESTA-L] question related to total energy & band structure energy
Dear siesta users, I've got one question related to total energy & band structure energy. Let me take H2 molecule as an example to illustrate the problem in my mind. a typical output energetics for H2 molecules is: = siesta: Final energy (eV): siesta: Band Struct. = -20.590981 siesta: Kinetic = 26.985495 siesta: Hartree = 28.063408 siesta:Ext. field = 0.00 siesta: Exch.-corr. = -17.988802 siesta: Ion-electron = -80.572181 siesta: Ion-ion = 12.072663 siesta: Ekinion = 0.00 siesta: Total = -31.439416 = Neglecting E_kinion and E_ext.field, it's easy to understand that E_tot = E_kinetic + E_Hartree + E_xc + E_ion-electron + E_ion-ion, but there is another route to sum up the total energy by means of band structure energy (E_band), i.e., E_tot' = E_band - E_Hartree + E_ion-ion. However, this equation seems not to be true (E_tot' - E_tot = -5.14 eV) using the above data. Have I wrote the formula wrong? Best regards, Bing
[SIESTA-L] generating psp of La
Dear siesta users, i'd like to generate psp of La with 5s & 5p electrons as valence for the purpose of a more accurate description of its electronic structure. That means that i have to specify at least 5 cutoff radius (i.e., 6s, 6p, 5s, 5p and 5d), however, i found it impossible to specify more than 4 cutoff radius in the ATOM input file. Any clues to handle this? Best regards,Bing
RE: [SIESTA-L] Band structure calculation
Hi, The band structure of 2x2 supercell is definitely different from that of 1x1 unit cell. In the supercell case, band structure is folded. Please have a look at the article "EPL, 107 (2014) 27006" (http://iopscience.iop.org/0295-5075/107/2/27006) Best regards,Bing From: argo.nurbaw...@gmail.com To: siesta-l@uam.es Date: Mon, 16 Mar 2015 18:11:57 +0800 Subject: Re: [SIESTA-L] Band structure calculation Hi Barnali your structures are different from one another. In your unit cell structure C-C bond is 1.56 Ang, while in your 2x2 supercell the C-C bond is 1.42 Ang. You need to relax the structure correctly first (together with the lattice vectors), then the two bands should be the same. Good luck. Argo. On Mon, 2015-03-16 at 15:15 +0530, Barnali Bhattacharya wrote: Dear all, I have calculated the band structure for graphene unit cell containing two atoms which is accurate one. But when I am trying to calculate the band structure of 2*2 graphene super cell the band structure look different . But this should not be expected, because the band structure for unit cell and super cell should be same. Could anybody guide me why I get different band structure for same system (unit cell and supercell)? Could anybody help me to solve this problem? Here I have attached the input file for graphene unit cell and graphene 2*2 super cell for detils information and the jpg file. Thanks in advance, Barnali Bhattacharya, Assam university,India
RE: [SIESTA-L] Fwd: Hirshfeld Charges
Hi, Mohammad, i have to say that doing this is completely not necessary since the Hirshfeld charge itself is not an observable and the valid number of digits after "." is not of quite importance. But yet you can simply modify the fromat "f7.3" within line 110 in src file `m_partial_charge.F` to, say, "f8.4" to achieve what you want. Best regards, Bing Date: Tue, 10 Mar 2015 17:38:24 +0330 From: smt...@gmail.com To: siesta-l@uam.es Subject: [SIESTA-L] Fwd: Hirshfeld Charges Dear all, I am using siesta-3.2 to calculate Hirshfeld atomic populations by setting WriteHirshfeldPop to "T". It calculates the charges but the values are computed with only three digits after the point like below: Hirshfeld Net Atomic Populations: Atom #Qatom Species 1 -0.061 S 20.030 H 30.030 H As you can see the charges do not not sum up to zero and I think this is due to the low number of digits after "." . So I would be really grateful if someone can help me obtain Qatom values with more precision and more number of digits after the point. Best wishes, Mohammad,
