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utf / gradients.ipynb
Last active November 4, 2022 11:17
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@utf
utf / pw.json
Created March 25, 2022 13:29
This file has been truncated, but you can view the full file.
{"lattice": [[6.57303913, -2.93345452, 0.0], [6.57303913, 2.93345452, 0.0], [0.0, 0.0, 5.86213264]], "repetitions": [2, 2, 2], "natoms": 12, "atom_pos_car": [[11.036949070729944, 0.0, 2.93106632], [8.682168319270055, 0.0, 0.0], [2.1091291892700537, 0.0, 2.93106632], [4.463909940729946, 0.0, 0.0], [6.573039130000001, 0.7427400653586378, 3.674924465304165], [6.573039129999999, 2.190714454641362, 0.7438581453041647], [6.573039129999999, -2.190714454641362, 5.118274494695835], [6.573039130000001, -0.7427400653586378, 2.1872081746958347], [9.859558695, -1.439750038852272, 4.39659948], [9.859558695, 1.439750038852272, 1.46553316], [3.286519565, 1.439750038852272, 1.46553316], [3.286519565, -1.439750038852272, 4.39659948]], "atom_pos_red": [[0.8395621, 0.8395621, 0.5], [0.6604379, 0.6604379, 0.0], [0.1604379, 0.1604379, 0.5], [0.3395621, 0.3395621, 0.0], [0.37340181, 0.62659819, 0.62689207], [0.12659819, 0.87340181, 0.12689207], [0.87340181, 0.12659819, 0.87310793], [0.62659819, 0.37340181, 0.37310793], [0.9954018,
@utf
utf / elastic
Created August 20, 2021 15:14
#! /usr/bin/awk -f
#
# Name: Extract elastic constant tensor
# Author: Alex Ganose
# Version: 1.0
# Date: 20/08/21
# Usage: elastic [OUTCAR]
/TOTAL ELASTIC MODULI/ {
l = NR
@utf
utf / revtex.mplstyle
Created November 19, 2020 18:36
figure.figsize : 3.2, 3.3
figure.dpi: 400
axes.prop_cycle: cycler('color', ['17479E', 'faa316', '0DB14B', '993f00', '4c005c', '426600', 'ff0010', '9dcc00', 'c20088', '003380', 'ffa405', 'ffff00', 'ff5005', '5ef1f2', '740aff', '990000', '00998f', '005c31', '2bce48', 'ffcc99', '94ffb5', '8f7c00', '6fa8bb', '808080'])
font.family : serif
font.serif : Computer Modern Roman, Times New Roman, Times, Computer Modern Roman, DejaVu Serif, Bitstream Vera Serif, New Century Schoolbook, Century Schoolbook L, Utopia, ITC Bookman, Bookman, Nimbus Roman No9 L, Palatino, Charter, serif
font.size : 11
text.latex.preamble: \usepackage{siunitx}
text.usetex : True
axes.titlesize : 11
axes.labelsize : 11
@utf
utf / large_structure.json
Created March 6, 2019 17:15
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": null, "lattice": {"matrix": [[-1.5400000000000007, -2.6673582436560714, -3.771912141373848e-16], [-1.5399999999999994, 2.6673582436560714, 1.885956070686924e-16], [-15.400000000000006, -10.669432974624286, -1035.0]], "a": 3.080000000000001, "b": 3.08, "c": 1035.1695497839955, "alpha": 90.08523775937532, "beta": 89.06234313944718, "gamma": 120.00000000000001, "volume": 8503.004609126825}, "sites": [{"species": [{"element": "C", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "C", "properties": {"combined_sites": ""}}, {"species": [{"element": "C", "occu": 1}], "abc": [0.6666666664000003, 0.6666666665000003, 0.6666666667000001], "xyz": [-12.319999999846006, -7.112955316505103, -690.0000000345001], "label": "C", "properties": {"combined_sites": ""}}, {"species": [{"element": "C", "occu": 1}], "abc": [0.3333333336000006, 0.3333333335000006, 0.3333333332999999], "xyz": [-6.160000000154002, -3.5564776581191824, -344.999999
@utf
utf / journal_abbreviations.txt
Created January 9, 2018 15:45
This file has been truncated, but you can view the full file.
"Brevia" = Brevia (Rome)
"Dens sapiens" = Dens Sapiens
"Il Bassini" = Bassini
"Interferences" Series = Interf. Ser.
"Laboratorio;" analisis clinicos, bacteriologia, inmunologia, parasitologia, hematologia, anatomia patologica, quimica clinica = Laboratorio
"Meteor" Forschungsergebnisse = "Meteor" Forschungsergeb.
"Politehnica" University of Bucharest = Politehn. Univ. Bucharest Sci. Bull. Ser. D Mech. Engrg.
$K$-Monographs in Mathematics = $K$-Monogr. Math.
$K$-Theory = $K$-Theory
'Adiyat Halab = Adiyat Halab
@utf
utf / INCAR
Last active November 9, 2022 09:52
SYSTEM = Generic Input
start Parameters
NWRITE = 2 ! Medium-level information output
ISTART = 1 ! read existing wavefunction; if there
INIWAV = 1 ! Random initial wavefunction; otherwise
ICORELEVEL = 1 ! Print core levels
!ICHARG = 11 ! Non-selfconsistent: GGA/LDA band structures
!NBANDS = 130 ! No. bands
@utf
utf / Installing RVM Ruby Rails Passenger nginx on CentOS
Created August 11, 2012 00:32 — forked from fytzzz/Installing RVM + Ruby + Rails + Passenger + nginx on CentOS
Installing RVM + Ruby + Rails + Passenger + nginx on CentOS
#Steps to install RVM + Ruby 1.9.3 + Rails + nginx + Passenger on CentOS (tested on v5.5)
# Todo get up to date repo's
# Install git and curl, if not already installed
sudo yum install git
sudo yum install curl-devel
# Create the rvm group and add any users who will be using rvm to the group
sudo su -