Re: [Pw_forum] Problem in average.x

2015-09-23 Thread Huang, Xu
] Sent: Wednesday, September 23, 2015 2:45 AM To: PWSCF Forum Subject: Re: [Pw_forum] Problem in average.x Try to relaunch it on just one processor, usually it is very fast and it does not require parallelization. Giovanni On 23 Sep 2015, at 00:06, Huang, Xu <xu-hu...@uiowa.edu<mailto

Re: [Pw_forum] Problem in average.x

2015-09-23 Thread Giovanni Cantele
Try to relaunch it on just one processor, usually it is very fast and it does not require parallelization. Giovanni > On 23 Sep 2015, at 00:06, Huang, Xu wrote: > > Dear all, > > I'm using QE to plot the layer-averaged potential for hematite (Fe2O3) > surface slabs. I

[Pw_forum] Problem in average.x

2015-09-22 Thread Huang, Xu
Dear all, I'm using QE to plot the layer-averaged potential for hematite (Fe2O3) surface slabs. I did scf (pw.x) first, then got the potential (pp.x), and finally tried to make layer-averaged potential (average.x) along surface normal. The first 2 steps were successful and finished in ~10

[Pw_forum] problem with average.x (average potential) calculation

2012-04-10 Thread Paolo Giannozzi
On Apr 10, 2012, at 24:39 , Tram Bui wrote: > For an input file of average.x calculation, and I defined the nfile=1, > since I have only one data file from pp.x calculation. I got an error > say: "nfile value is wrong". Would you please give me some > suggestion on what might be the issue? the

[Pw_forum] problem with average.x (average potential) calculation

2012-04-09 Thread Tram Bui
Dear All QE Users, I did an average.x calculation for my bulk SiC structure. I know the process includes: scf calculation, pp.x to obtain 3D potential, then average.x to obtain macroscopic 1D potential. For an input file of average.x calculation, and I defined the nfile=1, since I have only