[SIESTA-L] Siesta eig2bxsf utility.

Hello Everyone, I'm attempting to use Andrei Postnikov's eig2bxsf utility. I have acquired and compiled the most recent source I could find (http://www.mail-archive.com/siesta-l@uam.es/msg01548/Vers_0.4.tar.gz) Whenever I attempt to use the utility on my system of interest, It fails with "Flo

RE: [SIESTA-L] simplex program

In the Utilities/Optimization folder. From: Bin Shao [mailto:binshao1...@gmail.com] Sent: Thursday, August 19, 2010 8:51 PM To: siesta-l Subject: [SIESTA-L] simplex program Dear all, I am a newer to siesta and wonder to optimize the basis. So where and how can I find the simplex program? Thank

Re: [SIESTA-L] Basis optimization

is astronomically high. If you want to do "dirty calculations" for your system, then the limit should be 1E-3. Less than that, and your dm matrix will be absolutely not trustworthy. Best regards, Marcos On Wed, Aug 18, 2010 at 5:06 PM, Koch, Robert J <<mailto:r...@alfred.edu

RE: [SIESTA-L] Basis optimization

n calculations and things come out very much fine. Cheers, Marcos On Tue, Aug 17, 2010 at 4:13 PM, Koch, Robert J mailto:r...@alfred.edu>> wrote: Hello all, First let me warn you that this is a bit of an involved question, but I have spent some time on it and have been unsuccesfull in

RE: [SIESTA-L] Ask for help

Zhendong Guo, In the future, could you please refrain from sending out three emails in ten minutes asking essentially the same question? Please give the list some time to receive, read, and answer before asking a second or third time. Thanks, Rob Koch From: 郭振东 [mailto:guozhendong.1...@163.

RE: [SIESTA-L] Mesh cutoff

Systematically raise it until your total energy varies only slightly. I’m new to computational physics/chemistry but I think this is it. From: 郭振东 [mailto:guozhendong.1...@163.com] Sent: Wednesday, August 18, 2010 3:29 AM To: siesta-l@uam.es Subject: [SIESTA-L] Mesh cutoff hello everyone W

[SIESTA-L] Basis optimization

Hello all, First let me warn you that this is a bit of an involved question, but I have spent some time on it and have been unsuccesfull in finding a solution. Thanks in advance for any help you can provide. This list has been a critical factor in my success in this past summer internship. I

RE: [SIESTA-L] Problem of Compilation Siesta-3.0-rc2 using ifort+mkl

e, 7/27/10, Koch, Robert J wrote: From: Koch, Robert J Subject: RE: [SIESTA-L] Problem of Compilation Siesta-3.0-rc2 using ifort+mkl To: "siesta-l@uam.es" Date: Tuesday, July 27, 2010, 6:56 PM Hossein, Did you have a look at config.log? Cheers, Rob _

RE: [SIESTA-L] Problem of Compilation Siesta-3.0-rc2 using ifort+mkl

Hossein, Did you have a look at config.log? Cheers, Rob From: Hosein Cheraghchi [cheraghch...@yahoo.com] Sent: Tuesday, July 27, 2010 10:19 AM To: siesta-l@uam.es Subject: [SIESTA-L] Problem of Compilation Siesta-3.0-rc2 using ifort+mkl Dear Siesta Users and Dev

RE: [SIESTA-L] Optimizing Pseudopotentials

Michael, Have a look at the README and the run script for the Pseudo optimization routine. This routine uses a penalty function (sigmoid) (http://en.wikipedia.org/wiki/Sigmoid_function) to add a value to your maximum energy difference. This sigmoid function takes as parameters the maximum F

[SIESTA-L] Semicore pseudopotential code

Hello all, Does anyone have access to the code used in PRB 68, (2003): "First-principles norm-conserving pseudopotential with explicit incorporation of semicore states" (Carlos L. Reis, J. M. Pacheco, and Jose Luıs Martins) Their paper says it is freely available fromRB http://aloof.cii.fc.ul.p

[SIESTA-L] PSP testing

Hello everyone, I have a small question: When I test my oxygen pseudo from the siesta webpage, everything is great untill I add configurations to my test file (ae and pt configurations) that include _extra_ electrons. That is, when I fill the 2p orbital I get cross excitation energies which ar

[SIESTA-L] etime in bsd.f:Siesta 3.0

Just a heads up: If anyone is compiling with gfortran 4.5.0, I've noticed that bsd.f in siesta 3.0 rc1 and rc2 makes reference to etime as an external function. In gfortran 4.5.0 etime is intrinsic, I think. When compiled the linker gives an error: bsd.o: In function `cputim_': bsd.f:(.text+

RE: [SIESTA-L] SCF Convergence issues

ound state minimum: MaxSCFIterations 400 DM.MixingWeight 0.005 DM.Tolerance 2.d-3 I hope it helps, Juan On 07/01/2010 03:33 PM, Koch, Robert J wrote: > Hello all! > > Thanks for all the help so far! > > I'm now having an issue getting dDmax in my SCF calculat

Re: [SIESTA-L] SCF Convergence issues

close to the ground state minimum: > > MaxSCFIterations 400 > DM.MixingWeight 0.005 > DM.Tolerance 2.d-3 > > I hope it helps, > > Juan > > On 07/01/2010 03:33 PM, Koch, Robert J wrote: >> Hello all! >> >> Thanks for all the help so

Re: [SIESTA-L] RE: SCF Convergence issues

e more like workarounds, but these are some things > that came to mind. > > Daniel J. Backlund > Texas Tech University - Physics > daniel.backl...@ttu.edu > > From: Koch, Robert J [r...@alfred.edu] > Sent: Thursday, July 01, 2010

[SIESTA-L] SCF Convergence issues

Hello all! Thanks for all the help so far! I'm now having an issue getting dDmax in my SCF calculations to move anywhere below 1.0: siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta:1 -55279.4019 -54866.8984 -54866.8984 1.8078 -4.1119 timer: Routine,Calls,

Re: [SIESTA-L] The purpose of siesta calculation

The answer revolves around the "first principle" nature or siesta. Your results validate experimental results, and experimental results corroborate your calculations. Duplicating results is an essential part if the scientific progress. Cheers, Rob Koch On Jun 26, 2010, at 10:13 PM, "Changning

[SIESTA-L] Parallelization

Hey everyone, Quick question. Is there some lower limit of orbitals per processor where it becomes more efficient to use _fewer_ processors? For example, I assume for 12 orbitals its more efficient to run on 6 nodes rather than 12, but in general how far can this be taken? I realize that the

RE: [SIESTA-L] compilation problem mac os x

Sounds like maybe a problem with your compiler? I was able to succesfuly compile with gfortran on a SUSE enterprise box. Try running your make command with FC=gfortran? Good luck, Rob From: RosaLetizia_zaffino [rlzaff...@ibec.pcb.ub.es] Sent: Tuesday, J

RE: [SIESTA-L] Lanthanum Pseudo

ne 21, 2010 1:03 PM To: siesta-l@uam.es Subject: Re: [SIESTA-L] Lanthanum Pseudo Robert, I'm afraid that you'll have to includie semicore states then... I'm not sure that NLCC can always account for the cases it should, everything has a breakdown case. Marcos On Mon, Jun 21, 2010 at 6

[SIESTA-L] Lanthanum Pseudo

Hello all! I am generating a PP for Lanthanum in the ground state. The cross excitation energies are way off between the AE and PT series. Can anyone provide advice to fix this? I've tried incorporating core corection, but I don't seem to be able to choose "good" core radii, since I am not g

RE: [SIESTA-L] Help with Bismuth pseudo potential

0 n=Bi c=rvr 0.0 0.0 0.0 0.0 0.0 0.0 134 60 2.00 0.00 61 3.00 0.00 62 0.00 0.00 63 0.00 0.00 1.92 1.31 1.92 1.42 Juan PS: Besides, I am not used to the "c=r

[SIESTA-L] Help with Bismuth pseudo potential

Hey all, Thanks for your help in my previous email about band gaps! I'm back again with a weird issue: I have generated a Bismuth pseudo potential with what I thought was only valence states: pg Bismuth tm2 2.50 n=Bi c=rvr 0.0 0.0 0.0 0.0 0.

RE: [SIESTA-L] Band Gap Help

@gmail.com>> wrote: If your goal is to obtain a more accurate band gap, you will need DFT with hybrid functions and or GW. On Tue, Jun 15, 2010 at 11:18 AM, Koch, Robert J mailto:r...@alfred.edu>> wrote: > Hello All, > > I'd greatly appreciate any advice on the following:

[SIESTA-L] Pseuedo Potential Testing

Hello everyone, When creating testing files for pseudos, should ionic configurations be included? Thanks in advance! Rob

[SIESTA-L] A bit of help with my basis

Hello Siesta users, I'm quite new to Siesta. Currently I'm trying to test out bases and pseudo potentials for a band gap calculation on a complex ceramic phase. To accomplish this I'm running bases and pseudo potentials for Titanium through known systems. Below is my pseudo generation code as