[Pw_forum] quantum espresso pp.x calculating stm image with constant current mode

Dear Quantum Espresso Users: I meet with some problems in the calculation of STM images with constant current mode using PP.x in quantum espresso. Through the comments in the code chdens.f90 I defined the value of *isovalue* flag, then the commends *heightmin* and *heightmax* determines the

[Pw_forum] error in routine cdiaghg

Hello evreryone: I am trying to simulate the system of graphene nanoribbon on top of silicon substrate. The scf run is OK. However when I turned to nscf run the simulation stops with the following error. Starting wfc are 1240 randomized atomic wfcs Band Structure Calculation CG

[Pw_forum] error when calculate ldos

Dear All: I meet with one problem when I was calculating ldos. The intermediate output file was generated, while the final formatted file for visualization is not generated. I got the following error: At line 84 of file plot_io.f90 (unit = 4, file = 'ldos3.5A-4.5A-3D-6.5') Fortran runtime error:

Re: [Pw_forum] error when calculate ldos

will greatly appreciate your help. Thanks ! Tao On Wed, Mar 9, 2016 at 11:24 PM, Sun Tao <taosun.vic...@gmail.com> wrote: > Dear All: > > I meet with one problem when I was calculating ldos. The intermediate > output file was generated, while the final formatted file for visualization