[Pw_forum] Monolayer MoS2 band Structure

2015-09-23 Thread Cameron Foss
Hello, I am attempting to obtain the band structure of monolayer MoS2, however my results so far do not agree well with what has been documented for monolayer (ML) MoS2. I consistently get an indirect band gap for ML MoS2 caused by the 'Q-valley' minimum seen in bulk MoS2. I have tested the code

[Pw_forum] tetragonal lamno3

2015-09-23 Thread Jaret Qi
Dear qe users,i'm trying to study a tetragonal LaMnO3 but so far not getting the correct structure. I am wonder if anyone of you have such input file. thank you in advance! Jaret___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listin

[Pw_forum] Temperature effect on band gap

2015-09-23 Thread reza vatan
Dear all, I'm trying to use QE to see the effect of temperature on the band gap of a material. So I just wanted to if there is any way to include the temperature in electronic structure calculations using QE. Thanks in advance. Reza Vatan Meidanshahi Electrical Engineering Department Arizona Sta

Re: [Pw_forum] Problem in average.x

2015-09-23 Thread Huang, Xu
I changed the ppn down to 1 and restart the last part. It's successful and finished just in a few seconds. Thank you very much! Xu Huang From: pw_forum-boun...@pwscf.org [pw_forum-boun...@pwscf.org] on behalf of Giovanni Cantele [giovanni.cant...@spin.cnr.it] Sen

Re: [Pw_forum] error in charge density difference (chden.f90)

2015-09-23 Thread Paolo Giannozzi
The segmentation violation happens at line 84 of flib/plot_io.f90, which should be this one: read (iunplot, * ) (plot (ir), ir = 1, nr1x * nr2x * nr3) Likely it is an out-of-bound error. Use pp.x in serial execution, especially whne you produce files containing intermediate results (I think th

[Pw_forum] error in charge density difference (chden.f90)

2015-09-23 Thread Juliana Mendes
Dear Pwscf users, I am trying to do a charge density difference plot of my system (an organic molecule adsorbed on iron (001)), but I'm finding the following problem when I run the pp.x code. Currently Loaded Modulefiles: 1) softwares/intel/11.0/schrodinger/2012-04 2) compiladores/intel/2011

Re: [Pw_forum] ibrav = 13 monoclinic-base-centered unique axis

2015-09-23 Thread Andrea Dal Corso
In recent versions of QE ibrav=-13 is allowed for b-unique base centered monoclinic. HTH, Andrea On Wed, 2015-09-23 at 11:17 +0200, Ludwig, Stephan wrote: > Hello, > >  > > I want to work on a salt with space group monoclinic-base centered. This > means ibrav=13 in th input file. > > For

[Pw_forum] ibrav = 13 monoclinic-base-centered unique axis

2015-09-23 Thread Ludwig , Stephan
Hello,  I want to work on a salt with space group monoclinic-base centered. This means ibrav=13 in th input file. For simple monoclinic lattices there are two distinct possibilties to choose the unique axis (ibrav=12 or -12). Ibrav=13 obviously chooses the c-axis to be the unique one. Is th

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 did scf (pw.x) first,