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BoltzTraP_Tools UserGuide Hilal BALOUT 2018 1 1 What is BoltzTraP_Tools? BoltzT

BoltzTraP_Tools UserGuide Hilal BALOUT 2018 1 1 What is BoltzTraP_Tools? BoltzTraP_Tools is an interface written using Python 2 language[1]. It allows to parse and plot BoltzTraP [2] output DATA ( .trace, .condtens,.trace_ﬁxdoping, and .condtens_ﬁxdoping) in greater detail. For that Numpy[3] and Matplotlib[4] (Pylab) Python packages are needed. All ﬁles can be downloaded from here. BoltzTraP_Tools includes four folders: • src : includes source ﬁles. • doc : includes the user guide and some tutorials. • tests : includes two BoltzTraP examples (output data). • scripts : includes some scripts using BoltzTraP_Tools. 2 What BoltzTraP_Tools can do? As mentionned before BoltzTraP_Tools can read all TRACE and CONDTENS output ﬁles. Therefore, it will be possible to plot the following quantities : • Energy level : ϵ • Temperature : T • Seebeck Coiffecients : S, Sxx, Syy, and Szz • Electrical Conductivity : σ, σxx, σyy, and σzz • Power Factor : PF, PFxx, PFyy, and PFzz • Thermal Conductivity : κ, κxx, κyy, and κzz • Number of Carriers : n • Hall Coefﬁcient : RH • Electronic Speciﬁc Heat : c • Pauli Magnetic : χ 2 3 BoltzTraP_Tools Functions BoltzTraP_Tools consists six functions which allow to collect and plot DATA from a ﬁle: 1. Labels_Init : to initialize units and scale factors for all quantities. 2. Scaling_DATA : to set and scale all quantites. 3. File_Read : to read from ﬁle. 4. DATA_Process : to collect DATA for given parameters (Temperature, Energy ...). 5. Get_DATA : is a subfunction of DATA_Process. 6. Plot_DATA : to plot DATA by using Pylab Python Package. 4 Quantites : Units and Scale Factors The default units of all quantities are listed below : Quantity Label Unit Scale Factor Energy level (ϵ) E Ry 1.0 Temperature (T) T K 1.0 Number of Carriers (n) N e/uc 1.0 Density of Stats (n(ϵ)) DOS e/uc 1.0 Seebeck Coefﬁcient (S) S V/K 1.0 Electrical Conductivity (σ) Sigma 1/(Ω.cm.s) 1.0 Power Factor (S2σ) PF W/(K2.cm.s) 1.0 Thermal Conductivity (κ0) Kappa W/(m.K.s) 1.0 Hall Coefﬁcient (RH) R_H m3/C 1.0 Electronic Speciﬁc Heat (c) c J/(mol.K) 1.0 Pauli Magnetic (χ) chi m3/mol 1.0 However, using Scaling_DATA function, units and scale factors can be modiﬁed for all quan- tities. With this feature, the unit and the scale factor for every quantitiy must be given manually. 1. First, all quantities informations must be initialized by Labels_Init() function. 3 • As below : labels = Labels_Init() labels will be a dictonary which contains all quantitiy informations such: index, label, unit and scale factor. 2. Then, all quantites can be scaled or all default parameters can be conserved. • As below : Scaling_DATA(labels) "Setting of Units and Scale Factors (y/n) ? >" n # Default Set. "Setting of Units and Scale Factors (y/n) ? >" y # Manual Set. 3. However, it is possible to scale an individual quantitiy. • Example: scaling of Seebeck coefﬁcient of about 106 and its unit becomes µV/K: labels = Labels_Init() Scaling_DATA(labels) # Out: "Setting of Units and Scale Factors (y/n) ? >" n # Default Set. print labels["S"] # Out: [4, ' Seebeck ', ' $S$; ', ' ($V/K$) ', 1.0] labels["S"][4]= 1e6 # the fourth index corresponds to the quantitiy scale factor. labels["S"][3]= " ($\mu V/K$) " # the third index corresponds to the quantitiy unit. print labels["S"] # Out: [4, ' Seebeck ', ' $S$; ', ' ($\\mu V/K$) ', 1000000.0] More informations can be found in Scaling_Qunatities Tutorial. 4 5 Files Type: 5.1 Trace and Condtens Files Trace and Condtens output ﬁles contain all calculated quantites as a function of temperature and energy. 5.2 N-Trace and N-Condtens Files N-Trace and N-Condtens output ﬁles contain all calculated quantities as a function of temperature at ﬁxed doping level. 6 Usage of BoltzTraP_Tools BoltzTraP_Tools includes output ﬁles of two BoltzTraP examples: • CoSb3 • LiZnSb For using BoltzTraP_Tools a script ﬁle can be written or by calling BoltzTraP_Tools functions progressively. • Script example: from BoltzTraP_Tools import * labels=Labels_Init() Scaling_DATA(labels) Analyse=raw_input("File Extension (Trace, Condtens, N-Trace, or N-Condtens) ? > ") File_DATA,Ef=File_Read(Analyse) DATA_Process(Analyse,File_DATA,Ef,labels) 6.1 BoltzTraP_Tools Plot Features BoltzTraP_Tools can plot any quantity as a function of another one: 1. Parse Trace or N-Trace; Xplot and Yplot can be : 5 • Xplot (E, T, N, DOS, S, Sigma, PF, R_H, Kappa, c or chi ) • Yplot (E, T, N, DOS, S, Sigma, PF, R_H, Kappa, c or chi ) 2. Parse Condtens or N-Condtens; Xplot and Yplot can be: • Xplot (E, T, N, S, Sxx, Syy, Szz, Sigma, Sigmaxx, Sigmayy,Sigmazz, PF, PFxx, PFyy, PFzz, Kappa, Kappaxx, Kappayy or Kappazz) • Yplot (E, T, N, S, Sxx, Syy, Szz, Sigma, Sigmaxx, Sigmayy,Sigmazz, PF, PFxx, PFyy, PFzz, Kappa, Kappaxx, Kappayy or Kappazz) In addition, for Trace and Condtens ﬁles, the plot can be performed at ﬁxed temperature or ﬁxed energy: • Parse at ﬁxed Temperature or Energy ? (T/E) However, for N-Trace and N-Condtens ﬁles, the plot can be performed at ﬁxed doping level. For all plot the logscale of carriers concentration can be chosen,and hence the electron or hole type: • Log Scale for Carrier Concentration ? (y/n) • Plot of electron or hole ? Tutorials can be found here 7 Installation BoltzTraP_Tools sources can be downloaded from the Github Repository. Once you have a copy of the source, you can install it with: python setup.py install 8 Report Bugs Report bugs at Bugs. For every bug, it is therefore appropriate to specify the: • Operating system name and version. • Detailed steps to reproduce the bug. 6 References [1] G. van Rossum et al. The Python programming language, 1991–. URL: http://www.python. org. [2] Georg K.H. Madsen and David J. Singh. Boltztrap. a code for calculating band-structure de- pendent quantities. Computer Physics Communications, 175(1):67 – 71, 2006. [3] Stefan van der Walt, S. Chris Colbert, and Gael Varoquaux. The numpy array: A structure for efﬁcient numerical computation. Computing in Science and Engg., 13(2):22–30, March 2011. [4] J. D. Hunter. Matplotlib, 2004. URL: http://matplotlib.sourceforge.net. 7 uploads/Management/ boltztrap-tools-userguide-hilal-balout-2018.pdf