t-nissie

Plot band structure and DOS of TiO2 anatase

Original files are in https://gist.github.com/t-nissie/ad99810ddf1bceb602f6 .

Preparation

• Clone files in the gist as git clone https://gist.github.com/ad99810ddf1bceb602f6.git anatase08-k6x6x4-band-dos-gist.
• cd anatase08-k6x6x4-band-dos-gist.
• Get O.pw-mt_fhi.UPF and Ti.pw-mt_fhi.UPF form http://www.quantum-espresso.org/pseudopotentials/ .
• Make symlinks to bands.x, dos.x, plotband.x and pw.x in the current directory, i.e. ln -s /SOMEWHERE/espresso-5.1.2/bin/bands.x.

t-nissie

! sincos.F
! You cannot say "sin(pi/2)=1, cos(pi/2)=0, sin(pi/4)=cos(pi/4)".
! Time-stamp: <2015-12-14 08:12:49 takeshi>
! Author: Takeshi NISHIMATSU
! Ref1: http://notabs.org/fpuaccuracy/index.htm
! Ref2: http://tomeapp.jp/archives/1282
! Ref3: https://sourceware.org/ml/libc-alpha/2015-12/msg00205.html
! Ref4: https://twitter.com/takehiro_t/status/676006684259540992
!!
#if defined(__PGI) || defined(__sparc)

t-nissie

Exercises for discrete Fourier transform (DFT) and fast Fourier transform (FFT)

We fourier-transform eight complex data sampled at eight points (X=0a, 1a, 2a, 3a, 4a, 5a, 6a, 7a, where a is the unit cell length). Answer following questions.

Here, $ indicates the command-line prompt.

Keywords: Born-von Karman boundary condition, first Brillouin zone, phonon, k-point

Exercises

Q1

t-nissie

Mac OS XだかXcodeをアップグレードしたらやるべきこと

OS X Yosemite (10.10) から OS X El Capitan (10.11.1) にアップグレードした時のメモを残す

Mac OS Xのアップグレードの前に２つバックアップを作っておく

• TimeMachineの外付けHDDをunmountして取り外し
• 新しい外付けHDDを付けてTimeMachineでバックアップ

Mac OS XだかXcodeをアップグレードしたらやるべきこと

• xcodeのライセンスを承認

t-nissie

宮城県で必ず訪れたい観光地

太白区

• 太白山
• 釜房湖
• 湖畔公園
• 八木山動物公園（ベーブルース像）

登米

• 佐沼城と隣の博物館

t-nissie

Tutorial of "feram" with MateriApps LIVE!

1. How to boot MateriApps LIVE!
2. Installed software
3. How to use feram

Official version of this document is distributed from https://github.com/cmsi/MateriAppsLive/wiki/GettingStarted .

CAUTION for Beginners: Follow the instructions 1. How to boot MateriApps LIVE! below.

t-nissie

gnupackをアップグレードしたらまずはじめにやるべきこと

gnupackは手軽にcygwinとemacsを導入できるパッケージソフトウェア。 アーカイブファイルをc:\以下に展開するだけですぐに利用できる。

gnupack Users Guide: http://gnupack.osdn.jp/docs/UsersGuide.html

ただし、新しいバージョンのgnupackを展開してアップグレードすると c:\以下にディレクトリが積みあがっていくだけ。環境の移行には このメモに書かれている一連の操作が必要。

t-nissie

! spinpump.F -*-f90-*-
! Fu-Kane spin pump
! Shun-Qing Shen: "Topological Insulators: Dirac Equation in Condensed Matters"
!    (Springer Series in Solid-State Sciences, 2013) Section 4.6
! Liang Fu and C. L. Kane: "Time reversal polarization and a Z_2 adiabatic spin pump",
!    Phys. Rev. B 74, 195312 (2006).
! Time-stamp: <2015-10-07 17:00:57 takeshi>
! Author: Takeshi NISHIMATSU
! Gist: https://gist.github.com/t-nissie/98aeb84ed30467aa24b7
! Clone:   git clone git@gist.github.com:98aeb84ed30467aa24b7.git 04.6.Fu-Kane-spin-pump

t-nissie

! edge.F -*-f90-*-
! Edge states of Thouless charge pump
! Shun-Qing Shen: "Topological Insulators: Dirac Equation in Condensed Matters"
!                 (Springer Series in Solid-State Sciences, 2013)
! Fig. 4.1
! Time-stamp: <2015-07-30 23:47:00 takeshi>
! Author: Takeshi NISHIMATSU
! Gist: https://gist.github.com/t-nissie/9b2c8a2ec2fde28dc39f
! Clone:   git clone git@gist.github.com:9b2c8a2ec2fde28dc39f.git 04.5.Thouless-charge-pump
!!

t-nissie

! quicksort.f -*-f90-*-
! Author: t-nissie
! License: GPLv3
! Gist: https://gist.github.com/t-nissie/479f0f16966925fa29ea
!!
recursive subroutine quicksort(a, first, last)
  implicit none
  real*8  a(*), x, t
  integer first, last
  integer i, j