[Pw_forum] generate pseudopotential

Hi Dear all I want to generate PBE Norm-conserving pseudopotential for Boron and Nitrogen. Can any body give me input file? Thanks a lot Bani Adam Faculty of Science Egypt

[Pw_forum] london

Hi Dear all What is difference between "London" and "van der Waals interactions"? Bani Adam Faculty of Science Egypt

[Pw_forum] pseudopotential for Vdw

Hi Dear all In calculation of Van der waals interaction , Which kind of pseudopotential is better (GGA or LDA)? Bani Adam Faculty of Science Egypt

[Pw_forum] vdW_kernel_table

Dear all How to generate vdW_kernel_table and Where vdW_kernel_table with ASCII format input in "pwscf.in"? Thanks a lot Bani Adam Faculty of Science Egypt

[Pw_forum] LDA contribution

Dear all when I set "sla+pw+rw86" for input_dft,(input_dft="sla+pw+rw86") , this error appeared: from set_dft_from_name : error revPW86 already contains LDA contribution What am I doing? Thanks a lot Bani Adam Faculty of Science Egypt

[Pw_forum] two conflicting

Dear all when I set vdw2 for input_dft, and run scf, running is stoped and show this error: from set_dft_value : error # 1 two conflicting matching values why? Thanks a lot Bani Adam Faculty of Science Egypt

[Pw_forum] pseudopotential

In my system london interaction played important role and I perform suggestion of Emine Kucukbenli (for input_dft="vdW-DF2" use a revised-PW86), next question is: Is necessary for london=.True.? and in ATOMIC_SPECIES , Which kind of pseudopotential better for revised-PW86?

[Pw_forum] pseudopotential

Dear all I have a question about pseudopotential in quantum espresso. Which pseudopotential better for describe "Van der Waals" bonding? Bani Adam Faculty of Science Egypt

[Pw_forum] (no subject)

Dear all I have problem in Landauer Formula and my problem is: What is meaning of channels in "Landauer Formula" and Why "Transmission" is unit? thanks a lot Bani Adam Faculty of Science Egypt

[Pw_forum] Error in compiling Quantum-Espresso 5.0-Gpu

Dear all My Graphic card is Nvidia-Geforce GT310M with CUDA and I installation cuda drivers in ubuntu 11.10 and compiling Quantum-Espresso 5.0-Gpu with this program: ./configure --enable-parallel --enable-openmp --enable-cuda --with-gpu-arch=20 --with-cuda-dir=/usr/local/cuda/ but

[Pw_forum] occupations

Dear all Which "occupations" better for "BNNT"? ("smearing" or "fixed") thanks a lot Bani Adam Faculty of Science Egypt

[Pw_forum] too many bands are not converged

Dear all When I run "Relax" , after 12 iteration run stoped and show me : "from c_bands : error # 1 too many bands are not converged stopping ..." thanks a lot Bani Adam Faculty of Science Egypt

[Pw_forum] absorption

Dear all Which Bravais-lattice better for absorption hydrogen on BNNT "Hexagonal and Trigonal P" or "Tetragonal P (st)" ? thanks a lot Bani Adam Faculty of Science Egypt

[Pw_forum] absorption

Dear all Which Bravais-lattice better for absorption hydrogen on BNNT "Hexagonal and Trigonal P" or "Tetragonal P (st)" ?

[Pw_forum] k-point

Dear all whether the number of k-points in final result of relax is effective?