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    
1244
  -10.0000000000      -10.0000000000      -10.0000000000      -10.0000000000    
1245
  -10.0000000000      -10.0000000000      -10.0000000000      -10.0000000000    
1246
  -10.0000000000      -10.0000000000      -10.0000000000      -10.0000000000    
1247
  -10.0000000000      -10.0000000000      -10.0000000000      -10.0000000000    
1248
  -10.0000000000      -10.0000000000      -10.0000000000      -10.0000000000    
1249
  -10.0000000000      -10.0000000000      -10.0000000000      -10.0000000000    
1250
  -10.0000000000      -10.0000000000      -10.0000000000      -10.0000000000    
1251
  -10.0000000000      -10.0000000000      -10.0000000000      -10.0000000000    
1252
  -10.0000000000      -10.0000000000      -10.0000000000      -10.0000000000    
1253
  -10.0000000000      -10.0000000000      -10.0000000000      -10.0000000000    
1254
  -10.0000000000      -10.0000000000      -10.0000000000      -10.0000000000    
1255
  -10.0000000000      -10.0000000000      -10.0000000000      -10.0000000000    
1256
  -10.0000000000      -10.0000000000      -10.0000000000      -10.0000000000    
1257
  -10.0000000000      -10.0000000000      -10.0000000000      -10.0000000000    
1258
  -10.0000000000      -10.0000000000      -10.0000000000      -10.0000000000    
1259
  -10.0000000000      -10.0000000000      -10.0000000000      -10.0000000000    
1260
  -10.0000000000      -10.0000000000      -10.0000000000      -10.0000000000    
1261
  -10.0000000000      -10.0000000000      -10.0000000000      -10.0000000000    
1262
  -10.0000000000      -10.0000000000      -10.0000000000      -10.0000000000    
1263
  -10.0000000000      -10.0000000000      -10.0000000000      -10.0000000000    
1264
  -10.0000000000      -10.0000000000      -10.0000000000      -10.0000000000    
1265
  -10.0000000000      -10.0000000000      -10.0000000000      -10.0000000000    
1266
  -10.0000000000      -10.0000000000      -10.0000000000      -10.0000000000    
1267
  -10.0000000000      -10.0000000000      -10.0000000000      -10.0000000000    
1268
  -10.0000000000      -10.0000000000      -10.0000000000      -10.0000000000    
1269
  -10.0000000000      -10.0000000000      -10.0000000000      -10.0000000000    
1270
  -10.0000000000      -10.0000000000      -10.0000000000      -10.0000000000    
1271
  -10.0000000000      -10.0000000000      -10.0000000000      -10.0000000000    
1272
  -10.0000000000      -10.0000000000      -10.0000000000      -10.0000000000    
1273
  -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