[Pw_forum] generate pseudopotential

2012-09-08 Thread bf azi 
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

2012-09-02 Thread bf azi 
Hi Dear all

What is difference between "London" and "van der Waals interactions"?


Bani Adam
Faculty of Science
Egypt

[Pw_forum] pseudopotential for Vdw

2012-08-28 Thread bf azi 
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-DF2

2012-08-08 Thread bf azi 
Hi Dear all

In my system Van der waals interaction play important role and I use
PBE-Ultrasoft pseudopotential in my system and dft_input="vdm-df2" ,
But my Result not good and Diagram of Energy via Distance have not
good Minimum.

Can help me please?


Bani Adam
Faculty of Science
Egypt

[Pw_forum] vdW_kernel_table

2012-08-01 Thread bf azi 
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

2012-07-30 Thread bf azi 
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

2012-07-27 Thread bf azi 
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

2012-07-26 Thread bf azi 
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

2012-07-26 Thread bf azi 
Can you describe more?
I can not understand What to do for creating vdW pseudopotential?

Thanks a lot

[Pw_forum] pseudopotential

2012-07-25 Thread bf azi 
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)

2012-07-11 Thread bf azi 
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

2012-06-18 Thread bf azi 
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 Quantum-Espresso not compiled and show this error:

in /usr/local/cuda//lib64: checking for library containing
cudaGetDeviceCount... -lcudart
in /usr/local/cuda//lib64: checking for library containing cublasInit... no
in /usr/local/cuda//lib64: checking for library containing cufftPlan1d... no
in /usr/lib64/nvidia: checking for library containing cudaGetDeviceCount... no
in /usr/lib64/nvidia: checking for library containing cublasInit... no
in /usr/lib64/nvidia: checking for library containing cufftPlan1d... no
in /usr/local/cuda/lib64: checking for library containing
cudaGetDeviceCount... -lcudart
in /usr/local/cuda/lib64: checking for library containing cublasInit... no
in /usr/local/cuda/lib64: checking for library containing cufftPlan1d... no
configure: error: Please check if CUDA is correctly installed

Please help me

Thanks a lot

[Pw_forum] Harris-Foulkes estimate

2012-05-14 Thread bf azi 
Dear all

What is "Harris-Foulkes estimate"?

What a difference between "total energy" and "Harris-Foulkes estimate"
in scf.out?

thanks

Bani Adam
Faculty of Science
Egypt

[Pw_forum] occupations

2012-05-10 Thread bf azi 
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

2012-05-08 Thread bf azi 
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

2012-05-01 Thread bf azi 
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

2012-04-30 Thread bf azi 
Dear all

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

[Pw_forum] k-point

2012-04-27 Thread bf azi 
Dear all

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