Révision 8

examples/Test/Zmat/README (revision 8)
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This is done by analyzing a path.
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So, first, you have to launch run_Paht.
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Then you can analyse it either using:
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**) The files created by Opt'n Path: Path.dat and Path.gplot
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**)  AnaPath (as usual)
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../../../utils/AnaPath HCN_zmat.out 50 Path 12
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../../../utils/AnaPath HCN_zmat.out
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**) Dep_tscan_p
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./Dep_tscan_p HCN_zmat.out 50 Path PES
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This will create a Path_p.gplot file that can be ran to visualizd the
examples/Test/Zmat/HCN_zmat.path (revision 8)
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 PathOnly=.F. ! Optimize the path
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 Prog='test' ! Use analytical HCN PES
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 MaxCyc=10, !Maximum number of iterations
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 AnaGeom=T, ! we monitor the evolution of geometric parameters
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 coord='zmat' ! we work in Zmat coordinates
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 /
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&Analist nb=4 /
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 Bond 1 2
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 Bond 1 3
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 b 2 3
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 a 1 2 3
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  3
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 Energy :      0.04937364
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 H     0.0000     0.0000     0.0340
examples/Siesta/HCN_zmat/N.psf (revision 8)
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 N  ca nrl nc
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 ATM 3.2.2 22-MAY-07 Troullier-Martins
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 2s 2.00  r= 1.14/2p 3.00  r= 1.14/3d 0.00  r= 1.14/4f 0.00  r= 1.14/
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   4  0 1018  0.354107453809E-03  0.125000000000E-01   5.00000000000
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 Radial grid follows
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  -10.0000000000      -10.0000000000      -10.0000000000      -10.0000000000
1274 
  -10.0000000000      -10.0000000000      -10.0000000000      -10.0000000000
1275 
  -10.0000000000      -10.0000000000      -10.0000000000      -10.0000000000
1276 
  -10.0000000000      -10.0000000000      -10.0000000000      -10.0000000000
1277 
  -10.0000000000      -10.0000000000      -10.0000000000      -10.0000000000
1278 
  -10.0000000000      -10.0000000000      -10.0000000000      -10.0000000000
1279 
  -10.0000000000      -10.0000000000      -10.0000000000      -10.0000000000
1280 
  -10.0000000000      -10.0000000000      -10.0000000000      -10.0000000000
1281 
  -10.0000000000      -10.0000000000      -10.0000000000      -10.0000000000
1282 
  -10.0000000000      -10.0000000000      -10.0000000000      -10.0000000000
1283 
  -10.0000000000      -10.0000000000      -10.0000000000      -10.0000000000
1284 
  -10.0000000000      -10.0000000000      -10.0000000000      -10.0000000000
1285 
  -10.0000000000      -10.0000000000      -10.0000000000      -10.0000000000
1286 
  -10.0000000000      -10.0000000000      -10.0000000000      -10.0000000000
1287 
  -10.0000000000      -10.0000000000      -10.0000000000      -10.0000000000
1288 
  -10.0000000000      -10.0000000000
1289 
 Core charge follows
1290 
   .000000000000       .000000000000       .000000000000       .000000000000
1291 
   .000000000000       .000000000000       .000000000000       .000000000000
1292 
   .000000000000       .000000000000       .000000000000       .000000000000
1293 
   .000000000000       .000000000000       .000000000000       .000000000000
1294 
   .000000000000       .000000000000       .000000000000       .000000000000
1295 
   .000000000000       .000000000000       .000000000000       .000000000000
1296 
   .000000000000       .000000000000       .000000000000       .000000000000
1297 
   .000000000000       .000000000000       .000000000000       .000000000000
1298 
   .000000000000       .000000000000       .000000000000       .000000000000
1299 
   .000000000000       .000000000000       .000000000000       .000000000000
1300 
   .000000000000       .000000000000       .000000000000       .000000000000
1301 
   .000000000000       .000000000000       .000000000000       .000000000000
1302 
   .000000000000       .000000000000       .000000000000       .000000000000
1303 
   .000000000000       .000000000000       .000000000000       .000000000000
1304 
   .000000000000       .000000000000       .000000000000       .000000000000
1305 
   .000000000000       .000000000000       .000000000000       .000000000000
1306 
   .000000000000       .000000000000       .000000000000       .000000000000
1307 
   .000000000000       .000000000000       .000000000000       .000000000000
1308 
   .000000000000       .000000000000       .000000000000       .000000000000
1309 
   .000000000000       .000000000000       .000000000000       .000000000000
1310 
   .000000000000       .000000000000       .000000000000       .000000000000
1311 
   .000000000000       .000000000000       .000000000000       .000000000000
1312 
   .000000000000       .000000000000       .000000000000       .000000000000
1313 
   .000000000000       .000000000000       .000000000000       .000000000000
1314 
   .000000000000       .000000000000       .000000000000       .000000000000
1315 
   .000000000000       .000000000000       .000000000000       .000000000000
1316 
   .000000000000       .000000000000       .000000000000       .000000000000
1317 
   .000000000000       .000000000000       .000000000000       .000000000000
1318 
   .000000000000       .000000000000       .000000000000       .000000000000
1319 
   .000000000000       .000000000000       .000000000000       .000000000000
1320 
   .000000000000       .000000000000       .000000000000       .000000000000
1321 
   .000000000000       .000000000000       .000000000000       .000000000000
1322 
   .000000000000       .000000000000       .000000000000       .000000000000
1323 
   .000000000000       .000000000000       .000000000000       .000000000000
1324 
   .000000000000       .000000000000       .000000000000       .000000000000
1325 
   .000000000000       .000000000000       .000000000000       .000000000000
1326 
   .000000000000       .000000000000       .000000000000       .000000000000
1327 
   .000000000000       .000000000000       .000000000000       .000000000000
1328 
   .000000000000       .000000000000       .000000000000       .000000000000
1329 
   .000000000000       .000000000000       .000000000000       .000000000000
1330 
   .000000000000       .000000000000       .000000000000       .000000000000
1331 
   .000000000000       .000000000000       .000000000000       .000000000000
1332 
   .000000000000       .000000000000       .000000000000       .000000000000
1333 
   .000000000000       .000000000000       .000000000000       .000000000000
1334 
   .000000000000       .000000000000       .000000000000       .000000000000
1335 
   .000000000000       .000000000000       .000000000000       .000000000000
1336 
   .000000000000       .000000000000       .000000000000       .000000000000
1337 
   .000000000000       .000000000000       .000000000000       .000000000000
1338 
   .000000000000       .000000000000       .000000000000       .000000000000
1339 
   .000000000000       .000000000000       .000000000000       .000000000000
1340 
   .000000000000       .000000000000       .000000000000       .000000000000
1341 
   .000000000000       .000000000000       .000000000000       .000000000000
1342 
   .000000000000       .000000000000       .000000000000       .000000000000
1343 
   .000000000000       .000000000000       .000000000000       .000000000000
1344 
   .000000000000       .000000000000       .000000000000       .000000000000
1345 
   .000000000000       .000000000000       .000000000000       .000000000000
1346 
   .000000000000       .000000000000       .000000000000       .000000000000
1347 
   .000000000000       .000000000000       .000000000000       .000000000000
1348 
   .000000000000       .000000000000       .000000000000       .000000000000
1349 
   .000000000000       .000000000000       .000000000000       .000000000000
1350 
   .000000000000       .000000000000       .000000000000       .000000000000
1351 
   .000000000000       .000000000000       .000000000000       .000000000000
1352 
   .000000000000       .000000000000       .000000000000       .000000000000
1353 
   .000000000000       .000000000000       .000000000000       .000000000000
1354 
   .000000000000       .000000000000       .000000000000       .000000000000
1355 
   .000000000000       .000000000000       .000000000000       .000000000000
1356 
   .000000000000       .000000000000       .000000000000       .000000000000
1357 
   .000000000000       .000000000000       .000000000000       .000000000000
1358 
   .000000000000       .000000000000       .000000000000       .000000000000
1359 
   .000000000000       .000000000000       .000000000000       .000000000000
1360 
   .000000000000       .000000000000       .000000000000       .000000000000
1361 
   .000000000000       .000000000000       .000000000000       .000000000000
1362 
   .000000000000       .000000000000       .000000000000       .000000000000
1363 
   .000000000000       .000000000000       .000000000000       .000000000000
1364 
   .000000000000       .000000000000       .000000000000       .000000000000
1365 
   .000000000000       .000000000000       .000000000000       .000000000000
1366 
   .000000000000       .000000000000       .000000000000       .000000000000
1367 
   .000000000000       .000000000000       .000000000000       .000000000000
1368 
   .000000000000       .000000000000       .000000000000       .000000000000
1369 
   .000000000000       .000000000000       .000000000000       .000000000000
1370 
   .000000000000       .000000000000       .000000000000       .000000000000
1371 
   .000000000000       .000000000000       .000000000000       .000000000000
1372 
   .000000000000       .000000000000       .000000000000       .000000000000
1373 
   .000000000000       .000000000000       .000000000000       .000000000000
1374 
   .000000000000       .000000000000       .000000000000       .000000000000
1375 
   .000000000000       .000000000000       .000000000000       .000000000000
1376 
   .000000000000       .000000000000       .000000000000       .000000000000
1377 
   .000000000000       .000000000000       .000000000000       .000000000000
1378 
   .000000000000       .000000000000       .000000000000       .000000000000
1379 
   .000000000000       .000000000000       .000000000000       .000000000000
1380 
   .000000000000       .000000000000       .000000000000       .000000000000
1381 
   .000000000000       .000000000000       .000000000000       .000000000000
1382 
   .000000000000       .000000000000       .000000000000       .000000000000
1383 
   .000000000000       .000000000000       .000000000000       .000000000000
1384 
   .000000000000       .000000000000       .000000000000       .000000000000
1385 
   .000000000000       .000000000000       .000000000000       .000000000000
1386 
   .000000000000       .000000000000       .000000000000       .000000000000
1387 
   .000000000000       .000000000000       .000000000000       .000000000000
1388 
   .000000000000       .000000000000       .000000000000       .000000000000
1389 
   .000000000000       .000000000000       .000000000000       .000000000000
1390 
   .000000000000       .000000000000       .000000000000       .000000000000
1391 
   .000000000000       .000000000000       .000000000000       .000000000000
1392 
   .000000000000       .000000000000       .000000000000       .000000000000
1393 
   .000000000000       .000000000000       .000000000000       .000000000000
1394 
   .000000000000       .000000000000       .000000000000       .000000000000
1395 
   .000000000000       .000000000000       .000000000000       .000000000000
1396 
   .000000000000       .000000000000       .000000000000       .000000000000
1397 
   .000000000000       .000000000000       .000000000000       .000000000000
1398 
   .000000000000       .000000000000       .000000000000       .000000000000
1399 
   .000000000000       .000000000000       .000000000000       .000000000000
1400 
   .000000000000       .000000000000       .000000000000       .000000000000
1401 
   .000000000000       .000000000000       .000000000000       .000000000000
1402 
   .000000000000       .000000000000       .000000000000       .000000000000
1403 
   .000000000000       .000000000000       .000000000000       .000000000000
1404 
   .000000000000       .000000000000       .000000000000       .000000000000
1405 
   .000000000000       .000000000000       .000000000000       .000000000000
1406 
   .000000000000       .000000000000       .000000000000       .000000000000
1407 
   .000000000000       .000000000000       .000000000000       .000000000000
1408 
   .000000000000       .000000000000       .000000000000       .000000000000
1409 
   .000000000000       .000000000000       .000000000000       .000000000000
1410 
   .000000000000       .000000000000       .000000000000       .000000000000
1411 
   .000000000000       .000000000000       .000000000000       .000000000000
1412 
   .000000000000       .000000000000       .000000000000       .000000000000
1413 
   .000000000000       .000000000000       .000000000000       .000000000000
1414 
   .000000000000       .000000000000       .000000000000       .000000000000
1415 
   .000000000000       .000000000000       .000000000000       .000000000000
1416 
   .000000000000       .000000000000       .000000000000       .000000000000
1417 
   .000000000000       .000000000000       .000000000000       .000000000000
1418 
   .000000000000       .000000000000       .000000000000       .000000000000
1419 
   .000000000000       .000000000000       .000000000000       .000000000000
1420 
   .000000000000       .000000000000       .000000000000       .000000000000
1421 
   .000000000000       .000000000000       .000000000000       .000000000000
1422 
   .000000000000       .000000000000       .000000000000       .000000000000
1423 
   .000000000000       .000000000000       .000000000000       .000000000000
1424 
   .000000000000       .000000000000       .000000000000       .000000000000
1425 
   .000000000000       .000000000000       .000000000000       .000000000000
1426 
   .000000000000       .000000000000       .000000000000       .000000000000
1427 
   .000000000000       .000000000000       .000000000000       .000000000000
1428 
   .000000000000       .000000000000       .000000000000       .000000000000
1429 
   .000000000000       .000000000000       .000000000000       .000000000000
1430 
   .000000000000       .000000000000       .000000000000       .000000000000
1431 
   .000000000000       .000000000000       .000000000000       .000000000000
1432 
   .000000000000       .000000000000       .000000000000       .000000000000
1433 
   .000000000000       .000000000000       .000000000000       .000000000000
1434 
   .000000000000       .000000000000       .000000000000       .000000000000
1435 
   .000000000000       .000000000000       .000000000000       .000000000000
1436 
   .000000000000       .000000000000       .000000000000       .000000000000
1437 
   .000000000000       .000000000000       .000000000000       .000000000000
1438 
   .000000000000       .000000000000       .000000000000       .000000000000
1439 
   .000000000000       .000000000000       .000000000000       .000000000000
1440 
   .000000000000       .000000000000       .000000000000       .000000000000
1441 
   .000000000000       .000000000000       .000000000000       .000000000000
1442 
   .000000000000       .000000000000       .000000000000       .000000000000
1443 
   .000000000000       .000000000000       .000000000000       .000000000000
1444 
   .000000000000       .000000000000       .000000000000       .000000000000
1445 
   .000000000000       .000000000000       .000000000000       .000000000000
1446 
   .000000000000       .000000000000       .000000000000       .000000000000
1447 
   .000000000000       .000000000000       .000000000000       .000000000000
1448 
   .000000000000       .000000000000       .000000000000       .000000000000
1449 
   .000000000000       .000000000000       .000000000000       .000000000000
1450 
   .000000000000       .000000000000       .000000000000       .000000000000
1451 
   .000000000000       .000000000000       .000000000000       .000000000000
1452 
   .000000000000       .000000000000       .000000000000       .000000000000
1453 
   .000000000000       .000000000000       .000000000000       .000000000000
1454 
   .000000000000       .000000000000       .000000000000       .000000000000
1455 
   .000000000000       .000000000000       .000000000000       .000000000000
1456 
   .000000000000       .000000000000       .000000000000       .000000000000
1457 
   .000000000000       .000000000000       .000000000000       .000000000000
1458 
   .000000000000       .000000000000       .000000000000       .000000000000
1459 
   .000000000000       .000000000000       .000000000000       .000000000000
1460 
   .000000000000       .000000000000       .000000000000       .000000000000
1461 
   .000000000000       .000000000000       .000000000000       .000000000000
1462 
   .000000000000       .000000000000       .000000000000       .000000000000
... Ce différentiel a été tronqué car il excède la taille maximale pouvant être affichée.

Formats disponibles : Unified diff