[SIESTA-L] S and H matrices

Dear Siesta Users, I want to know how to get the overlap and the Hamiltonian matrices from the filename.HS file. I am not quite aware of the format in which it is written, if someone could share their program with me i would be very grateful. thanks swaroop -- M.Sairam Swaroop Theoretical

[SIESTA-L] Parallel siesta issues

master to say 2 nodes, a siesta job still runs on the master (I have excluded the master from the node list). Why is this so. thanks regards swaroop -- M.Sairam Swaroop Theoretical Sciences Unit JNCASR,Jakkur Bangalore-64 INDIA

[SIESTA-L] work function

the workfunction. thanks -- M.Sairam Swaroop Theoretical Sciences Unit JNCASR,Jakkur Bangalore-64 INDIA

[SIESTA-L] transiesta

hi all I wanted to know how can i get the transiesta routine which the developers want to integrate with the next version of siesta. Is there a way that this package can be given independent of the siesta package. thanks -- M.Sairam Swaroop Theoretical Sciences Unit JNCASR,Jakkur Bangalore-64

[SIESTA-L] DNA calculations

Hi siesta users Can somebody share with me pseudopotentials for a dna calculations. GGA level as discussed in a few latest PRB papers. C,N,O and P thanks swaroop -- M.Sairam Swaroop Theoretical Sciences Unit JNCASR,Jakkur Bangalore-64 INDIA

[SIESTA-L] siesta on itanium error

S) $(INCFLAGS) $< * thanks swaroop -- M.Sairam Swaroop Theoretical Sciences Unit JNCASR,Jakkur Bangalore-64 INDIA

[SIESTA-L] DM.initspin

Hi all When i use the DM.initspin option in my calculations, i get the fermi energy at 0, My questions are the following, 1. Is this the true fermi energy. 2. If it is not how do we obtain the true fermi energy. thanks for your time swaroop -- M.Sairam Swaroop Theoretical Sciences Unit

[SIESTA-L] negative value for MESH

gles (23,13,12) (deg): 89.9959 90.0036 90.0243 outcell: Cell volume (Ang**3): 6014.4545 InitMesh: MESH =864000 x829440 x984150 = -460324864 InitMesh: Mesh cutoff (required, used) = 400.000 414.060 Ry thanks swaroop -- M.Sairam Swaroop Theoretical Sciences

Re: [SIESTA-L] negative value for MESH

gt; > Best regards, > Eduardo > > On 22/05/2008, at 11:20, M.Sairam Swaroop wrote: > >> Dear SIESTA Users, >> >> We are facing an annoying problem for CG runs on a HPMPI intel >> machine. >> The siesta job runs fine for the first CG step and th

Re: [SIESTA-L] negative value for MESH

Dear Eduardo We have compiled siesta with a 64 bit compiler and we have allowed for a variable cell CG minimization. siesta was able to diagonalize the hamiltonian in the first CG step. We need these many k-points due to the periodicity in the system. Are there any issues with variable cell calcul

Re: [SIESTA-L] negative value for MESH

Dear Eduardo After you mentioned i noticed tha the mesh does not change ... i have grepped the "InitMesh: MESH =" from my output file and here is the output InitMesh: MESH = 180 x 160 x 384 =11059200 InitMesh: MESH = 180 x 160 x 384 =11059200 InitMesh: MESH = 180 x 160 x

[SIESTA-L] Ti Pseudopotential

Dear Siesta Users I would be glad if someone could share a GGA flavor pseudopotential for Ti with me. warm regards swaroop -- M.Sairam Swaroop Theoretical Sciences Unit JNCASR,Jakkur Bangalore-64 INDIA

[SIESTA-L] Molecular Dynamics In siesta

where the CG convergence of forces is not readily achievable (eg, systems like ionic liquids). Or is this done to getting information of the system which generally cannot be got form relaxation runs. I would be nice if someone could comment on this issue. -- M.Sairam Swaroop Theoretical Sciences

[SIESTA-L] Vanadium pseudopotential

Dear Siesta Users Cound someone share a tested vanadium pseudopotential (GGA flavor). Thanks in advance swaroop -- M.Sairam Swaroop Theoretical Sciences Unit JNCASR,Jakkur Bangalore-64 INDIA

[SIESTA-L] Reg Transiesta

correct. regards swaroop -- M.Sairam Swaroop Theoretical Sciences Unit JNCASR,Jakkur Bangalore-64 INDIA

Re: [SIESTA-L] Error with parallel siesta for k-points

that i can perform to solve this problem. Thanks Swaroop -- M.Sairam Swaroop Theoretical Sciences Unit JNCASR,Jakkur Bangalore-64 INDIA

[SIESTA-L] Error with parallel siesta for k-points

flags, but if someone could point our the problem to us we would be grateful. Thanks Swaroop -- M.Sairam Swaroop Theoretical Sciences Unit JNCASR,Jakkur Bangalore-64 INDIA arch.make Description: Binary data cnt33au.out Description: Binary data cnt33au.fdf Description: application/vnd.fdf

Re: [SIESTA-L] Bi pseudopotential error

recommendations i realize that there is no need to consider the 4f states into the valence as they are deep in energy. Thanks to you replies we have been able to generate the psp and now are testing the efficiency of the psp. Thanks a lot Swaroop -- M.Sairam Swaroop Theoretical Sciences Unit JNCASR

[SIESTA-L] Bi pseudopotential error

Dear Siesta Users We are facing a seriuos problem with the generation of pseudopotential for Bi. The atomic configuration of Bi is Xe 4f14 5d10 6s2 6p3 so to incorporate the 4f and 5d into the valence we are using the following input file to generate the pseudopotential. pg Bismuth

[SIESTA-L] Pseudopotential for Fe and Bi

Hi all Could someone share pseudopotentials (LDA flavor) for Bi(Bismuth) and Fe. Thanks Swaroop -- M.Sairam Swaroop Theoretical Sciences Unit JNCASR,Jakkur Bangalore-64 INDIA

[SIESTA-L] External Electric Field

If this is the case could someone also comment whether this is the way the calculations are performed in transiesta. Thanking you Sincerely swaroop -- M.Sairam Swaroop Theoretical Sciences Unit JNCASR,Jakkur Bangalore-64 INDIA