Re: [Pw_forum] Looking for fft headers

2017-09-12 Thread Mahmood Naderan
OK thank you very much. It seems that "make depend" in the middle of the procedure caused such incomplete binary files. I can now see many binary files in bin/ Regards, Mahmood On Tuesday, September 12, 2017, 7:22:37 PM GMT+4:30, Paolo Giannozzi wrote:

Re: [Pw_forum] Applying vdW to only part of a system

2017-09-12 Thread Alberto Otero de la Roza
Hi Ian, Your results sound reasonable to me, but unless I'm misunderstanding what you are doing it sounds a bit like comparing apples and oranges. A some-small-% underestimation of the equilibrium lattice parameter relative to the experimental lattice constant is more or less the correct result

Re: [Pw_forum] Looking for fft headers

2017-09-12 Thread Paolo Giannozzi
The problem with fft_scalar.FFTW3.f90 is still there. You need to add -I/share/apps/computer/fftw-3.3.6-pl2/include to IFLAGS in make.inc, then make all Paolo On Tue, Sep 12, 2017 at 1:41 PM, Mahmood Naderan wrote: > >no ... you should see many links to executables in

Re: [Pw_forum] Applying vdW to only part of a system

2017-09-12 Thread Matthieu Fortin-Deschênes
You might want to look at this: https://www.mail-archive.com/pw_forum@pwscf.org/msg28550.html Matthieu Ian Shuttleworth a écrit : > Hi all > > First, thanks for all the replies. > > My thoughts are that I want vdW for the adsorbate-adsorbate interaction, > the

Re: [Pw_forum] Looking for fft headers

2017-09-12 Thread Mahmood Naderan
>no ... you should see many links to executables in bin/ Weird... I started from scratch. Please see the output at https://pastebin.com/HdQS6ANe Let me know which step I missed at the make. Thanks. Regards, Mahmood ___ Pw_forum mailing list

Re: [Pw_forum] Error forrtl: severe (24): end-of-file during read, unit 27, file /h/f/Q/pwscf.update

2017-09-12 Thread Madhurya Chandel
Respected Sir, One more thing I am still not able to get the solution of the error forrtl: severe (24): end-of-file during read, unit 27, file /home/f2013877/QE/Madhurya/pwscf.update Image PCRoutineLineSource pw.x 00B8E509

Re: [Pw_forum] Applying vdW to only part of a system

2017-09-12 Thread Ian Shuttleworth
Hi all First, thanks for all the replies. My thoughts are that I want vdW for the adsorbate-adsorbate interaction, the adsorbate-substrate interaction but not for the bulk substrate-substrate interaction. When setting up a surface simulation, you can first determine a bulk lattice constant.

Re: [Pw_forum] Error forrtl: severe (24): end-of-file during read, unit 27, file /h/f/Q/pwscf.update

2017-09-12 Thread Madhurya Chandel
Respected Sir, As you said in the previous mail that due to Fe-O and O-O distance my molecule will not converge. 1) So to make it converge what are the changes I have to do? 2) How will it affect the molecule converge? Is there any relation between distance and converge? Please help me to clear

Re: [Pw_forum] Applying vdW to only part of a system

2017-09-12 Thread Tone Kokalj
On Mon, 2017-09-11 at 17:54 +0200, Evren Ataman wrote: > I think, the only thing you need to do is to set the name for the > atoms of the benzene as, say C1, and set the C6 parameters for these > C1 atoms to of C and set the rest of the atoms' C6 parameters to > zero. Actually you need to set

Re: [Pw_forum] Looking for fft headers

2017-09-12 Thread Paolo Giannozzi
On Tue, Sep 12, 2017 at 10:07 AM, Mahmood Naderan wrote: I think make depend is needed to update the chain for a modified makefile, > e.g. make.inc. > I don't think so: make.depend files list the dependencies of fortran files (and a few C files) upon other fortran files

Re: [Pw_forum] Looking for fft headers

2017-09-12 Thread Mahmood Naderan
I think make depend is needed to update the chain for a modified makefile, e.g. make.inc. Though I am not sure, but it fix the error. One more question. I built with "make all" and I see two binary files iotk_print_kinds.x iotk.x is that all? Regards, Mahmood On Tuesday, September