Re: [Pw_forum] How to perform density of states calculation

It is filename.in. For ease, I name it as filenameDOS.in --- best wishes amitha Dr.B.E.Amitha rani Principal Scientist SED,NAL, Bangalore 9481025441 080-25086473 On 08.10.2015 08:51, Vishal Gupta wrote: > Dear Mr. Brahma, > Actually I cant understand how the input files should be named. Lets >

Re: [Pw_forum] How to perform density of states calculation

Dear Mr. Brahma, Actually I cant understand how the input files should be named. Lets suppose this is the input file for Dos calculation :- prefix = '0' , outdir = '/home/vishalgupta' , fildos = '0' , ngauss

Re: [Pw_forum] How to perform density of states calculation

Dear vishal, Until you wouldn't give info about your system, hardly anyone can help. Major problem due to wrong input file parameters are responsible or out directory may be read write problem...anything. On 08-Oct-2015 12:55 AM, "Vishal Gupta" wrote: > I've been

[Pw_forum] About gipaw USPP for Xspectra

Hi all, I'm going to use ultrasoft pseudopotential (USPP) to calculate the x-spectra of hematite (Fe2O3). But according to the examples in the package, it seems that only gipaw PP can be used to generate the Fe.wfc by upf2plotcore.sh. I went through all the Fe USPP on QE website. There is

[Pw_forum] About Xspectra using USPP

Hi all, I'm learning how to use QE to plot K-edge X-ray spectra for hematite (Fe2O3). I'm looking at the examples of NiO using norm-conserved pseudopotential (NCPP) and SiO2 using ultrasoft pseudopotential (USPP). As transition metal oxides, Fe2O3 is similar with NiO xspectra calculation that

[Pw_forum] How to perform density of states calculation

I've been trying to perform a Dos calculation but it gives this error every time :- __ error in routine pw_readfile (1): error opening xml data file. __ Can somebody please tell me how to perform Dos calculation for a pw.x input file way.in ? Thank

[Pw_forum] Fwd: Postdoc opportunities in Barcelona

Postdoctoral Positions in Ab-initio simulation and code development ICN2/ICMAB, Barcelona The Theory and Simulation Groups at the Institut Català de Nanociència i Nanotecnologia (ICN2) and at the Institut de Ciència de Materials de Barcelona (ICMAB) both located at the Bellaterra