Re: [Pw_forum] access forum from China

I just test, what one need is just adding an 's' after http, https://www.mail-archive.com/pw_forum@pwscf.org/ is accessable at least for me -- 庞瑞(PANG Rui) South University of Science and Technology of China/Department of Physics No.1088,Xueyuan Road, Shenzhen,Guangdong

Re: [Pw_forum] access forum from China

On Tue, Jun 9, 2015 at 5:17 AM, 庞瑞(PANG Rui) wrote: I always use > > http://pwscf.org/mailman/listinfo/pw_forum > > Is there any difference? > there is no difference in the contents, but mail-archive.com is easily searchable. Paolo -- Paolo Giannozzi, Dept. Chemistry,

Re: [Pw_forum] This is a supercell, fractional translations are disabled

On Tue, Jun 9, 2015 at 6:58 AM, Anjali Singh wrote: > > Found symmetry operation: I + ( -0.5000 0. 0.5000) > This is a supercell, fractional translations are disabled > > But I am doing calculation for bulk not for supercell. > this is what you think. The

Re: [Pw_forum] access forum from China

Dear Andrea: I always use http://pwscf.org/mailman/listinfo/pw_forum Is there any difference? This location works in different areas of China, I believe it is accessible from Wuhan. If it is the same with the location you post, your students can save their money to buy VPN. Sincerely.

Re: [Pw_forum] access forum from China

indeed not accessible in Wuhan. Best regards, Pu Zhang -- Faculty at School of Physics, Huazhong University of Science and Technology Room 819 (N.), Yifu Science and Technology Building 1037 Luoyu Road, Wuhan, China E-mail: puzhang0...@hust.edu.cn Homepage:

Re: [Pw_forum] access forum from China

Actually, I have access to http://www.mail-archive.com/pw_forum@pwscf.org/ On 06/09/2015 06:36 AM, Andrea Floris wrote: Dear all, I am supervising two Chinese MSc students, using QE. They work at the Wuhan University, China. From their location, they are unable to access the forum at

Re: [Pw_forum] access forum from China

unfortunately google is a long lost friend in mainland china On Tuesday, June 9, 2015, Axel Kohlmeyer wrote: > > On Jun 9, 2015 12:36 AM, "Andrea Floris" > wrote: > > > > Dear all, > > > > I am

Re: [Pw_forum] access forum from China

tell them to buy VPN service to climb over the god damnned GFW... that's the only way before the wall falls. On Tuesday, June 9, 2015, Andrea Floris wrote: > Dear all, > > I am supervising two Chinese MSc students, using QE. > They work at the Wuhan University, China. > >

Re: [Pw_forum] access forum from China

On Jun 9, 2015 12:36 AM, "Andrea Floris" wrote: > > Dear all, > > I am supervising two Chinese MSc students, using QE. > They work at the Wuhan University, China. > > From their location, they are unable to access the forum > at the site > >

[Pw_forum] access forum from China

Dear all, I am supervising two Chinese MSc students, using QE. They work at the Wuhan University, China. >From their location, they are unable to access the forum at the site http://www.mail-archive.com/pw_forum@pwscf.org/ As I see many students/scientists working from China and using the

Re: [Pw_forum] Optical Properties Problem

You must perform the Lanczos calculation along 3 directions: X, Y, and Z by setting ipol = 4 in the input file for the turbo_lanczos.x code, and ipol = 4 in the input file for the turbo_spectrum.x code. In this way you will obtain the polarisability tensor Chi and the oscillator strength S. If

[Pw_forum] Quick question about el-phon coupling calculation

Dear QE users, I have two quick question about the calculation of the el-phon couplings: 1) is it doable with both NC and US psps? 2) could you suggest some relevant literature to be read first? Thank you in advance, Carlo -- Carlo Motta PostDoc Researcher School of Physics and

Re: [Pw_forum] Error in running pw.x for band structure with free lattice reg.,

You cannot use k points labels with ibrav=0. In order to plot the bands of the 8 atoms cell, it is necessary to define the path in the cubic Brillouin zone giving the coordinates of the k points. HTH, Andrea On Sun, 2015-06-07 at 20:33 +0530, Muthu V wrote: > Dear All QE Users > > I am

Re: [Pw_forum] quantum_espresso 5.1.2 installation problem

On Mon, Jun 8, 2015 at 2:58 PM, Paolo Giannozzi wrote: > The Open64 compiler doesn't accept what all other compilers think is a valid > syntax (not sure what the standard says). what is valid also depends on the version of the standard that is supported. my guess is that

Re: [Pw_forum] quantum_espresso 5.1.2 installation problem

The Open64 compiler doesn't accept what all other compilers think is a valid syntax (not sure what the standard says). Try to replace the line REAL(DP), PARAMETER :: fact(0:8) = REAL((/1,1,2,6,24,120,720,5040,40320/),DP) with REAL(DP), PARAMETER :: fact(0:8) =

[Pw_forum] quantum_espresso 5.1.2 installation problem

Hi It is my first time to use quantum_espresso. I'm trying to install it on an hpc with redhat enterprise 6 and the following modules: gcc/4.8.1 blas/open64/64/1 mvapich2/open64/64/1.9 slurm/2.5.7 fftw3/openmpi/open64/64/3.3.3 blacs/openmpi/open64/64/1.1patch03 open64/4.5.2.1

Re: [Pw_forum] scf

On 08/06/2015 11:32, Paolo Giannozzi wrote: > something like "mpirun -np 32 pw.x -some-valid-keyword -inp somefile .." I bet on something like mpirun -np 32 pw.x -some-valid-keyword $some_unset_variable -inp somefile -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Université Paris 6 +33 (0)1

Re: [Pw_forum] Pw_forum Digest, Vol 95, Issue 6

On 08/06/2015 08:49, Amreen Bano wrote: > _input > prefix="CZO" > outdir='./dir'/ > You inverted the / and the ' in this line. Please do not answer to daily digests when writing new emails to this list. regards -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Université Paris 6 +33 (0)1

[Pw_forum] Optical Properties Problem

I am performing optical properties with few compounds. I have done the SCF calculation at gamma successfully. also i have done the lanzos.x and spetrum.x files but I am getting only Chi with omega(Ry). how do i get absorption spetra with respect to wave number? kindly suggest me correct path.

Re: [Pw_forum] scf

On Mon, Jun 8, 2015 at 11:15 AM, H.Y Geoffrey Tse wrote: Message from routine get_command_line: > unexpected argument # 2 :-inp > [...] > I enclose the file input here. > the input file is unrelated with the message: the problem is in the command line you

[Pw_forum] scf

Dear all, I have trouble, running a simulation with 156 atoms. The calculation just stopped without going further at this point ... [0] MPI startup(): shm data transfer mode Message from routine get_command_line: unexpected argument # 2 :-inp Program PWSCF v.5.1.1 starts on

Re: [Pw_forum] How to disable parallel configuration

Dear Gargee, Are you running QE-GPU on your laptop? Most likely it is not going to work or, if works, it is going to be slow anyway. GPU embedded in laptops are not powerful enough, QE-GPU works better with NVIDIA TESLA GPU (e.g. K20, K40 and K80). These cards are designed for compute

[Pw_forum] How to disable parallel configuration

Sir , I am having error of following type MPI_ABORT was invoked on rank 0 in communication MPI_COMM_WORLD with error code 0. I am running my program from my laptop. I am trying to disable parallel configuration from the help of following link : https://github.com/fspiga/QE-GPU I shall be

Re: [Pw_forum] Pw_forum Digest, Vol 95, Issue 6

On Mon, Jun 8, 2015 at 8:49 AM, Amreen Bano wrote: > Dear all, >I am a new user, and i want to calculate the optical spectra using TDDFT. > I have done SCF calculation at gamma but when i run the Lanczos.x file an > error messege occured says: as a new user, you