Search found 51 matches

by aromero
Thu Oct 12, 2017 9:03 pm
Forum: Jobs and Other Announcements
Topic: Postdoc in Chicago and West Virginia
Replies: 0
Views: 6990

Postdoc in Chicago and West Virginia

The University of Illinois at Chicago and West Virginia University seek to hire a Postdoctoral Research Associate– Computational Condensed Matter Physics. This position supports the SI2-SSE-NSF project titled “Software framework for strongly correlated materials: from DFT to DMFT” by Hyowon Park (Un...
by aromero
Thu Oct 12, 2017 8:29 pm
Forum: Jobs and Other Announcements
Topic: PostDoc in Chicago and West Virginia
Replies: 0
Views: 6929

PostDoc in Chicago and West Virginia

The University of Illinois at Chicago and West Virginia University seek to hire a Postdoctoral Research Associate– Computational Condensed Matter Physics. This position supports the SI2-SSE-NSF project titled “Software framework for strongly correlated materials: from DFT to DMFT” by Hyowon Park (Un...
by aromero
Wed May 29, 2013 12:53 am
Forum: Response calculations
Topic: visualize phonon
Replies: 1
Views: 2599

Re: visualize phonon

I have seen a script and I should have one around but for the time being, this is simple, just store the eigen vectors from your anaddb and then use Jmol to see
them. Another posibility is to use v_sim, which can be linked to the abinit output and do the same analysis.
by aromero
Tue Apr 24, 2012 11:46 am
Forum: Response calculations
Topic: error while running the code
Replies: 5
Views: 9403

Re: error while running the code

did you try to run a very simple case, as diamond Si and see how the paralellization goes? instead of running a very complicated
test, I would test something much simple and see if the system is well parallelized and if the memory is Ok
by aromero
Tue Apr 24, 2012 11:42 am
Forum: Configuring and compiling ABINIT
Topic: Compiling 6.13.3 in Lion Mac OS [SOLVED]
Replies: 20
Views: 39439

Re: Compiling 6.13.3 in Lion Mac OS [SOLVED]

I have reinstalled the gcc in lion after the xcode reinstallation and I am having exactly the same problem.
by aromero
Tue Apr 24, 2012 9:37 am
Forum: Configuring and compiling ABINIT
Topic: Compiling 6.13.3 in Lion Mac OS [SOLVED]
Replies: 20
Views: 39439

Re: Compiling 6.13.3 in Lion Mac OS [SOLVED]

Second case. Thanks.
by aromero
Tue Apr 24, 2012 9:36 am
Forum: Configuring and compiling ABINIT
Topic: Compiling 6.13.3 in Lion Mac OS [SOLVED]
Replies: 20
Views: 39439

Re: Compiling 6.13.3 in Lion Mac OS [SOLVED]

Sorry, I forgot to include the config.log. Here is the first case.
by aromero
Tue Apr 24, 2012 9:33 am
Forum: Configuring and compiling ABINIT
Topic: Compiling 6.13.3 in Lion Mac OS [SOLVED]
Replies: 20
Views: 39439

Re: Compiling 6.13.3 in Lion Mac OS [SOLVED]

Well.. herewith I am including two different config.log. The first one was created only with the ./configure command, while the second one was created with ./configure --with-dft-flavor=none --with-trio-flavor=none The errors for the first case looks like: cpp -P -std=c99 -I/Users/aldoromero/Abinit/...
by aromero
Fri Apr 20, 2012 2:50 pm
Forum: Configuring and compiling ABINIT
Topic: Compiling 6.13.3 in Lion Mac OS [SOLVED]
Replies: 20
Views: 39439

Re: Compiling 6.13.3 in Lion Mac OS [SOLVED]

Dear Kane and Yann thanks for your replies. I have been trying to go through and still I am unsuccesful. The gcc came with XCODE and the gfortran I did download it from hpc.sourceforge.net (lion version and binaries) If I use configure without any flag, and after I use make, I get errors related to ...
by aromero
Sat Apr 14, 2012 5:53 pm
Forum: Configuring and compiling ABINIT
Topic: Compiling 6.13.3 in Lion Mac OS [SOLVED]
Replies: 20
Views: 39439

Re: Compiling 6.13.3 in Lion Mac OS [SOLVED]

Dear Kane thanks for your response. I did compile libxc without any problem but now when I am trying to link it through the configure as ./configure --with-libxc-incs="-I/opt/etsf/include" --with-libxc-libs="-L/opt/etsf/lib -lxc" I get the error ==================================...
by aromero
Thu Apr 12, 2012 4:13 pm
Forum: Configuring and compiling ABINIT
Topic: Compiling 6.13.3 in Lion Mac OS [SOLVED]
Replies: 20
Views: 39439

Re: Compiling 6.13.3 in Lion Mac OS [SOLVED]

THANKS both of you for your kind reply. I have tried to follow your advices but maybe I got lost. I did change my .bashrc and I did include the line export MKDIR_P="/bin/mkdir -p" then, I did download the coreutils in macport but still is not compelling. After doing the two previous steps ...
by aromero
Sun Apr 08, 2012 11:51 pm
Forum: Configuring and compiling ABINIT
Topic: Compiling 6.13.3 in Lion Mac OS [SOLVED]
Replies: 20
Views: 39439

Compiling 6.13.3 in Lion Mac OS [SOLVED]

I have tried to compile again the most recent version of Abinit (6.13.3) in a brand new Mac Os 10.7.3. I have recreated all necessary files (automake, lib tool, etc) and I did try to compile after configuration and the errors are again really weird.. any advice will be welcome Thanks! --------- MacB...
by aromero
Wed Nov 30, 2011 2:26 pm
Forum: Configuring and compiling ABINIT
Topic: Compiling 6.11.2 [SOLVED]
Replies: 8
Views: 10742

Re: Compiling 6.11.2 [SOLVED]

Dear Yann

after
config/scripts/clean-source-tree

I did issue the makemake and the configure. I am including here both outputs (the screen outputs)

Thanks a lot
by aromero
Tue Nov 29, 2011 6:34 pm
Forum: Configuring and compiling ABINIT
Topic: Compiling 6.11.2 [SOLVED]
Replies: 8
Views: 10742

Re: Compiling 6.11.2 [SOLVED]

Yann. I did the makedist first, after I did create the tmp in the fallbacks directory, copy the config.mk from the fallbacks directory into this directory, then, I did run configure (the three subdirectories you were talking about were created) and I did try to compile but it stops in the usual plac...
by aromero
Tue Nov 29, 2011 3:56 pm
Forum: Configuring and compiling ABINIT
Topic: Compiling 6.11.2 [SOLVED]
Replies: 8
Views: 10742

Re: Compiling 6.11.2 [SOLVED]

I did download the recent merge version of 6.11.2 and still I am unable to compile. I did create the stamps directory within the fallbacks but that did not help. When I did so, I got the error make all-recursive Making all in fallbacks make fox The build of fox has been disabled Checking build of fo...
by aromero
Tue Nov 22, 2011 2:16 pm
Forum: Configuring and compiling ABINIT
Topic: Compiling 6.11.2 [SOLVED]
Replies: 8
Views: 10742

Re: Compiling 6.11.2 [SOLVED]

Dear Yann I am including here the config.log. I am compiling it in my mac ox 10.6.8, where I have been using Abinit for development for the last few years. I have not changed anything in my configuration in the last few months and all previous Abinit versions did pass the compilation, I was using gf...
by aromero
Mon Nov 21, 2011 5:50 pm
Forum: Configuring and compiling ABINIT
Topic: Compiling 6.11.2 [SOLVED]
Replies: 8
Views: 10742

Compiling 6.11.2 [SOLVED]

After configure in my computer, I did just use the make to go through the compilation process but after that and only few lines I am getting make all-recursive Making all in fallbacks make fox The build of fox has been disabled touch: stamps/fox-install-stamp: No such file or directory make[3]: *** ...
by aromero
Mon Jun 27, 2011 12:29 am
Forum: Response calculations
Topic: Splitting at the Gamma Point in NaH
Replies: 3
Views: 4032

Re: Splitting at the Gamma Point in NaH

Gamma is an independent calculation where you get directly the LO/TO splitting. You hacve to activate your d/dk calculation and then the response to the electric field
and you should be able to get the LO/TO... with no problem.

regards

-aldo.
by aromero
Sun Jun 26, 2011 11:50 pm
Forum: Ground state
Topic: Lattice Enthalpy
Replies: 1
Views: 2065

Re: Lattice Enthalpy

Relax you system at zero pressure, they make a run to different volumes (larger and smaller than the ground state) and you can obtain directly E+PV, or
you can also use an equation of state to find the enthalpy.

regards

-aldo.
by aromero
Thu Mar 10, 2011 4:26 am
Forum: Configuring and compiling ABINIT
Topic: Error configuring 6.7.1
Replies: 6
Views: 5144

Re: Error configuring 6.7.1

It did work!.. I will appreciate if you can send the libxc for mac 32... it will be great to compile Abinit as it should..
Thanks!
by aromero
Tue Mar 08, 2011 7:26 pm
Forum: Configuring and compiling ABINIT
Topic: Error configuring 6.7.1
Replies: 6
Views: 5144

Re: Error configuring 6.7.1

Sorry Alai, but finally it did not work. I did use for example ./configure --with-dft-flavor=wannier90 and still tries to compile with the libxc. By looking into the config.log, I do notice that there are some error messages coming from this as: configure:33520: WARNING: falling back to internal lib...
by aromero
Tue Mar 08, 2011 6:51 pm
Forum: Configuring and compiling ABINIT
Topic: Error configuring 6.7.1
Replies: 6
Views: 5144

Re: Error configuring 6.7.1

Thanks Alain, it did work as charm!
by aromero
Tue Mar 08, 2011 3:41 am
Forum: Configuring and compiling ABINIT
Topic: Error configuring 6.7.1
Replies: 6
Views: 5144

Error configuring 6.7.1

Dear Abinitiers.. I have tried to configure the new 6.7.1 branch. Due to specific problems in my mac, I never include the libxc and use the configure command: ./configure --disable-libxc and this command usually worked out in all previous branches but now, in this new branch I get the error === Buil...
by aromero
Mon Feb 28, 2011 8:02 pm
Forum: Response calculations
Topic: No convergence in ddk
Replies: 7
Views: 6012

Re: No convergence in ddk

Following what Matt has suggested, please check convergence of the ground state.. is it converged? what about the eigenvalues? you can check that and see if there is anything weird in one of them, which of course, it is easy to solve by increasing a bit the number of bands.. what is the obtained gap...
by aromero
Thu Dec 16, 2010 1:29 am
Forum: Configuring and compiling ABINIT
Topic: Makefile not created after merging [SOLVED]
Replies: 7
Views: 6600

Re: Makefile not created after merging [SOLVED]

I am now using the 6.5.2 version.. things have progresses... then I did ./configure --enable-fc-wrapper and after the make, I got (by the way, netcdf was successfully compiled): ABINIT WRAPPER BEGIN gfortran -ffree-form -g -ffree-line-length-none -O2 -mtune=native -march=native -mfpmath=sse -c libxc...