[Pw_forum] Problem with using pp.x

> > On Wed, 2013-07-03 at 04:22 +0000, Franklin Zhan wrote: > > > &plot > > nfile = 3 > > filepp(1) = 'SWNT-Au.rho.dat' > > weight(1) = 1.0 > > filepp(2)= 'SWNT.rho.dat' > > weight(2)= -1 > > filepp(3)= 'Au.rho.da

[Pw_forum] Problem with using pp.x

Dear All, I am encountering a problem with using pp.x to post-process charge density files(I want to calculate the charge density difference in CNT-Au system). Please tell me what's wrong with my input files, thanks in advance. My input files are listed as following: Step 1, do scf calculations

[Pw_forum] (no subject)

Hi, I suggest you read the example 3 which is about structural optimization. I think it helps. Then you might write codes by yourself. Best regards, Franklin > Date: Fri, 24 Aug 2012 15:51:50 +0200 > From: akohlmey at gmail.com > To: pw_forum at pwscf.org > Subject: Re: [Pw_forum] (no

[Pw_forum] k points weights

I think k point weight affects the DOS result. regards, franklin > Date: Fri, 27 Jul 2012 09:39:54 +0100 > From: d.tiana at bath.ac.uk > To: pw_forum at pwscf.org > Subject: Re: [Pw_forum] k points weights > > As remembered in many QE tutorials, weights are meaningless in NSCF > calculatio

[Pw_forum] how to calculate and plot HOMO or LUMO isosurface

nspin value should be 2, so set kband=ne/2+1 and kband=ne/2-1 for pp.x input files? besides, How does kpoint be set for pp.x input file? Thanks in advance. Franklin Zhan Ph.D student School of Mechanical and Aerospace Engineering, Nanyang Technological University, Singapore. From: fl

[Pw_forum] how to calculate and plot HOMO or LUMO isosurface

Many thanks to you guys. I learned a lot today. Best regards, Franklin Zhan Ph.D student School of Mechanical and Aerospace Engineering, Nanyang Technological University, Singapore. > Date: Wed, 25 Jul 2012 13:15:01 +0200 > From: carlo.nervi at unito.it > To: pw_forum at

[Pw_forum] how to calculate and plot HOMO or LUMO isosurface

Thanks for you reply. Best regards, Franklin Zhan Ph.D student School of Mechanical and Aerospace Engineering, Nanyang Technological University, Singapore. Date: Wed, 25 Jul 2012 15:06:13 +0430 From: naz...@iasbs.ac.ir To: pw_forum at pwscf.org Subject: Re: [Pw_forum] how to calculate

[Pw_forum] how to calculate and plot HOMO or LUMO isosurface

polarization into consideration. Best regards, Franklin Zhan Ph.D student School of Mechanical and Aerospace Engineering, Nanyang Technological University, Singapore. > From: giannozz at democritos.it > Date: Wed, 25 Jul 2012 12:25:51 +0200 > To: pw_forum at pwscf.org >

[Pw_forum] how to calculate and plot HOMO or LUMO isosurface

, such as K_POINTS 3x3x3. Under this circumstance, how should we set the kpoint and kband value in the pp.x file? I know I am very lucky today. Best regards, Franklin Zhan Ph.D student School of Mechanical and Aerospace Engineering, Nanyang Technological University, Singapore. > F

[Pw_forum] how to calculate and plot HOMO or LUMO isosurface

Hi Filipe, Thanks for you reply which makes me clearer a little bit. I will try to figure out it. Best regards, Franklin Zhan Ph.D student School of Mechanical and Aerospace Engineering, Nanyang Technological University, Singapore. From: fl...@if.usp.br Date: Wed, 25 Jul 2012 03:43

[Pw_forum] how to calculate and plot HOMO or LUMO isosurface

Dear Giuseppe, Deepest thanks for your advice. Your suggestion is really helpful and inspiring. If you are in Singapore, I would like to buy you a cup of coffee, Cheers~, Franklin Franklin Zhan Ph.D student School of Mechanical and Aerospace Engineering, Nanyang Technological University

[Pw_forum] how to calculate and plot HOMO or LUMO isosurface

7;O2.orb.xsf' / So please give advice. Thank you all in advance! Best regards, Franklin Zhan Ph.D student School of Mechanical and Aerospace Engineering, Nanyang Technological University, Singapore. -- next part --