X TAPP eXtended Tokyo Ab-initio Program Package TAPIOCA xTAPP tutorial 1 Computational Physics – First-Principles Electronic Structure Calculation – S. Tsuneyuki Department of Physics, the University of Tokyo Jan. 13, 2016 The tutorial is based on the material prepared by Dr. Kanako Yoshizawa
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Tutorial Cu(10)Run wfn2chg$ XTAPP_PWAV_DIR=/usr/share/xtapp/pseudo-potential/PBE/pwav$ export FORT10=./cu.w2c $ export FORT18=$XTAPP_PWAV_DIR/ps-Cu.pwav.d$ export FORT95=./cu.wfn$ export FORT55=./cu.bunpu.d( $ export OMP_NUM_THREADS=8 [ If your machine has 8 threads ] )$ wfn2chg > wfn2chg.log$ less wfn2chg.log (check log file)
Plot the projected DOS$ ltzpdos cu.bunpu.d 300 0.0 1.2 0.010$ gnuplotgnuplot> plot “cu.bunpu.d.pdos” u 1:2, “cu.bunpu.d.pdos” u 1:3gnuplot> quit
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X TAPPeXtended Tokyo Ab-initio Program Package
TAPIOCA
• View the DOSChoose the [file] menuSelect the [Load Dos data…]Open cu.bunpu.d.pdos
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Tutorial Cu(11)
X TAPPeXtended Tokyo Ab-initio Program Package
TAPIOCA
• View the Fermi SurfaceConvert cu.wfn to cu.???.ee.dx$ wfn2ee cu ‘1 1 0’ ‘1 0 1’ ‘0 1 1’ ‘-16 -16 -16’ ‘32 32 32’The “wfn2ee” is a tool to plot the Fermi surface from the orbital energy in a wave function file. The tool can expand to plot the surface in the extended zone. In the above instance, you expand it in a cubic extended zone, divide the zone into 32 x 32 x 32, and set the center of the zone just on the Gamma point.
Create cu.???.ee.dx??? : band index
Choose the [file] menuSelect the [Load Field data…]Open the cu.6.ee.dx
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Tutorial Cu(12)
X TAPPeXtended Tokyo Ab-initio Program Package
TAPIOCA
Choose the [Graphics] menuOpen a [Graphics settings] dialog box to to select the [Field]
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Input the Fermi energy [Hatree]See cu.str (fort.99)