Re: [Pw_forum] DFT+U

dear Paresh, for 2) the code does what is explained in PRB 84, 115108 (2011), which is not Ueff = U-J if you need DFT+Ueff just use 1) with U = Ueff. Best, Matteo On Sat, Sep 26, 2015 at 8:58 AM, paresh rout wrote: > Dear all, > I want to confirm DFT+U , DFT+Ueff and DFT+U+J method that quan

[Pw_forum] regarding to calculate oxidation state

dear QE experts i am working on Lithium ion batteries. In this i need to calculate oxidation state of particular atoms Mn in such as LiMn2O4 materials. please guide me how to calculate oxidation state for particular material in QE and tags which i need to use.thanks in advance. -- *Best

Re: [Pw_forum] Carrier concentration in Si

Hey there, Sorry about the long delay in my reply, I was exploring a different area of my research. I actually want to calculate the carrier concentration of Si from 300 K all the way up to 25,000 K (and potentially more). I don't understand how I could go about doing this without applying F-D

[Pw_forum] negative occupation number

Dear PW-community, I am trying to calculate DOS (nspin=1) of hydrogen/corrugated_graphene system and I see negative occupation numbers such as "-0.0367" in my output file for "calculation='nscf'. Any thoughts ? The input file for "calculation=nscf" is calculation='nscf', title='', PSEUDO

Re: [Pw_forum] highest occupied level is higher than the lowest unoccupied level in SCF!

On Tue, Sep 29, 2015 at 7:45 PM, Zahra Taghipour wrote: > > This is semiconductor system with a band gap of about 215 meV! > [...] However, the result of scf for the occupations is : > highest occupied, lowest unoccupied level (ev): 4.57103.9043 > > Scf calculation converged without

[Pw_forum] Nickel Silicide

Hi, I am trying to plot density of state for Nickel Silicide. I am getting this error Error in routine descla_init (2): wrong value for computed nrcx What is it? My script is belo fname=NiSi2_Si OutDir=NiSi2_Si PREFIX=NiSi2_Si cat > $fname.scf.in < $fname.scf.out mkdir pdos ca

Re: [Pw_forum] PHonon Raman Spectra error

Ok I got what you miss: if you would like to restart with a different number of processor you must specify wf_collect=.true. as the error suggest you. Error in routine phq_readin (1): pw.x run with a different number of processors. Use wf_collect=.true. The best way to understand which

Re: [Pw_forum] difference between cpu time and wall time

With threads, the CPU time is the sum of the CPU time spent by all threads, or something like that Paolo On Wed, Sep 30, 2015 at 1:16 PM, mohammed shambakey wrote: > Ok, thanks. > > I have a test that uses 96 physical cores WITHOUT thread. The output > recorded time is: > > PWSCF: 0

Re: [Pw_forum] difference between cpu time and wall time

Ok, thanks. I have a test that uses 96 physical cores WITHOUT thread. The output recorded time is: PWSCF: 0h57m CPU1h44m WALL By running the same experiement with 96 physical cores and 2 threads per core (total 192 cores). The output recorded time is: PWSCF: 1h41

Re: [Pw_forum] difference between cpu time and wall time

Yes: "wall time" = "what the clock on the wall shows" Paolo On Wed, Sep 30, 2015 at 12:29 PM, mohammed shambakey wrote: > Hi > > In output files, there is cpu time and wall time. Does wall time include > cpu time plus any time for transer, I/O, and any thing else? > > Regards > > -- > Mohammed

[Pw_forum] difference between cpu time and wall time

Hi In output files, there is cpu time and wall time. Does wall time include cpu time plus any time for transer, I/O, and any thing else? Regards -- Mohammed ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum