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  1. ======= derivatives/Si_2_Delta =======
  2. orbital_charges element 1.20126131264e-13 OK
  3. forces element 8.78739897688e-14 OK
  4. cell_volume element 0.0 OK
  5. stress element 5.413559683e-14 OK
  6. mermin_energy element 1.70086167373e-13 OK
  7. end_coords element 0.0 OK
  8.  
  9. ======= legacy/Si2_oldSKinterp =======
  10. orbital_charges element 0.0 OK
  11. forces element 5.16622335189e-17 OK
  12. cell_volume element 0.0 OK
  13. stress element 8.95894061101e-08 OK
  14. mermin_energy element 0.0 OK
  15. end_coords element 0.0 OK
  16.  
  17. ======= legacy/Si2_polyRep =======
  18. orbital_charges element 1.99840144433e-15 OK
  19. forces element 8.64565470471e-17 OK
  20. cell_volume element 0.0 OK
  21. stress element 2.24671396901e-08 OK
  22. mermin_energy element 1.21991305946e-12 OK
  23. end_coords element 0.0 OK
  24.  
  25. ======= non-scc/Si_2 =======
  26. orbital_charges element 9.99200722163e-16 OK
  27. forces element 3.98986399475e-16 OK
  28. mermin_energy element 0.0 OK
  29. end_coords element 0.0 OK
  30.  
  31. ======= non-scc/Si_2_independentk =======
  32. orbital_charges element 1.59872115546e-13 OK
  33. forces element 1.66340032026e-12 OK
  34. cell_volume element 0.0 OK
  35. stress element 9.58030042016e-14 OK
  36. mermin_energy element 1.50102152929e-13 OK
  37. end_coords element 0.0 OK
  38.  
  39. ======= scc/H2O2_3rdfull-damp =======
  40. orbital_charges element 9.99200722163e-15 OK
  41. forces element 1.20910226276e-15 OK
  42. mermin_energy element 0.0 OK
  43. end_coords element 0.0 OK
  44.  
  45. ======= scc/H3 =======
  46. orbital_charges element 9.99200722163e-16 OK
  47. forces element 9.99200722163e-16 OK
  48. mermin_energy element 0.0 OK
  49. end_coords element 0.0 OK
  50.  
  51. ======= spin/H2 =======
  52. orbital_charges element 0.0 OK
  53. forces element 0.0 OK
  54. mermin_energy element 0.0 OK
  55. end_coords element 0.0 OK
  56.  
  57. ======= analysis/C2H4_localise =======
  58. mermin_energy element 0.0 OK
  59. end_coords element 0.0 OK
  60. pm_localisation element 1.90229609842e-10 OK
  61.  
  62. ======= dftb+u/CH3 =======
  63. orbital_charges element 1.99840144433e-15 OK
  64. forces element 5.10513004178e-15 OK
  65. mermin_energy element 0.0 OK
  66. end_coords element 0.0 OK
  67.  
  68. ======= dispersion/2H2O =======
  69. orbital_charges element 9.99200722163e-15 OK
  70. forces element 7.76993486912e-16 OK
  71. mermin_energy element 1.06581410364e-14 OK
  72. end_coords element 0.0 OK
  73.  
  74. ======= dispersion/2H2O_uff =======
  75. orbital_charges element 9.99200722163e-15 OK
  76. forces element 7.70000382899e-16 OK
  77. mermin_energy element 0.0 OK
  78. end_coords element 0.0 OK
  79.  
  80. ======= geoopt/H2O-nonscc =======
  81. forces element 6.11455330812e-14 OK
  82. mermin_energy element 0.0 OK
  83. end_coords element 4.99600361081e-14 OK
  84.  
  85. ======= non-scc/CH4 =======
  86. orbital_charges element 9.99200722163e-16 OK
  87. forces element 2.49800180541e-16 OK
  88. mermin_energy element 0.0 OK
  89. end_coords element 0.0 OK
  90.  
  91. ======= non-scc/decapentaene =======
  92. orbital_charges element 9.99200722163e-15 OK
  93. forces element 1.50201032167e-14 OK
  94. mermin_energy element 0.0 OK
  95. end_coords element 0.0 OK
  96.  
  97. ======= scc/2H2O-3rdorder =======
  98. orbital_charges element 1.99840144433e-14 OK
  99. forces element 2.33140058908e-15 OK
  100. mermin_energy element 1.06581410364e-14 OK
  101. end_coords element 0.0 OK
  102.  
  103. ======= scc/C2H6_3rdfull =======
  104. orbital_charges element 6.99440505514e-15 OK
  105. forces element 1.99840144433e-15 OK
  106. mermin_energy element 0.0 OK
  107. end_coords element 0.0 OK
  108.  
  109. ======= scc/C2H6_3rdfull-damp =======
  110. orbital_charges element 1.02140518266e-14 OK
  111. forces element 1.49880108324e-15 OK
  112. mermin_energy element 0.0 OK
  113. end_coords element 0.0 OK
  114.  
  115. ======= scc/H2O2_3rdfull =======
  116. orbital_charges element 9.99200722163e-15 OK
  117. forces element 1.22991894447e-15 OK
  118. mermin_energy element 0.0 OK
  119. end_coords element 0.0 OK
  120.  
  121. ======= scc/H2O2-3rdfull-ldep =======
  122. orbital_charges element 9.99200722163e-15 OK
  123. forces element 3.00037772405e-14 OK
  124. mermin_energy element 0.0 OK
  125. end_coords element 0.0 OK
  126.  
  127. ======= scc/H2O-extchrg =======
  128. orbital_charges element 9.99200722163e-16 OK
  129. forces element 9.99200722163e-16 OK
  130. forces_ext_charges element 4.94396190653e-17 OK
  131. mermin_energy element 0.0 OK
  132. end_coords element 0.0 OK
  133.  
  134. ======= scc/H2O-extchrg-blur =======
  135. orbital_charges element 9.99200722163e-15 OK
  136. forces element 9.99200722163e-16 OK
  137. forces_ext_charges element 1.00613961607e-16 OK
  138. mermin_energy element 1.06581410364e-14 OK
  139. end_coords element 0.0 OK
  140.  
  141. ======= scc/H2O-extchrg-direct =======
  142. orbital_charges element 1.99840144433e-15 OK
  143. forces element 1.01307850997e-15 OK
  144. forces_ext_charges element 9.99200722163e-16 OK
  145. mermin_energy element 0.0 OK
  146. end_coords element 0.0 OK
  147.  
  148. ======= scc/H2O-extchrg-periodic =======
  149. orbital_charges element 3.99680288865e-15 OK
  150. forces element 5.99520433298e-15 OK
  151. forces_ext_charges element 9.02056207508e-17 OK
  152. mermin_energy element 0.0 OK
  153. end_coords element 0.0 OK
  154.  
  155. ======= scc/H2O-extfield =======
  156. orbital_charges element 1.99840144433e-15 OK
  157. forces element 9.99200722163e-16 OK
  158. mermin_energy element 0.0 OK
  159. end_coords element 0.0 OK
  160.  
  161. ======= spin/H2O-periodic =======
  162. orbital_charges element 3.68422103936e-09 OK
  163. forces element 1.80019699147e-09 OK
  164. mermin_energy element 0.0 OK
  165. end_coords element 0.0 OK
  166.  
  167. ======= spin/OH_commonFermi =======
  168. orbital_charges element 6.25943741284e-13 OK
  169. cell_volume element 0.0 OK
  170. mermin_energy element 9.29922805426e-13 OK
  171. end_coords element 0.0 OK
  172.  
  173. ======= derivatives/Si_2_Richardson =======
  174. orbital_charges element 1.20126131264e-13 OK
  175. forces element 1.09666995537e-13 OK
  176. cell_volume element 0.0 OK
  177. stress element 3.09085981635e-14 OK
  178. mermin_energy element 1.70086167373e-13 OK
  179. end_coords element 0.0 OK
  180.  
  181. ======= geoopt/H2O-constr =======
  182. orbital_charges element 2.66198174614e-12 OK
  183. forces element 3.05373434872e-11 OK
  184. mermin_energy element 0.0 OK
  185. end_coords element 3.30244653263e-11 OK
  186.  
  187. ======= legacy/SiC_polyRep =======
  188. orbital_charges element 4.13002965161e-13 OK
  189. forces element 5.00603248091e-16 OK
  190. cell_volume element 0.0 OK
  191. stress element 3.85951379298e-08 OK
  192. mermin_energy element 5.96989124801e-12 OK
  193. end_coords element 0.0 OK
  194.  
  195. ======= scc/C4H8_3rdfull =======
  196. orbital_charges element 9.99200722163e-15 OK
  197. forces element 3.09474668114e-15 OK
  198. mermin_energy element 0.0 OK
  199. end_coords element 0.0 OK
  200.  
  201. ======= scc/C4H8_3rdfull-damp =======
  202. orbital_charges element 9.99200722163e-15 OK
  203. forces element 2.01227923213e-15 OK
  204. mermin_energy element 0.0 OK
  205. end_coords element 0.0 OK
  206.  
  207. ======= spin/Fe4 =======
  208. orbital_charges element 3.4849900743e-12 OK
  209. mermin_energy element 0.0 OK
  210. end_coords element 0.0 OK
  211.  
  212. ======= spin/Fe4_commonFermi =======
  213. orbital_charges element 6.90003609805e-14 OK
  214. mermin_energy element 0.0 OK
  215. end_coords element 0.0 OK
  216.  
  217. ======= timedep/2CH3-Temp =======
  218. orbital_charges element 5.89528426076e-14 OK
  219. exc_energies_sqr element 2.01227923213e-16 OK
  220. exc_oscillator element 7.79931674799e-15 OK
  221. mermin_energy element 1.06581410364e-14 OK
  222. end_coords element 0.0 OK
  223.  
  224. ======= timedep/2CH3-Triplet-Temp =======
  225. orbital_charges element 5.89528426076e-14 OK
  226. exc_energies_sqr element 4.21998590586e-16 OK
  227. exc_oscillator element 0.0 OK
  228. mermin_energy element 1.06581410364e-14 OK
  229. end_coords element 0.0 OK
  230.  
  231. ======= timedep/NO =======
  232. orbital_charges element 2.39808173319e-14 OK
  233. exc_energies_sqr element 9.99200722163e-16 OK
  234. exc_oscillator element 9.0483176507e-15 OK
  235. mermin_energy element 2.04281036531e-14 OK
  236. end_coords element 0.0 OK
  237.  
  238. ======= timedep/propadiene_OscWindow =======
  239. orbital_charges element 9.99200722163e-15 OK
  240. exc_energies_sqr element 1.99840144433e-15 OK
  241. exc_oscillator element 7.9936057773e-15 OK
  242. mermin_energy element 0.0 OK
  243. end_coords element 0.0 OK
  244.  
  245. ======= geoopt/H2O =======
  246. orbital_charges element 6.69464483849e-14 OK
  247. forces element 5.50463419015e-13 OK
  248. mermin_energy element 0.0 OK
  249. end_coords element 4.00662826772e-13 OK
  250.  
  251. ======= md/Si_8_NHC_restart =======
  252. orbital_charges element 3.09974268475e-13 OK
  253. forces element 3.36399311185e-13 OK
  254. cell_volume element 0.0 OK
  255. stress element 2.38953008855e-14 OK
  256. mermin_energy element 6.99884594724e-13 OK
  257. end_coords element 3.99680288865e-14 OK
  258.  
  259. ======= non-scc/GaAs_2 =======
  260. orbital_charges element 9.99200722163e-16 OK
  261. forces element 7.5026790336e-17 OK
  262. mermin_energy element 0.0 OK
  263. end_coords element 0.0 OK
  264.  
  265. ======= scc/GaAs_2 =======
  266. orbital_charges element 9.99200722163e-15 OK
  267. forces element 3.65570393548e-16 OK
  268. mermin_energy element 8.881784197e-15 OK
  269. end_coords element 0.0 OK
  270.  
  271. ======= scc/GaAs_2_customU =======
  272. orbital_charges element 3.36010108626e-11 OK
  273. forces element 3.31918000029e-11 OK
  274. cell_volume element 0.0 OK
  275. stress element 4.33697001923e-12 OK
  276. mermin_energy element 1.33510980049e-11 OK
  277. end_coords element 0.0 OK
  278.  
  279. ======= spinorbit/Fe2_dual =======
  280. orbital_charges element 1.7401635688e-12 OK
  281. forces element 5.24524529102e-07 OK
  282. mermin_energy element 9.7699626167e-15 OK
  283. end_coords element 0.0 OK
  284.  
  285. ======= spinorbit/Si_2 =======
  286. orbital_charges element 1.20126131264e-13 OK
  287. forces element 7.57900144553e-14 OK
  288. stress element 2.98870086665e-14 OK
  289. mermin_energy element 1.70086167373e-13 OK
  290. end_coords element 0.0 OK
  291.  
  292. ======= timedep/C4H6-S1-Force =======
  293. orbital_charges element 2.19824158876e-14 OK
  294. forces element 1.14505627202e-13 OK
  295. exc_energies_sqr element 8.84015083358e-14 OK
  296. exc_oscillator element 3.29736238314e-14 OK
  297. exc_forces element 3.1988300897e-15 OK
  298. mermin_energy element 1.95399252334e-14 OK
  299. end_coords element 0.0 OK
  300.  
  301. ======= timedep/C4H6-Singlet =======
  302. orbital_charges element 1.99840144433e-14 OK
  303. exc_energies_sqr element 5.13963871462e-14 OK
  304. exc_oscillator element 3.0975222387e-14 OK
  305. mermin_energy element 1.95399252334e-14 OK
  306. end_coords element 0.0 OK
  307.  
  308. ======= timedep/C4H6-Singlet_wfn =======
  309. orbital_charges element 1.99840144433e-14 OK
  310. exc_energies_sqr element 5.13963871462e-14 OK
  311. exc_oscillator element 3.19744231092e-14 OK
  312. mermin_energy element 1.95399252334e-14 OK
  313. end_coords element 0.0 OK
  314.  
  315. ======= timedep/C4H6-T1-Force =======
  316. orbital_charges element 1.99840144433e-14 OK
  317. forces element 1.15019105351e-13 OK
  318. exc_energies_sqr element 8.94978535726e-14 OK
  319. exc_oscillator element 0.0 OK
  320. exc_forces element 1.99840144433e-15 OK
  321. mermin_energy element 2.13162820728e-14 OK
  322. end_coords element 0.0 OK
  323.  
  324. ======= timedep/C4H6-Triplet =======
  325. orbital_charges element 1.99840144433e-14 OK
  326. exc_energies_sqr element 5.14033260401e-14 OK
  327. exc_oscillator element 0.0 OK
  328. mermin_energy element 1.95399252334e-14 OK
  329. end_coords element 0.0 OK
  330.  
  331. ======= dftb+u/Fe4 =======
  332. orbital_charges element 3.32730509811e-11 OK
  333. forces element 4.90205011999e-12 OK
  334. mermin_energy element 0.0 OK
  335. end_coords element 0.0 OK
  336.  
  337. ======= geoopt/Cchain_lattice =======
  338. forces element 2.4245136108e-14 OK
  339. stress element 9.67193041152e-16 OK
  340. mermin_energy element 0.0 OK
  341. end_coords element 4.76201300614e-11 OK
  342.  
  343. ======= scc/H2O+CH3COOH-3rdorder =======
  344. orbital_charges element 8.49062600228e-08 OK
  345. forces element 6.04151519003e-08 OK
  346. mermin_energy element 0.0 OK
  347. end_coords element 0.0 OK
  348.  
  349. ======= spinorbit/Fe2 =======
  350. orbital_charges element 1.30118138486e-13 OK
  351. forces element 6.2519434106e-13 OK
  352. mermin_energy element 0.0 OK
  353. end_coords element 2.0694557179e-12 OK
  354.  
  355. ======= non-scc/10-0Ctube_Efield =======
  356. orbital_charges element 1.80078174594e-13 OK
  357. forces element 6.16895423633e-13 OK
  358. cell_volume element 0.0 OK
  359. stress element 2.8491162363e-08 OK
  360. mermin_energy element 8.99547103472e-12 OK
  361. end_coords element 1.06581410364e-14 OK
  362.  
  363. ======= non-scc/10-10Ctube =======
  364. orbital_charges element 1.02140518266e-14 OK
  365. forces element 3.41948691585e-14 OK
  366. mermin_energy element 0.0 OK
  367. end_coords element 0.0 OK
  368.  
  369. ======= md/H2O-extfield =======
  370. orbital_charges element 9.99200722163e-16 OK
  371. forces element 8.90260087871e-15 OK
  372. mermin_energy element 0.0 OK
  373. end_coords element 9.99200722163e-15 OK
  374.  
  375. ======= non-scc/10-0Ctube =======
  376. orbital_charges element 9.99200722163e-15 OK
  377. forces element 2.28012053682e-14 OK
  378. mermin_energy element 0.0 OK
  379. end_coords element 0.0 OK
  380.  
  381. ======= spin/Fe4_noncolinear =======
  382. orbital_charges element 1.18993703779e-12 OK
  383. forces element 6.04377997843e-14 OK
  384. mermin_energy element 9.7699626167e-15 OK
  385. end_coords element 0.0 OK
  386.  
  387. ======= non-scc/HBDI-neutral =======
  388. orbital_charges element 4.39648317752e-14 OK
  389. forces element 1.42299366734e-14 OK
  390. mermin_energy element 0.0 OK
  391. end_coords element 0.0 OK
  392.  
  393. ======= non-scc/HBDI-cationic =======
  394. orbital_charges element 1.99840144433e-14 OK
  395. forces element 2.19824158876e-14 OK
  396. mermin_energy element 0.0 OK
  397. end_coords element 0.0 OK
  398.  
  399. ======= scc/C60 =======
  400. orbital_charges element 9.99200722163e-15 OK
  401. forces element 2.92994795092e-14 OK
  402. mermin_energy element 0.0 OK
  403. end_coords element 0.0 OK
  404.  
  405. ======= spin/H2O =======
  406. orbital_charges element 1.6509124956e-08 OK
  407. forces element 1.49748030642e-09 OK
  408. mermin_energy element 0.0 OK
  409. end_coords element 0.0 OK
  410.  
  411. ======= timedep/cyclopentadienyl =======
  412. orbital_charges element 2.60347299275e-14 OK
  413. exc_energies_sqr element 4.02455846427e-16 OK
  414. exc_oscillator element 1.20042864538e-15 OK
  415. mermin_energy element 0.0 OK
  416. end_coords element 0.0 OK
  417.  
  418. ======= timedep/C6H6-Sym =======
  419. orbital_charges element 9.99200722163e-15 OK
  420. exc_energies_sqr element 3.99680288865e-15 OK
  421. exc_oscillator element 2.99760216649e-14 OK
  422. mermin_energy element 0.0 OK
  423. end_coords element 0.0 OK
  424.  
  425. ======= timedep/C6H6-Sym_Arnoldi =======
  426. orbital_charges element 9.99200722163e-15 OK
  427. exc_energies_sqr element 3.99680288865e-15 OK
  428. exc_oscillator element 2.99760216649e-14 OK
  429. mermin_energy element 0.0 OK
  430. end_coords element 0.0 OK
  431.  
  432. ======= timedep/OCH2-S1-Opt =======
  433. orbital_charges element 7.0199401847e-12 OK
  434. forces element 6.01596550353e-12 OK
  435. exc_energies_sqr element 9.99200722163e-15 OK
  436. exc_oscillator element 1.059707877e-13 OK
  437. exc_energies_sqr element 2.03004280053e-13 OK
  438. exc_oscillator element 2.21499901754e-13 OK
  439. exc_energies_sqr element 3.6204372833e-13 OK
  440. exc_oscillator element 1.04005692947e-12 OK
  441. exc_energies_sqr element 2.750022432e-13 OK
  442. exc_oscillator element 7.82630626972e-11 OK
  443. exc_energies_sqr element 4.31499280751e-12 OK
  444. exc_oscillator element 5.83899595341e-12 OK
  445. exc_energies_sqr element 7.53952456023e-13 OK
  446. exc_oscillator element 5.68864955142e-11 OK
  447. exc_energies_sqr element 5.37703215286e-12 OK
  448. exc_oscillator element 2.11545017614e-12 OK
  449. exc_energies_sqr element 3.69904107345e-12 OK
  450. exc_oscillator element 4.117511887e-12 OK
  451. exc_energies_sqr element 9.08206843064e-12 OK
  452. exc_oscillator element 9.63396029618e-12 OK
  453. exc_energies_sqr element 1.89019910835e-11 OK
  454. exc_oscillator element 1.60553986772e-10 OK
  455. exc_energies_sqr element 1.12300169164e-11 OK
  456. exc_oscillator element 1.04469766171e-11 OK
  457. exc_energies_sqr element 2.51890730496e-11 OK
  458. exc_oscillator element 9.56814960595e-10 OK
  459. exc_energies_sqr element 8.29303292704e-12 OK
  460. exc_oscillator element 6.35158037277e-11 OK
  461. exc_energies_sqr element 6.13510353631e-11 OK
  462. exc_oscillator element 2.28545959935e-10 OK
  463. exc_energies_sqr element 6.64301946784e-12 OK
  464. exc_oscillator element 1.59190438609e-11 OK
  465. exc_energies_sqr element 4.32509583703e-12 OK
  466. exc_oscillator element 7.58398899237e-12 OK
  467. exc_energies_sqr element 1.69410041551e-11 OK
  468. exc_oscillator element 3.32906965883e-11 OK
  469. exc_energies_sqr element 7.69095898079e-12 OK
  470. exc_oscillator element 4.35268002197e-11 OK
  471. exc_energies_sqr element 8.70590266544e-11 OK
  472. exc_oscillator element 1.36596300937e-09 OK
  473. exc_energies_sqr element 7.22399917663e-12 OK
  474. exc_oscillator element 5.19746953809e-11 OK
  475. exc_energies_sqr element 7.24897919469e-12 OK
  476. exc_oscillator element 3.3683000833e-11 OK
  477. exc_energies_sqr element 1.12230225113e-11 OK
  478. exc_oscillator element 2.90130142133e-11 OK
  479. exc_energies_sqr element 2.45239384356e-11 OK
  480. exc_oscillator element 1.40678697857e-10 OK
  481. exc_energies_sqr element 7.69007080237e-12 OK
  482. exc_oscillator element 2.40210074054e-11 OK
  483. exc_energies_sqr element 6.96750435125e-11 OK
  484. exc_oscillator element 3.48760902102e-10 OK
  485. exc_energies_sqr element 9.14102127325e-12 OK
  486. exc_oscillator element 1.36239908244e-11 OK
  487. exc_energies_sqr element 3.74119624169e-11 OK
  488. exc_oscillator element 8.98289775897e-11 OK
  489. exc_energies_sqr element 1.27239885295e-11 OK
  490. exc_oscillator element 6.17940143499e-11 OK
  491. exc_energies_sqr element 1.2705303476e-10 OK
  492. exc_oscillator element 5.61152499468e-10 OK
  493. exc_energies_sqr element 1.18750009825e-11 OK
  494. exc_oscillator element 6.48056053265e-11 OK
  495. exc_energies_sqr element 9.33397803493e-12 OK
  496. exc_oscillator element 4.46799819365e-11 OK
  497. exc_energies_sqr element 5.21199750025e-12 OK
  498. exc_oscillator element 3.09540171273e-11 OK
  499. exc_energies_sqr element 7.85499443268e-12 OK
  500. exc_oscillator element 4.27030980021e-11 OK
  501. exc_energies_sqr element 1.6078027798e-11 OK
  502. exc_oscillator element 6.2838803605e-11 OK
  503. exc_energies_sqr element 3.92597065968e-12 OK
  504. exc_oscillator element 3.55328960699e-11 OK
  505. exc_energies_sqr element 4.70300465238e-11 OK
  506. exc_oscillator element 1.34137603802e-10 OK
  507. exc_energies_sqr element 2.85699242042e-12 OK
  508. exc_oscillator element 5.76999559243e-12 OK
  509. exc_energies_sqr element 1.18319798403e-11 OK
  510. exc_oscillator element 4.52130000106e-11 OK
  511. exc_energies_sqr element 2.89190893454e-12 OK
  512. exc_oscillator element 6.08670058799e-12 OK
  513. exc_energies_sqr element 2.08200123808e-11 OK
  514. exc_oscillator element 7.99778993033e-11 OK
  515. exc_energies_sqr element 7.77200526159e-12 OK
  516. exc_oscillator element 3.58831991898e-11 OK
  517. exc_energies_sqr element 1.73729919339e-11 OK
  518. exc_oscillator element 2.84560153219e-11 OK
  519. exc_energies_sqr element 6.07502936845e-12 OK
  520. exc_oscillator element 2.86434001517e-11 OK
  521. exc_energies_sqr element 1.40449873953e-11 OK
  522. exc_oscillator element 1.17786301546e-10 OK
  523. exc_energies_sqr element 2.96795921173e-12 OK
  524. exc_oscillator element 1.09400266624e-11 OK
  525. exc_energies_sqr element 1.77292958092e-10 OK
  526. exc_oscillator element 8.80985596974e-10 OK
  527. exc_energies_sqr element 5.10103070894e-12 OK
  528. exc_oscillator element 5.09857017716e-11 OK
  529. exc_energies_sqr element 2.1082913193e-11 OK
  530. exc_oscillator element 1.18522094916e-10 OK
  531. exc_energies_sqr element 1.2748024858e-11 OK
  532. exc_oscillator element 6.65911978337e-11 OK
  533. exc_energies_sqr element 6.68498589818e-12 OK
  534. exc_oscillator element 1.0041099896e-11 OK
  535. exc_energies_sqr element 3.81260578664e-11 OK
  536. exc_oscillator element 8.14572992391e-11 OK
  537. exc_energies_sqr element 5.84998716135e-12 OK
  538. exc_oscillator element 3.42513031826e-11 OK
  539. exc_forces element 2.96332966845e-12 OK
  540. mermin_energy element 0.0 OK
  541. end_coords element 1.47620249358e-11 OK
  542.  
  543. ======= md/Si_8_restart =======
  544. forces element 3.90000531869e-13 OK
  545. mermin_energy element 6.00408611717e-13 OK
  546. end_coords element 1.91979765418e-12 OK
  547.  
  548. ======= spin/GaAs_2 =======
  549. orbital_charges element 1.17397760402e-08 OK
  550. forces element 2.00726109996e-10 OK
  551. mermin_energy element 8.0699891214e-12 OK
  552. end_coords element 0.0 OK
  553.  
  554. ======= spin/GaAs-spin-ext =======
  555. orbital_charges element 1.17397760402e-08 OK
  556. forces element 2.00726109996e-10 OK
  557. mermin_energy element 8.0699891214e-12 OK
  558. end_coords element 0.0 OK
  559.  
  560. ======= spinorbit/As4S4 =======
  561. orbital_charges element 9.99200722163e-15 OK
  562. forces element 9.1367978578e-07 OK
  563. mermin_energy element 0.0 OK
  564. end_coords element 0.0 OK
  565.  
  566. ======= dispersion/DNA-damped =======
  567. orbital_charges element 1.52988732793e-13 OK
  568. forces element 5.01869379388e-13 OK
  569. cell_volume element 0.0 OK
  570. mermin_energy element 1.98951966013e-13 OK
  571. end_coords element 0.0 OK
  572.  
  573. ======= md/ice_Ic =======
  574. orbital_charges element 3.99680288865e-14 OK
  575. forces element 2.34119906621e-14 OK
  576. cell_volume element 0.0 OK
  577. stress element 7.82139847341e-16 OK
  578. mermin_energy element 0.0 OK
  579. gibbs_energy element 0.0 OK
  580. end_coords element 9.99200722163e-15 OK
  581.  
  582. ======= derivatives/C6H6_scc =======
  583. orbital_charges element 7.9936057773e-15 OK
  584. forces element 4.23272501669e-15 OK
  585. hessian_numerical element 4.14949186123e-11 OK
  586. mermin_energy element 0.0 OK
  587. end_coords element 0.0 OK
  588.  
  589. ======= dftb+u/GaAs_2 =======
  590. orbital_charges element 3.42892381155e-12 OK
  591. forces element 1.13636503636e-13 OK
  592. stress element 7.18416970878e-13 OK
  593. mermin_energy element 3.70015129647e-12 OK
  594. end_coords element 0.0 OK
  595.  
  596. ======= geoopt/diamond_presure =======
  597. forces element 1.31961915125e-15 OK
  598. stress element 2.3769777379e-16 OK
  599. mermin_energy element 0.0 OK
  600. gibbs_energy element 0.0 OK
  601. end_coords element 0.0 OK
  602.  
  603. ======= scc/C60_Fermi =======
  604. orbital_charges element 5.10702591328e-14 OK
  605. mermin_energy element 1.00897068478e-12 OK
  606. end_coords element 0.0 OK
  607.  
  608. ======= scc/10-0Ctube-extfield =======
  609. orbital_charges element 3.99680288865e-14 OK
  610. forces element 3.31202079651e-14 OK
  611. stress element 2.97050876613e-09 OK
  612. mermin_energy element 0.0 OK
  613. end_coords element 1.06581410364e-14 OK
  614.  
  615. ======= scc/SiC_64 =======
  616. orbital_charges element 1.99840144433e-14 OK
  617. forces element 1.56358595882e-14 OK
  618. mermin_energy element 9.94759830064e-14 OK
  619. end_coords element 0.0 OK
  620.  
  621. ======= md/H3 =======
  622. orbital_charges element 1.51059165177e-11 OK
  623. forces element 2.54119988941e-12 OK
  624. mermin_energy element 9.45910016981e-13 OK
  625. end_coords element 1.53447598378e-10 OK
  626.  
  627. ======= dispersion/DNA_dftd3_zero =======
  628. orbital_charges element 1.62980740015e-13 OK
  629. forces element 4.99999347481e-13 OK
  630. cell_volume element 0.0 OK
  631. stress element 1.22300037935e-15 OK
  632. mermin_energy element 9.94759830064e-14 OK
  633. end_coords element 0.0 OK
  634.  
  635. ======= spinorbit/GaAs_2 =======
  636. orbital_charges element 2.64299693242e-12 OK
  637. mermin_energy element 8.10018718767e-13 OK
  638. end_coords element 0.0 OK
  639.  
  640. ======= geoopt/Si_2_latconst =======
  641. forces element 6.51344196e-15 OK
  642. stress element 1.25489099115e-16 OK
  643. mermin_energy element 0.0 OK
  644. end_coords element 3.01980662698e-14 OK
  645.  
  646. ======= md/SiH-surface =======
  647. orbital_charges element 8.70414851306e-14 OK
  648. forces element 4.17720111973e-13 OK
  649. cell_volume element 0.0 OK
  650. stress element 4.26149009676e-15 OK
  651. mermin_energy element 5.00932628711e-13 OK
  652. end_coords element 9.7699626167e-15 OK
  653.  
  654. ======= geoopt/Si_2_lattice =======
  655. forces element 1.29735806758e-11 OK
  656. stress element 1.34698617413e-11 OK
  657. mermin_energy element 7.01660951563e-14 OK
  658. end_coords element 3.61861030029e-09 OK
  659.  
  660. ======= md/Si_8_NHC =======
  661. orbital_charges element 6.08979533467e-12 OK
  662. forces element 2.6517000401e-12 OK
  663. cell_volume element 0.0 OK
  664. stress element 2.3956395678e-14 OK
  665. mermin_energy element 3.99680288865e-13 OK
  666. end_coords element 4.47299974837e-11 OK
  667.  
  668. ======= timedep/C66O10N4H44_Ewindow =======
  669. orbital_charges element 2.00062189037e-13 OK
  670. exc_energies_sqr element 4.41591208045e-14 OK
  671. exc_oscillator element 2.42967018033e-12 OK
  672. mermin_energy element 9.94759830064e-13 OK
  673. end_coords element 0.0 OK
  674.  
  675. ======= spin/Fe4_Fermi =======
  676. orbital_charges element 3.89688281643e-14 OK
  677. mermin_energy element 6.92779167366e-14 OK
  678. end_coords element 0.0 OK
  679.  
  680. ======= non-scc/Si41C23N35 =======
  681. orbital_charges element 1.40110145708e-13 OK
  682. forces element 2.01089687436e-14 OK
  683. mermin_energy element 0.0 OK
  684. end_coords element 0.0 OK
  685.  
  686. ======= geoopt/diamond_isotropic =======
  687. forces element 3.30709578035e-14 OK
  688. stress element 3.06612399194e-16 OK
  689. mermin_energy element 0.0 OK
  690. end_coords element 9.7699626167e-15 OK
  691.  
  692. ======= spinorbit/EuN =======
  693. orbital_charges element 5.94968518897e-13 OK
  694. cell_volume element 0.0 OK
  695. mermin_energy element 0.0 OK
  696. end_coords element 0.0 OK
  697.  
  698. ======= geoopt/Si_6 =======
  699. forces element 8.90607863453e-14 OK
  700. stress element 6.21701854494e-15 OK
  701. mermin_energy element 1.50102152929e-13 OK
  702. end_coords element 1.51985091179e-11 OK
  703.  
  704. ======= md/ptcda-xlbomdfast =======
  705. orbital_charges element 3.88000742646e-12 OK
  706. forces element 4.09289963033e-12 OK
  707. mermin_energy element 9.94759830064e-14 OK
  708. end_coords element 2.11799466854e-11 OK
  709.  
  710. ======= spinorbit/EuN_customU =======
  711. orbital_charges element 4.70068428626e-13 OK
  712. cell_volume element 0.0 OK
  713. mermin_energy element 9.7699626167e-15 OK
  714. end_coords element 0.0 OK
  715.  
  716. ======= dispersion/DNA =======
  717. orbital_charges element 3.59934304583e-13 OK
  718. forces element 7.86970098463e-13 OK
  719. mermin_energy element 9.94759830064e-14 OK
  720. end_coords element 1.72000001047e-12 OK
  721.  
  722. ======= spinorbit/Si2_dual =======
  723. orbital_charges element 1.86961557347e-13 OK
  724. forces element 2.22673852798e-13 OK
  725. stress element 8.09578165208e-10 OK
  726. mermin_energy element 2.40252262529e-13 OK
  727. end_coords element 0.0 OK
  728.  
  729. ======= md/Si_8 =======
  730. orbital_charges element 9.99200722163e-15 OK
  731. forces element 1.14006026841e-14 OK
  732. mermin_energy element 0.0 OK
  733. end_coords element 5.89094745207e-14 OK
  734.  
  735. ======= md/Si_8-thermostat2 =======
  736. orbital_charges element 4.69846384021e-13 OK
  737. forces element 5.7360019512e-13 OK
  738. mermin_energy element 1.00008890058e-12 OK
  739. end_coords element 3.34801630864e-12 OK
  740.  
  741. ======= geoopt/GaAs_8_latconst =======
  742. orbital_charges element 3.24700266674e-11 OK
  743. forces element 9.41878953303e-15 OK
  744. stress element 8.99027905903e-15 OK
  745. mermin_energy element 3.59534624295e-12 OK
  746. end_coords element 1.26089361174e-10 OK
  747.  
  748. ======= md/Si_8-thermostat =======
  749. orbital_charges element 7.19868609167e-13 OK
  750. forces element 4.80199213726e-13 OK
  751. mermin_energy element 1.10134124043e-12 OK
  752. end_coords element 4.92983431855e-12 OK
  753.  
  754. ======= md/ptcda-xlbomdfast-ldep =======
  755. orbital_charges element 4.72000216689e-12 OK
  756. forces element 3.92809743066e-12 OK
  757. mermin_energy element 5.96855898038e-13 OK
  758. end_coords element 2.74300582248e-11 OK
  759.  
  760. ======= md/Si_8-tempprofile =======
  761. orbital_charges element 5.69988500843e-13 OK
  762. forces element 3.55140396258e-13 OK
  763. mermin_energy element 1.00008890058e-12 OK
  764. end_coords element 2.94200774853e-12 OK
  765.  
  766. ======= dispersion/DNA_dftd3_bj =======
  767. orbital_charges element 1.62980740015e-13 OK
  768. forces element 4.99989806502e-13 OK
  769. cell_volume element 0.0 OK
  770. stress element 1.22300037935e-15 OK
  771. mermin_energy element 9.94759830064e-14 OK
  772. end_coords element 0.0 OK
  773.  
  774. ======= geoopt/Vsi+O-nonscc =======
  775. forces element 1.66317900749e-13 OK
  776. stress element 1.44614002847e-14 OK
  777. mermin_energy element 1.49924517245e-12 OK
  778. end_coords element 9.4901864145e-12 OK
  779.  
  780. ======= non-scc/Si_384 =======
  781. orbital_charges element 2.99760216649e-14 OK
  782. forces element 1.07523259915e-14 OK
  783. mermin_energy element 0.0 OK
  784. end_coords element 0.0 OK
  785.  
  786. ======= md/DNA =======
  787. orbital_charges element 2.87991852588e-12 OK
  788. forces element 3.69400343647e-12 OK
  789. mermin_energy element 0.0 OK
  790. end_coords element 1.93898230805e-11 OK
  791.  
  792. ======= md/DNA_Berendsen2 =======
  793. orbital_charges element 2.50999221407e-12 OK
  794. forces element 2.00339918266e-12 OK
  795. mermin_energy element 1.98951966013e-13 OK
  796. end_coords element 1.91988647202e-11 OK
  797.  
  798. ======= md/ptcda-xlbomd =======
  799. orbital_charges element 2.05013783727e-12 OK
  800. forces element 5.58789993443e-12 OK
  801. mermin_energy element 5.96855898038e-13 OK
  802. end_coords element 3.41202621712e-11 OK
  803.  
  804. ======= md/SiC64-xlbomdfast-T0 =======
  805. orbital_charges element 1.29007915461e-12 OK
  806. forces element 1.7586002099e-12 OK
  807. cell_volume element 0.0 OK
  808. stress element 1.12609574443e-14 OK
  809. mermin_energy element 7.40385530662e-12 OK
  810. end_coords element 6.00053340349e-12 OK
  811.  
  812. ======= md/SiC64-xlbomdfast =======
  813. orbital_charges element 1.44995127016e-12 OK
  814. forces element 2.20273972673e-12 OK
  815. cell_volume element 0.0 OK
  816. stress element 1.23870098206e-14 OK
  817. mermin_energy element 7.19069248589e-12 OK
  818. end_coords element 6.9206862463e-12 OK
  819.  
  820. ======= timedep/C66O10N4H44_OscWindow =======
  821. orbital_charges element 2.00062189037e-13 OK
  822. exc_energies_sqr element 1.62130031622e-12 OK
  823. exc_oscillator element 9.7810093358e-12 OK
  824. mermin_energy element 9.94759830064e-13 OK
  825. end_coords element 0.0 OK
  826.  
  827. ======= timedep/C60_OscWindow =======
  828. orbital_charges element 4.2965631053e-14 OK
  829. exc_energies_sqr element 5.84012005422e-14 OK
  830. exc_oscillator element 5.67140084895e-13 OK
  831. mermin_energy element 0.0 OK
  832. end_coords element 0.0 OK
  833.  
  834. ======= timedep/C60_EandOsc =======
  835. orbital_charges element 4.2965631053e-14 OK
  836. exc_energies_sqr element 1.18899681767e-13 OK
  837. exc_oscillator element 5.68249440558e-13 OK
  838. mermin_energy element 1.00897068478e-12 OK
  839. end_coords element 0.0 OK
  840.  
  841. ======= non-scc/Si_216 =======
  842. orbital_charges element 9.99200722163e-15 OK
  843. forces element 9.46550467e-15 OK
  844. mermin_energy element 0.0 OK
  845. end_coords element 0.0 OK
  846.  
  847. ======= md/ptcda-xlbomd-ldep =======
  848. orbital_charges element 4.48996395619e-12 OK
  849. forces element 5.55700103988e-12 OK
  850. mermin_energy element 3.97903932026e-13 OK
  851. end_coords element 2.63000732303e-11 OK
  852.  
  853. ======= geoopt/Vsi+O =======
  854. orbital_charges element 2.99760216649e-14 OK
  855. forces element 2.53080434214e-14 OK
  856. mermin_energy element 0.0 OK
  857. end_coords element 6.03961325396e-14 OK
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