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Boltztrap tools userguide hilal balout 2018

BoltzTraP Tools UserGuide Hilal BALOUT C What is BoltzTraPTools BoltzTraPTools is an interface written using Python language It allows to parse and plot BoltzTraP output DATA trace condtens trace ?xdoping and condtens ?xdoping in greater detail For that Numpy and Matplotlib Pylab Python packages are needed All ?les can be downloaded from here BoltzTraPTools includes four folders ? src includes source ?les ? doc includes the user guide and some tutorials ? tests includes two BoltzTraP examples output data ? scripts includes some scripts using BoltzTraPTools What BoltzTraPTools can do As mentionned before BoltzTraPTools can read all TRACE and CONDTENS output ?les Therefore it will be possible to plot the following quantities ? Energy level ? Temperature T ? Seebeck Coi ?ecients S Sxx Syy and Szz ? Electrical Conductivity ? ?xx ?yy and ?zz ? Power Factor PF PFxx PFyy and PFzz ? Thermal Conductivity ? ?xx ?yy and ?zz ? Number of Carriers n ? Hall Coef ?cient RH ? Electronic Speci ?c Heat c ? Pauli Magnetic ? C BoltzTraPTools Functions BoltzTraPTools consists six functions which allow to collect and plot DATA from a ?le LabelsInit to initialize units and scale factors for all quantities ScalingDATA to set and scale all quantites FileRead to read from ?le DATAProcess to collect DATA for given parameters Temperature Energy GetDATA is a subfunction of DATAProcess Plot DATA to plot DATA by using Pylab Python Package Quantites Units and Scale Factors The default units of all quantities are listed below Quantity Label Unit Scale Factor Energy level E Ry Temperature T T K Number of Carriers n N e uc Density of Stats n DOS e uc Seebeck Coef ?cient S S V K Electrical Conductivity ? Sigma cm s Power Factor S ? PF W K cm s Thermal Conductivity ? Kappa W m K s Hall Coef ?cient RH R H m C Electronic Speci ?c Heat c c J mol K Pauli Magnetic ? chi m mol However using Scaling DATA function units and scale factors can be modi ?ed for all quantities With this feature the unit and the scale factor for every quantitiy must be given manually First all quantities informations must be initialized by Labels Init function C ? As below labels LabelsInit labels will be a dictonary which contains all quantitiy informations such index label unit and scale factor Then all quantites can be scaled or all default parameters can be conserved ? As below ScalingDATA labels Setting of Units and Scale Factors y n n Default Set Setting of Units and Scale Factors y n y Manual Set However it is possible to scale an individual quantitiy ? Example scaling of Seebeck coef ?cient of about and its unit becomes V K labels LabelsInit ScalingDATA labels Out Setting of Units and Scale Factors y n n Default Set print labels S Out ' Seebeck ' ' S ' ' V K ' labels S e the fourth index corresponds to the quantitiy scale