Re: [Pw_forum] command line for pwo2xsf.sh

Why I got this error:  ERROR: error reading Forces records,when I se the command : pwo2xsf.sh -oc sc.out > sc1.out. The original file looks Ok! On Tuesday, October 20, 2015 12:29 AM, Jaret Qi wrote: I tried both but got this error:(standard_in) 1: syntax error/home/bin/pwo2xsf.sh: l

Re: [Pw_forum] command line for pwo2xsf.sh

How can anybody know if you do not specify which version of pwo2xsf.sh and which file you are using? P. On Wed, Oct 21, 2015 at 9:34 AM, Jaret Qi wrote: > Why I got this error: ERROR: error reading Forces records, > when I se the command : pwo2xsf.sh -oc sc.out > sc1.out. The original > file l

Re: [Pw_forum] command line for pwo2xsf.sh

I'm using the version of espresso-5.0.2 release and for the output file I'm using a regular output for pw.x run of espress-5.2.0 release  On Wednesday, October 21, 2015 1:53 AM, Paolo Giannozzi wrote: How can anybody know if you do not specify which version of pwo2xsf.sh and which

[Pw_forum] Cohesive energy Potassium

Hello QE users, I want to calculate binding energy of Potassium to graphene sheet. For that I am using following formula: Ebe = {Etot - *(Nk * Ek - Nc*Ec)}/(Nk + Nc) where Ebe = binding energy Etot = Total energy of system with K-adsorbed on Graphene sheet Nk = Number of Katoms

[Pw_forum] Fw: visualizing structures in xcrysden

On Wednesday, October 21, 2015 2:27 AM, Jaret Qi wrote: Hello Quantum Espresso users,I've got a question about visualizing a structure using xcrysden. From xcrysden I choose Display >>unit of repetition...>> unit cellbut the system after relaxing looks different than before relaxi

Re: [Pw_forum] command line for pwo2xsf.sh

On Wed, 2015-10-21 at 07:34 +, Jaret Qi wrote: > Why I got this error: ERROR: error reading Forces records, > when I se the command : pwo2xsf.sh -oc sc.out > sc1.out. The original > file looks Ok! Can you provide your output file? Regards, Tone -- Anton Kokalj J. Stefan Institute, Jamova 39

[Pw_forum] Na3Bi calculation failure

Hi all,Wondering if I can get some help trying to diagnose a crash. I’m running the SVN latest on a Cray XC40 (Magnus - https://www.pawsey.org.au/our-systems/magnus-technical-specifications/). Usually no problems, but I have difficulties getting the attached slab calculation to run past the first f

Re: [Pw_forum] Na3Bi calculation failure

Unless you need new developments that are available in the svn version only, please try if it works with the 5.2.0 version. We just found a problem (also affecting v.5.2.1) with "task groups" that may lead to strange crashes. Paolo On Wed, Oct 21, 2015 at 11:04 AM, Kane O'Donnell wrote: > > Hi

[Pw_forum] Molecular Dynamics

Thank you Prof Nicola Marzari So the system is stable if it doesn't move even if we change the parameter ( temperature - pressure). Best, FADOUA EL YAHYAOUI PhD-student in Physics of High energy-simulation& modeling University Mohammed V-Rabat Morocco _

Re: [Pw_forum] Na3Bi calculation failure

Works with 5.2.0 (Cray PrgEnv-gnu, fortran 4.9, Cray libsci) with -ndiag > 1, -ntg > 1. Thanks! Lesson learned… Kane > On 21 Oct 2015, at 17:27, Paolo Giannozzi wrote: > > Unless you need new developments that are available in the svn version only, > please try if it works with the 5.2.0 ve

Re: [Pw_forum] DFT+U with static homogeneous finite electric field or Uniaxial tensile strain

Dear Mostafa and Matteo, Thank you for your kind reply. Yusuf Zuntu ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] command line for pwo2xsf.sh (Jaret Qi)

Thank you Tone for replying,Below is part of the output:and also why if you visualize it you wont be able to see like a box with more atoms, conventional cell is the same as unit cell?? ... Forces acting on atoms (Ry/au): negative rho (up, down):  3.30

Re: [Pw_forum] Cohesive energy Potassium

two remarks: 1) the total energy coming from a single scf calculation cannot be the cohesive energy you are looking for. For any code based on plane waves, the total energy is meaningless, because the zero energy is undefined. As a side effect, if you change the pseudo potential, you get a diff

[Pw_forum] Using Quantum_Espresso-5.1.2

Hi, I am using QE 5.1.2 pwscf to calculate the energy for p-carborane but have runinto trouble. I am using a Macbook Pro with Yosemite O.S. and have used example01/run_example as the model. I inserted by data for the scf part of the file and removed the rest. The program does not compile a

[Pw_forum] Charge accumulation and depletion

Hello QE users,Is there a way to calculate Charge accumulation and depletion in quantum espresso, if so then how? -mahmoudASU ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] Geometry (Structural) Optimization

Hi all, I have done an SCF calculation on a silicon unit cell and I want to do a structural (geometry) optimization next. The documentation for this purpose was not that helpful and I have a couple of questions, for instance should I use the data generated from the scf calculation or should

Re: [Pw_forum] Geometry (Structural) Optimization

Hi Amir, The calculation for geometry optimization does not require data from any previous scf runs - It is a separate calculation. You need to use the same pw.x program that you use for scf. But just change the calculation parameter in &control namelist to 'relax' or 'vc-relax'. Apart from that, y