**************************************************************************************************** * * * aflow - STEFANO CURTAROLO Duke University 2003-2021 * * High-Throughput ab-initio Computing Project * * * **************************************************************************************************** LATEST VERSION OF THE FILE: materials.duke.edu/AFLOW/README_AFLOW_APENNSY.TXT **************************************************************************************************** APENNSY MODE (SC 2009-2014: the pennsy project) aflow --apennsy ... then --help OR Load library options are: --lib2 (loads LIB2 of binary alloys) --alloy Element1Element1... --list (gives a list of available alloys) One of the two options MUST be specified to enter in apennsy mode. MODIFIERS --server=aflow.org Connects to aflow.org and download the list of servers containing thermodynamic informations. Uses the aflowlib REST-API to download the data (default if apennsy does not find the LIB* directories in the server). --neglect=1,2,3,4,5,662.AB, Neglects structure /1/ /2/ ... /662.AB/ ... from the phase diagram --noclean In this case you need to specify the correct alloy with pseudopotential, e.g. --alloy AgMo_pv, and you will receive the file with the right name. Output options are: --hull (prepare gnuplot/matlab code for the convex hulls) it will run as "gnuplot code" or "matlab -nodesktop -r file ..." --shull (prepare matlab code for the small convex hulls) it will run as "gnuplot code" or "matlab -nodesktop -r file ..." --matlab (use matlab to plot) --gnuplot (use gnuplot to plot DEFAULT) --energy (prepare the latex code for the pdf analisys) --nolatex (remove latex stuff from output) --print=html (makes html code when appropriate) --print=hyperlinks (add hyperlinks to the LATEX/HTML code) --reference (|ref) gives the reference paper for that system --update (loads the alloy, makes the picture and makes the pdf) --keep="filextensions_separated_by_commas" "tex" keeps *.tex during the process (if appropriate) "eps" keeps *.eps during the process (if appropriate) "dvi" keeps *.dvi during the process (if appropriate) "toc" keeps *.toc during the process (if appropriate) "GPL or gnuplot" keeps gnuplot code during the process (if appropriate) "MAT or matlab" keeps matlab code during the process (if appropriate) "jpg" keeps *.jpg during the process (if appropriate) "png" keeps *.png during the process (if appropriate) "gif" keeps *.gif during the process (if appropriate) --cite add appropriate \\cite{} after the alloy title --snapshot wrap up containing --update, --keep=tex, --cite, --print=hyperlinks --data (prints raw data in self-explanatory form for other codes) --web (prints input file for the web awrapper page) --all --fcc --bcc --hcp --uncle (prints input file for uncle cluster expansion program) --fcc --bcc --hcp --Htot | --enthalpy_total (prints the total enthalpy of the unit cell) --Hat | --enthalpy_atom (prints the enthalpy per atom in the unit cell) (if no enthalpy mode is chosen, then Htot is the default). --Hfat | --enthalpy_formation_atom (prints the enthalpy per atom in the unit cell) (if no enthalpy mode is chosen, then Htot is the default). --mix | --miscibility (makes the aflow_nomix.cpp file for automatic miscibility determination, cutoff is MISCIBILIT_SYSTEM_CUTOFF and it is in aflow.h) --information Prints information of each calculation in seconds time(secs) cores(int) time*cores(secs) mem(MB) --experiments Prints the prototype of the aflow_mix_experiments.cpp file --miedema Prints the Miedema predictions --humerothery Prints the Hume-Rothery predictions --statistics Prints statistics --order Order project (values in meV) --rules Rules project for LIBRARYU --protocheck Check the relaxed POSCARs and fix name in phase diagram --oss=cout Prints in "cout" mode. Output pictures format are (through matlab code): --print=eps (not necessary, it will always write eps puctures) // XHOST.vflag --print=jpg (make the matlab code to create the jpg pic) // XHOST.vflag --print=pdf (make the matlab code to create the pdf pic) // XHOST.vflag --print=gif (make the matlab code to create the gif pic) // XHOST.vflag --print=png (make the matlab code to create the png pic) // XHOST.vflag --quiet (writes less on the picture, usefull for websites) EXAMPLE If you have gnuplot and wget available, this command should produce a pdf: aflow --alloy AgCd --hull --energy **************************************************************************************************** * * * aflow - STEFANO CURTAROLO Duke University 2003-2021 * * High-Throughput ab-initio Computing Project * * * ****************************************************************************************************