Re: [Wien] Regarding to generate CH3NH3PbI3 cubic struct file for space group Pm-3m (221)

A brief view in XCrySDen of Spacegroup: 221_Pm-3m a = b = c = 6.3391 alpha = beta = gamma = 90 Pb (0, 0, 0) I (0, 0.072, 0.5) C (0.426, 0.426, 0.5) or (0.574, 0.574, 0.5) N (0.627, 0.627, 0.5) from the article titled "CH_3 NH_3 PbI_3 , A Potential Solar Cell Candidate: Structural and

Re: [Wien] Regarding to generate CH3NH3PbI3 cubic struct file for space group Pm-3m (221)

To add to what Gavin said, I previously used WIEN2k to calculate (pseudo-)cubic CH3NH3PbI3. This structure had some geometry optimization (hence it is not a perfect cube anymore) and internal positions were optimized with the MSR1a method. If you want to use that structure, the atomic

Re: [Wien] About the magnetic moment of vanadium in vanadium sulphide

First, as Gavin told, your convergence criteria are too bad to decide about your magnetic moments just try to improve them in steps say up to ec 10^-6 cc 10^-3 and see what happens with the moments (that was why I asked fror it) however be sure you have enough k-points I assume you used the

Re: [Wien] PBS run

Does lapw0 exist in your WIEN2k directory (/home/sjana/WIEN2k_14.2)? Maybe #PBS -V is needed [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15985.html ]. On 9/8/2017 1:42 AM, Subrata Jana wrote: Dear All,  I am trying to run WIEN2k parallel. My shell script is looking

Re: [Wien] About the magnetic moment of vanadium in vanadium sulphide

Now I am a little confused do you think that it was the convergence criteria that I found a magnetic moment of 2.5 mu_B instead of 0.05 mu_B at the V ? or did I make another mistake ;-) Indeed, you are right, the 0.05 mu_B might be a result of to bad convergence however, to check if such a

Re: [Wien] Error in WIENNCM running in parallel mode

Sorry, I currently don't know the answer to your question.  Maybe someone else does. I don't know what version of WIEN2k that the WIENncm was branched and then modified from or what the last WIEN2k version it was kept up to date with. The WIENncm page [

Re: [Wien] PBS run

You might have a look at the "WIEN2k-notes of the University of Texas" document (slide 7) at: http://susi.theochem.tuwien.ac.at/reg_user/faq/pbs.html The line: echo -n 'lapw0:' > .machines It looks like that writes to the .machines file: lapw0: However, you need to have it write the

Re: [Wien] About the magnetic moment of vanadium in vanadium sulphide

I would say that -cc 0.001 -ec 0.001 are certainly too large. Also, a more subtle point. When you say you use "-eece" what hybrid fraction? Is that the right fraction? How do you know if it is the right value to use? On Sep 8, 2017 9:13 AM, "Fecher, Gerhard" wrote: > Now I

[Wien] PBS run

Hi Gavin Abo, I change my job script as follows: # #!/bin/bash #PBS -N wien2k #PBS -o out.log #PBS -j oe #PBS -l nodes=1:ppn=1 # Load Intel environment source /apps/intel_2016_u2/compilers_and_libraries_2016.2.181/linux/bin/compilervars.sh intel64 cd

Re: [Wien] problem when running berrypi

I cannot recall if BerryPI works with Python 2.6.  You can try it, but maybe it doesn't work as section "8.2 BerryPI (Modern theory of polarization)" in the WIEN2k 17.1 usersguide on page 149 has: "It consists of a set of Python scripts (*requires* *Python 2.7* and the NumPi library) and uses

[Wien] PBS run

Dear All, I am trying to run WIEN2k parallel. My shell script is looking like this. However, in the out.log file it is showing -- lapw0: Command not found. > stop error --- please help. ###

Re: [Wien] PBS run

It look like something is wrong with this line [ https://stackoverflow.com/questions/26816605/awk-fatal-cannot-open-file-for-reading-no-such-file-or-directory ]: awk '{print "1:"$1":1"}' $PBS_NODEFILE >>.machines Maybe quotes are needed around the $PBS_NODEFILE: awk '{print "1:"$1":1"}'

[Wien] PBS run

Hi Gavin Abo, It looks I am facing the same problem. ## #!/bin/bash #PBS -N wien2k #PBS -o out.log #PBS -j oe #PBS -l nodes=1:ppn=1 # Load Intel environment source /apps/intel_2016_u2/compilers_and_libraries_2016.2.181/linux/bin/compilervars.sh intel64 export

Re: [Wien] Error in WIENNCM running in parallel mode

Dear Gavin, Thank you for the helpful link! I think that's the bug! Indeed I have fixed a bug of wienncm by modifying the lines related to block size in zhcgst.f (SRC_lapw1), but here is one more... It seems to me WIENncm is really out-of-dated, and there are quite a few bugs to be fixed. I am

[Wien] (no subject)

Hi Before doing the calculation again with the new energy and charge criterion I let you this old article http://journals.jps.jp/doi/abs/10.1143/JPSJ.14.196 Best regards ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] problem when running berrypi

Dear Professor   Gavin, Thank you for your suggestion, but for my case I am working with wien2k14, also you said that I need to use wien2wannier, should I compiled and use it with BerryPi? I appreciate for your answer. Regards, Halim Le Vendredi 8 septembre 2017 11h45, Gavin Abo

Re: [Wien] Error in WIENNCM running in parallel mode

Dear Gavin, Thank you for your prompt replay. I have checked that energy_1 has been properly generated. The lapw2.error says: 'FERMI' - number of k-points inconsistent when reading kgen 'FERMI' - check IN1 and KGEN files! I have generated the k mesh using initncm, and set the total number of k