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Ci-dessous, les différences entre deux révisions de la page.
| Les deux révisions précédentesRévision précédente | |||
| documentation:tools:software:quip [2020/12/07 14:27] – cicaluga | documentation:tools:software:quip [2025/03/12 15:09] (Version actuelle) – supprimée ltaulell | ||
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| - | ====== QUIP ====== | ||
| - | ^ Version | ||
| - | | 30Nov20 | ||
| - | | | **modulefile** : QUIP/ | ||
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| - | <note important> | ||
| - | |||
| - | * Test de fonctionnement | ||
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| - | Creation du fichier test.xyz : | ||
| - | |||
| - | < | ||
| - | ccalugar@e5-2670comp1: | ||
| - | 4 | ||
| - | Lattice=" | ||
| - | Cu 0.000 0.000 0.000 | ||
| - | Cu 0.000 1.805 1.805 | ||
| - | Cu 1.805 0.000 1.805 | ||
| - | Cu 1.805 1.805 0.000 | ||
| - | </ | ||
| - | |||
| - | Lancer quip | ||
| - | |||
| - | < | ||
| - | quip atoms_filename=test.xyz init_args=' | ||
| - | </ | ||
| - | |||
| - | Output : | ||
| - | |||
| - | < | ||
| - | libAtoms:: | ||
| - | libAtoms:: | ||
| - | libAtoms:: | ||
| - | libAtoms:: | ||
| - | libAtoms:: | ||
| - | libAtoms:: | ||
| - | |||
| - | Calls to system_timer will do nothing by default | ||
| - | |||
| - | Using calc args: | ||
| - | Using pre-relax calc args: | ||
| - | Using param_filename: | ||
| - | Using init args: IP LJ | ||
| - | Potential containing potential | ||
| - | IP : 1 | ||
| - | IPModel_LJ : Lennard-Jones | ||
| - | IPModel_LJ : n_types = 3 cutoff = 7.5000000000000000 only_inter_resid = F do_tail_corrections = F | ||
| - | IPModel_LJ : type 1 atomic_num 29 | ||
| - | IPModel_LJ : type 2 atomic_num 79 | ||
| - | IPModel_LJ : type 3 atomic_num 47 | ||
| - | Energy=4915.3690398220069 | ||
| - | Cell Volume: 47.045880999999994 A^3 | ||
| - | AT 4 | ||
| - | AT energy=4915.3690398220069 cutoff=7.50000000 nneightol=1.20000000 pbc="T T T" Lattice=" | ||
| - | AT Cu 0.00000000 | ||
| - | AT Cu 0.00000000 | ||
| - | AT Cu 1.80500000 | ||
| - | AT Cu 1.80500000 | ||
| - | |||
| - | libAtoms:: | ||
| - | libAtoms:: | ||
| - | </ | ||
| - | |||
| - | Note : The directory contains other examples of predefined structures : | ||
| - | |||
| - | < | ||
| - | ll / | ||
| - | total 88 | ||
| - | -rw-r--r-- 1 ccalugar cbp 115 Dec 1 19:14 bcc_sc.xyz | ||
| - | -rw-r--r-- 1 ccalugar cbp 101 Dec 1 19:14 bcc.xyz | ||
| - | -rw-r--r-- 1 ccalugar cbp 125 Dec 1 19:14 beta_Sn.xyz | ||
| - | -rw-r--r-- 1 ccalugar cbp 216 Dec 1 19:14 dia_sc.xyz | ||
| - | -rw-r--r-- 1 ccalugar cbp 122 Dec 1 19:14 dia.xyz | ||
| - | -rw-r--r-- 1 ccalugar cbp 124 Dec 1 19:14 fcc_100.xyz | ||
| - | -rw-r--r-- 1 ccalugar cbp 184 Dec 1 19:14 fcc_110.xyz | ||
| - | -rw-r--r-- 1 ccalugar cbp 179 Dec 1 19:14 fcc_111_rect.xyz | ||
| - | -rw-r--r-- 1 ccalugar cbp 135 Dec 1 19:14 fcc_111.xyz | ||
| - | -rw-r--r-- 1 ccalugar cbp 137 Dec 1 19:14 fcc_sc.xyz | ||
| - | -rw-r--r-- 1 ccalugar cbp 99 Dec 1 19:14 fcc.xyz | ||
| - | -rwxr-xr-x 1 ccalugar cbp 230 Dec 1 19:14 hcp_ortho.xyz | ||
| - | -rw-r--r-- 1 ccalugar cbp 158 Dec 1 19:14 hcp.xyz | ||
| - | -rw-r--r-- 1 ccalugar cbp 119 Dec 1 19:14 NaCl.xyz | ||
| - | -rw-r--r-- 1 ccalugar cbp 101 Dec 1 19:14 sc.xyz | ||
| - | -rw-r--r-- 1 ccalugar cbp 125 Dec 1 19:14 sh.xyz | ||
| - | -rw-r--r-- 1 ccalugar cbp 2176 Dec 1 19:14 skutterudite_filled_sc.xyz | ||
| - | -rw-r--r-- 1 ccalugar cbp 1543 Dec 1 19:14 skutterudite_filled.xyz | ||
| - | -rw-r--r-- 1 ccalugar cbp 2055 Dec 1 19:14 skutterudite_unfilled_cubic.xyz | ||
| - | -rw-r--r-- 1 ccalugar cbp 1460 Dec 1 19:14 skutterudite_unfilled.xyz | ||
| - | -rw-r--r-- 1 ccalugar cbp 329 Dec 1 19:14 trigonal.xyz | ||
| - | -rw-r--r-- 1 ccalugar cbp 126 Dec 1 19:14 zinc_blende.xyz | ||
| - | </ | ||