phonopy-manual

phonopymanualRelease1.6.2AtsushiTogoDecember17,2012CONTENTS1Examples11.1Si.....................................................11.2NaCl...................................................31.3MgB2charactersofireduciblerepresentations.............................71.4Al-QHA.................................................91.5Si-gruneisen...............................................92TutorialusingVASPascalculator112.1Pre-process................................................112.2Calculationofsetsofforces.......................................112.3Post-process...............................................123Workflow154Downloadandinstall175Features195.1Bandstructure..............................................195.2Densityofstates.............................................195.3Thermalproperties............................................195.4Animation................................................195.5Plotandoutput..............................................195.6CalculationofmodeGrüneisenparameters...............................196Inputfiles216.1Settingfile................................................216.2Structurefile(POSCAR).........................................216.3Forcefile(FORCE_SETS)........................................226.4FORCE_CONSTANTS..........................................236.5QPOINTS(optional)...........................................236.6BORN(optional).............................................247Outputfiles257.1Listoffiles................................................257.2HowtoreadphonopyYAMLfiles....................................268Settingtags298.1Basictags.................................................298.2Displacementcreationtags........................................308.3Bandstructurerelatedtags........................................31i8.4DOSrelatedtags.............................................328.5Thermalpropertiesrelatedtags.....................................338.6Specificq-points.............................................348.7Symmetry................................................348.8Forceconstants..............................................348.9Createanimationfile...........................................358.10Createmodulatedstructure........................................368.11Charactersofirreduciblerepresentationsofphononmodes.......................379Commandoptions399.1Help(-hor--help)..........................................399.2CreateFORCE_SETS..........................................409.3CreateFORCE_CONSTANTS......................................409.4Createsupercellanddisplacements...................................409.5Createprimitivecell...........................................419.6Graphplotting..............................................419.7Meshnumbers..............................................419.8Thermalproperties............................................419.9Thermaldisplacements..........................................429.10Smearingwidth..............................................429.11CalculateDOS..............................................429.12Unitconversionfactor..........................................429.13non-analyticaltermcorrection......................................429.14Loglevel.................................................439.15Crystalsymmetry.............................................439.16Inputcell.................................................439.17ReadandwriteFORCE_CONSTANTS..................................4410Auxiliarytools4510.1bandplot................................................4510.2pdosplot................................................4510.3propplot................................................4610.4dispmanager.............................................4610.5outcar-born.............................................4611Quasiharmonicapproximation4911.1Usageofphonopy-qha........................................4911.2Theoryofquasi-harmonicapproximation................................5112CalculationofmodeGrüneisenparameters5312.1Usageofgruneisen..........................................5312.2MethodtocalculatemodeGrüneisenparameters............................5513Interfaces5713.1VASP&phonopycalculation......................................5713.2VASP-DFPT&phonopycalculation...................................5713.3Wien2k&phonopycalculation.....................................5913.4FHI-aims&phonopycalculations....................................5913.5Usingphonopyasapythonmodule...................................6014Formulations6714.1Second-orderforceconstants......................................6714.2ThePalinski-Li-Kawazoemethod....................................6715Howtocitephonopy71ii15.1Citationofphonopy...........................................7116References7316.1Methodusedinphonopy.........................................7316.2Othermethodsforcalculatingforceconstants..............................7316.3Forthestudyofbasics..........................................7417ChangeLog7517.1Nov-13-2012: