Hello everyone,
I would like to know how to transform direct coordinates (from a POSCAR file) to cartesian. I have the following ....
9.4743808353343564 -0.0290157108064580 0.0008848096265305
-0.0289322753193201 9.5069868373162834 0.0011474829659540
0.0011859276109441 0.0015368984778476 12.6764499430842186
Followed by the direct coordinates
0.1966614189042875 0.9826830442135936 0.1242024588585932
0.9922709051380292 0.0066206659714337 0.9946921614419216
0.2501667597984828 0.2561838928742666 0.1251378156040613
0.5000546811631167 0.9990516596031690 0.9996407140928700
0.7493893872764377 0.2492851557701507 0.1250262324796955
0.9980215993541477 0.4997975987931346 0.9995351806821456
0.2587837641848599 0.7350143297384192 0.1249727025789871
0.5037968438820859 0.4978493831429708 0.9984788378983618
0.7498508560983455 0.7501321272314346 0.1258736299320138
0.9916997896988393 0.0049157611006026 0.2552232864884270
0.2502402782804909 0.2501354432759553 0.3754011333187356
0.4997386437523415 0.9992352975984360 0.2502911439243426
0.7493263435050490 0.2507605264090774 0.3762157102287138
0.9981201320324314 0.4996780676036919 0.2504453407197214
0.2491962834777043 0.7516419690555586 0.3748935577640804
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put your poscar and potcar files into one directory. Open the poscar using avogadro software. Under avogadro, go to build, cartesian. Switch your system from catersian to fractional. That should do the job.
Copy paste the fractional coords to your poscar.
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