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  1. env QE_USE_MPI=1 /usr/local/qe/6.2.1/test-suite/..//test-suite/testcode/bin/testcode.py --verbose --category=pw_all
  2. Using executable: /usr/local/qe/6.2.1/test-suite/..//test-suite/run-pw.sh.
  3. Test id: 210518.
  4. Benchmark: 6.1.
  5.  
  6. pw_atom - atom-lsda.in: Passed.
  7.  
  8. pw_atom - atom-occ1.in: **FAILED**.
  9. e1
  10. ERROR: absolute error 2.80e-05 greater than 1.00e-06. (Test: -85.555065. Benchmark: -85.555037.)
  11.  
  12. pw_atom - atom-occ2.in: **FAILED**.
  13. e1
  14. ERROR: absolute error 2.70e-05 greater than 1.00e-06. (Test: -85.474883. Benchmark: -85.474856.)
  15.  
  16. pw_atom - atom-pbe.in: **FAILED**.
  17. n1
  18. ERROR: absolute error 2.00e+00 greater than 1.50e+00. (Test: 5.0. Benchmark: 7.0.)
  19. e1
  20. ERROR: absolute error 1.00e-05 greater than 1.00e-06. (Test: -31.374813. Benchmark: -31.374803.)
  21.  
  22. pw_atom - atom-sigmapbe.in: **FAILED**.
  23. n1
  24. ERROR: absolute error 2.00e+00 greater than 1.50e+00. (Test: 13.0. Benchmark: 11.0.)
  25. e1
  26. ERROR: absolute error 9.00e-06 greater than 1.00e-06. (Test: -31.491019. Benchmark: -31.49101.)
  27.  
  28. pw_atom - atom.in: Passed.
  29.  
  30. pw_b3lyp - b3lyp-O.in: **FAILED**.
  31. e1
  32. ERROR: absolute error 1.01e-04 greater than 1.00e-06. (Test: -31.665229. Benchmark: -31.66533.)
  33.  
  34. pw_b3lyp - b3lyp-h2o.in: Passed.
  35.  
  36. pw_berry - berry.in: **FAILED**.
  37. Different sets of data extracted from benchmark and test.
  38. Data only in benchmark: n1, el1, e1, eh1.
  39.  
  40. pw_berry - berry-1.in: **FAILED**.
  41. Different sets of data extracted from benchmark and test.
  42. Data only in benchmark: e1, tf1.
  43.  
  44. pw_berry - berry-2.in: **FAILED**.
  45. Different sets of data extracted from benchmark and test.
  46. Data only in benchmark: e1, el1, tf1, eh1.
  47.  
  48. pw_cluster - cluster1.in: **FAILED**.
  49. e1
  50. ERROR: absolute error 2.50e-05 greater than 1.00e-06. (Test: -27.826648. Benchmark: -27.826623.)
  51.  
  52. pw_cluster - cluster2.in: **FAILED**.
  53. e1
  54. ERROR: absolute error 3.00e-05 greater than 1.00e-06. (Test: -32.450755. Benchmark: -32.450725.)
  55.  
  56. pw_cluster - cluster3.in: **FAILED**.
  57. e1
  58. ERROR: absolute error 3.40e-05 greater than 1.00e-06. (Test: -44.000655. Benchmark: -44.000621.)
  59.  
  60. pw_cluster - cluster4.in: **FAILED**.
  61. e1
  62. ERROR: absolute error 3.00e-05 greater than 1.00e-06. (Test: -32.344863. Benchmark: -32.344833.)
  63.  
  64. pw_dft - dft1.in: Passed.
  65.  
  66. pw_dft - dft10.in: Passed.
  67.  
  68. pw_dft - dft11.in: Passed.
  69.  
  70. pw_dft - dft2.in: **FAILED**.
  71. e1
  72. ERROR: absolute error 5.00e-06 greater than 1.00e-06. (Test: -15.821204. Benchmark: -15.821199.)
  73.  
  74. pw_dft - dft3.in: **FAILED**.
  75. e1
  76. ERROR: absolute error 1.00e-06 greater than 1.00e-06. (Test: -15.825281. Benchmark: -15.82528.)
  77.  
  78. pw_dft - dft4.in: Passed.
  79.  
  80. pw_dft - dft5.in: Passed.
  81.  
  82. pw_dft - dft6.in: Passed.
  83.  
  84. pw_dft - dft7.in: Passed.
  85.  
  86. pw_dft - dft8.in: **FAILED**.
  87. e1
  88. ERROR: absolute error 2.00e-06 greater than 1.00e-06. (Test: -15.653556. Benchmark: -15.653554.)
  89.  
  90. pw_dft - dft9.in: Passed.
  91.  
  92. pw_dipole - dipole.in: Passed.
  93.  
  94. pw_electric - electric0.in: **FAILED**.
  95. e1
  96. ERROR: absolute error 1.70e-05 greater than 1.00e-06. (Test: -62.950465. Benchmark: -62.950448.)
  97.  
  98. pw_electric - electric1.in: **FAILED**.
  99. e1
  100. ERROR: absolute error 1.70e-05 greater than 1.00e-06. (Test: -62.950465. Benchmark: -62.950448.)
  101.  
  102. pw_electric - electric2.in: **FAILED**.
  103. e1
  104. ERROR: absolute error 1.70e-05 greater than 1.00e-06. (Test: -63.066103. Benchmark: -63.066086.)
  105.  
  106. pw_eval - eval_infix-2.in: Passed.
  107.  
  108. pw_eval - eval_infix.in: Passed.
  109.  
  110. pw_gau-pbe - gau-pbe-si111.in: **FAILED**.
  111. e1
  112. ERROR: absolute error 4.00e-06 greater than 1.00e-06. (Test: -16.01136. Benchmark: -16.011356.)
  113.  
  114. pw_gau-pbe - gau-pbe-si222.in: **FAILED**.
  115. e1
  116. ERROR: absolute error 4.00e-06 greater than 1.00e-06. (Test: -15.859647. Benchmark: -15.859643.)
  117.  
  118. pw_gau-pbe - gau-pbe-si444.in: **FAILED**.
  119. e1
  120. ERROR: absolute error 4.00e-06 greater than 1.00e-06. (Test: -15.852207. Benchmark: -15.852203.)
  121.  
  122. pw_hse - hse-si111.in: **FAILED**.
  123. e1
  124. ERROR: absolute error 4.00e-06 greater than 1.00e-06. (Test: -15.895957. Benchmark: -15.895953.)
  125.  
  126. pw_hse - hse-si222.in: **FAILED**.
  127. Different sets of data extracted from benchmark and test.
  128. More data in test than in benchmark: el1, eh1.
  129. p1
  130. ERROR: absolute error 1.10e-01 greater than 1.00e-01. (Test: -21.42. Benchmark: -21.31.)
  131. e1
  132. ERROR: absolute error 4.00e-06 greater than 1.00e-06. (Test: -15.841379. Benchmark: -15.841375.)
  133.  
  134. pw_hse - hse-si444.in: **FAILED**.
  135. e1
  136. ERROR: absolute error 4.00e-06 greater than 1.00e-06. (Test: -15.833189. Benchmark: -15.833185.)
  137.  
  138. pw_langevin - langevin.in: **FAILED**.
  139. el1
  140. ERROR: absolute error 3.43e-02 greater than 1.00e-02. (Test: 0.7806. Benchmark: 0.8149.)
  141. el1
  142. ERROR: absolute error 6.43e-02 greater than 1.00e-02. (Test: 0.7281. Benchmark: 0.7924.)
  143. el1
  144. ERROR: absolute error 7.12e-02 greater than 1.00e-02. (Test: 0.7174. Benchmark: 0.6462.)
  145. el1
  146. ERROR: absolute error 4.66e-02 greater than 1.00e-02. (Test: 0.7409. Benchmark: 0.6943.)
  147. el1
  148. ERROR: absolute error 9.06e-02 greater than 1.00e-02. (Test: 0.8185. Benchmark: 0.7279.)
  149. el1
  150. ERROR: absolute error 3.70e-01 greater than 1.00e-02. (Test: 0.7634. Benchmark: 0.3932.)
  151. el1
  152. ERROR: absolute error 3.20e-01 greater than 1.00e-02. (Test: 0.7341. Benchmark: 0.4142.)
  153. el1
  154. ERROR: absolute error 2.86e-02 greater than 1.00e-02. (Test: 0.8174. Benchmark: 0.7888.)
  155. e1
  156. ERROR: absolute error 6.83e-04 greater than 1.00e-06. (Test: -2.414127. Benchmark: -2.413444.)
  157. eh1
  158. ERROR: absolute error 1.13e-01 greater than 1.00e-02. (Test: -10.6199. Benchmark: -10.507.)
  159. eh1
  160. ERROR: absolute error 1.14e-02 greater than 1.00e-02. (Test: -10.5802. Benchmark: -10.5688.)
  161. eh1
  162. ERROR: absolute error 2.17e-01 greater than 1.00e-02. (Test: -10.7973. Benchmark: -10.5804.)
  163. eh1
  164. ERROR: absolute error 6.77e-01 greater than 1.00e-02. (Test: -10.4101. Benchmark: -11.0869.)
  165. eh1
  166. ERROR: absolute error 3.57e-01 greater than 1.00e-02. (Test: -10.752. Benchmark: -10.3947.)
  167. eh1
  168. ERROR: absolute error 3.26e-01 greater than 1.00e-02. (Test: -10.4708. Benchmark: -10.7964.)
  169. eh1
  170. ERROR: absolute error 4.52e-01 greater than 1.00e-02. (Test: -10.6767. Benchmark: -10.2247.)
  171. eh1
  172. ERROR: absolute error 5.41e-01 greater than 1.00e-02. (Test: -10.7772. Benchmark: -10.2366.)
  173. eh1
  174. ERROR: absolute error 4.75e-02 greater than 1.00e-02. (Test: -10.499. Benchmark: -10.4515.)
  175.  
  176. pw_langevin - langevin_smc.in: **FAILED**.
  177. el1
  178. ERROR: absolute error 3.43e-02 greater than 1.00e-02. (Test: 0.7806. Benchmark: 0.8149.)
  179. el1
  180. ERROR: absolute error 1.65e-01 greater than 1.00e-02. (Test: 0.8231. Benchmark: 0.6577.)
  181. el1
  182. ERROR: absolute error 2.61e-01 greater than 1.00e-02. (Test: 0.7582. Benchmark: 0.4977.)
  183. el1
  184. ERROR: absolute error 1.46e-01 greater than 1.00e-02. (Test: 0.7749. Benchmark: 0.6287.)
  185. el1
  186. ERROR: absolute error 2.42e-01 greater than 1.00e-02. (Test: 0.5391. Benchmark: 0.7816.)
  187. el1
  188. ERROR: absolute error 3.94e-02 greater than 1.00e-02. (Test: 0.7623. Benchmark: 0.7229.)
  189. el1
  190. ERROR: absolute error 8.51e-02 greater than 1.00e-02. (Test: 0.7111. Benchmark: 0.7962.)
  191. el1
  192. ERROR: absolute error 1.60e-02 greater than 1.00e-02. (Test: 0.772. Benchmark: 0.788.)
  193. e1
  194. ERROR: absolute error 4.20e-05 greater than 1.00e-06. (Test: -2.414773. Benchmark: -2.414815.)
  195. eh1
  196. ERROR: absolute error 1.13e-01 greater than 1.00e-02. (Test: -10.6199. Benchmark: -10.507.)
  197. eh1
  198. ERROR: absolute error 9.91e-02 greater than 1.00e-02. (Test: -10.4733. Benchmark: -10.3742.)
  199. eh1
  200. ERROR: absolute error 3.02e-02 greater than 1.00e-02. (Test: -10.6672. Benchmark: -10.6974.)
  201. eh1
  202. ERROR: absolute error 4.13e-01 greater than 1.00e-02. (Test: -10.6951. Benchmark: -10.2825.)
  203. eh1
  204. ERROR: absolute error 2.82e-01 greater than 1.00e-02. (Test: -10.6393. Benchmark: -10.3576.)
  205. eh1
  206. ERROR: absolute error 3.09e-01 greater than 1.00e-02. (Test: -10.3068. Benchmark: -10.6154.)
  207. eh1
  208. ERROR: absolute error 1.36e-01 greater than 1.00e-02. (Test: -10.6792. Benchmark: -10.8154.)
  209. eh1
  210. ERROR: absolute error 1.63e-01 greater than 1.00e-02. (Test: -10.4061. Benchmark: -10.5688.)
  211. eh1
  212. ERROR: absolute error 5.23e-02 greater than 1.00e-02. (Test: -10.6473. Benchmark: -10.595.)
  213.  
  214. pw_lattice-ibrav - lattice-ibrav-12-kauto.in: Passed.
  215.  
  216. pw_lattice-ibrav - lattice-ibrav-12.in: Passed.
  217.  
  218. pw_lattice-ibrav - lattice-ibrav-5-kauto.in: Passed.
  219.  
  220. pw_lattice-ibrav - lattice-ibrav-5.in: Passed.
  221.  
  222. pw_lattice-ibrav - lattice-ibrav0-cell_parameters+a.in: Passed.
  223.  
  224. pw_lattice-ibrav - lattice-ibrav0-cell_parameters+celldm.in: Passed.
  225.  
  226. pw_lattice-ibrav - lattice-ibrav0-cell_parameters-ang.in: Passed.
  227.  
  228. pw_lattice-ibrav - lattice-ibrav0-cell_parameters.in: Passed.
  229.  
  230. pw_lattice-ibrav - lattice-ibrav1-kauto.in: Passed.
  231.  
  232. pw_lattice-ibrav - lattice-ibrav1.in: Passed.
  233.  
  234. pw_lattice-ibrav - lattice-ibrav10-kauto.in: Passed.
  235.  
  236. pw_lattice-ibrav - lattice-ibrav10.in: Passed.
  237.  
  238. pw_lattice-ibrav - lattice-ibrav11-kauto.in: Passed.
  239.  
  240. pw_lattice-ibrav - lattice-ibrav11.in: Passed.
  241.  
  242. pw_lattice-ibrav - lattice-ibrav12-kauto.in: Passed.
  243.  
  244. pw_lattice-ibrav - lattice-ibrav12.in: Passed.
  245.  
  246. pw_lattice-ibrav - lattice-ibrav13-kauto.in: Passed.
  247.  
  248. pw_lattice-ibrav - lattice-ibrav13.in: Passed.
  249.  
  250. pw_lattice-ibrav - lattice-ibrav14-kauto.in: Passed.
  251.  
  252. pw_lattice-ibrav - lattice-ibrav14.in: Passed.
  253.  
  254. pw_lattice-ibrav - lattice-ibrav2-kauto.in: Passed.
  255.  
  256. pw_lattice-ibrav - lattice-ibrav2.in: Passed.
  257.  
  258. pw_lattice-ibrav - lattice-ibrav3-kauto.in: Passed.
  259.  
  260. pw_lattice-ibrav - lattice-ibrav3.in: Passed.
  261.  
  262. pw_lattice-ibrav - lattice-ibrav4-kauto.in: Passed.
  263.  
  264. pw_lattice-ibrav - lattice-ibrav4.in: Passed.
  265.  
  266. pw_lattice-ibrav - lattice-ibrav5-kauto.in: Passed.
  267.  
  268. pw_lattice-ibrav - lattice-ibrav5.in: Passed.
  269.  
  270. pw_lattice-ibrav - lattice-ibrav6-kauto.in: Passed.
  271.  
  272. pw_lattice-ibrav - lattice-ibrav6.in: Passed.
  273.  
  274. pw_lattice-ibrav - lattice-ibrav7-kauto.in: Passed.
  275.  
  276. pw_lattice-ibrav - lattice-ibrav7.in: Passed.
  277.  
  278. pw_lattice-ibrav - lattice-ibrav8-kauto.in: Passed.
  279.  
  280. pw_lattice-ibrav - lattice-ibrav8.in: Passed.
  281.  
  282. pw_lattice-ibrav - lattice-ibrav9-kauto.in: Passed.
  283.  
  284. pw_lattice-ibrav - lattice-ibrav9.in: Passed.
  285.  
  286. pw_lattice-ibrav - lattice-wyckoff-sio2.in: **FAILED**.
  287. e1
  288. ERROR: absolute error 6.50e-05 greater than 1.00e-06. (Test: -215.845042. Benchmark: -215.844977.)
  289.  
  290. pw_lda+U - lda+U-noU.in: Passed.
  291.  
  292. pw_lda+U - lda+U-user_ns.in: Passed.
  293.  
  294. pw_lda+U - lda+U.in: Passed.
  295.  
  296. pw_lda+U - lda+U_force.in: Passed.
  297.  
  298. pw_lda+U - lda+U_gamma.in: Passed.
  299.  
  300. pw_lda+U - lda+U_pseudo.in: Passed.
  301.  
  302. pw_lsda - lsda.in: Passed.
  303.  
  304. pw_lsda - lsda-2.in: Passed.
  305.  
  306. pw_lsda - lsda-cg.in: Passed.
  307.  
  308. pw_lsda - lsda-mixing_localTF.in: Passed.
  309.  
  310. pw_lsda - lsda-mixing_ndim.in: Passed.
  311.  
  312. pw_lsda - lsda-mixing_TF.in: Passed.
  313.  
  314. pw_lsda - lsda-nelup+neldw.in: Passed.
  315.  
  316. pw_lsda - lsda-tot_magnetization.in: Passed.
  317.  
  318. pw_md - md-pot_extrap1.in: **FAILED**.
  319. e1
  320. ERROR: absolute error 1.00e-06 greater than 1.00e-06. (Test: -14.447985. Benchmark: -14.447986.)
  321.  
  322. pw_md - md-pot_extrap2.in: Passed.
  323.  
  324. pw_md - md-wfc_extrap1.in: Passed.
  325.  
  326. pw_md - md-wfc_extrap2.in: Passed.
  327.  
  328. pw_md - md.in: Passed.
  329.  
  330. pw_metaGGA - metaGGA.in: **FAILED**.
  331. Different sets of data extracted from benchmark and test.
  332. Data only in test: p1.
  333. e1
  334. ERROR: absolute error 4.00e-06 greater than 1.00e-06. (Test: -51.94931. Benchmark: -51.949306.)
  335.  
  336. pw_metal - metal.in: Passed.
  337.  
  338. pw_metal - metal-2.in: Passed.
  339.  
  340. pw_metal - metal-fermi_dirac.in: Passed.
  341.  
  342. pw_metal - metal-gaussian.in: Passed.
  343.  
  344. pw_metal - metal-tetrahedra-2.in: Passed.
  345.  
  346. pw_metal - metal-tetrahedra.in: Passed.
  347.  
  348. pw_noncolin - noncolin.in: **FAILED**.
  349. p1
  350. ERROR: absolute error 4.50e-01 greater than 1.00e-01. (Test: 193.66. Benchmark: 193.21.)
  351.  
  352. pw_noncolin - noncolin-1.in: Passed.
  353.  
  354. pw_noncolin - noncolin-2.in: Passed.
  355.  
  356. pw_noncolin - noncolin-cg.in: Passed.
  357.  
  358. pw_noncolin - noncolin-constrain_angle.in: Passed.
  359.  
  360. pw_noncolin - noncolin-constrain_atomic.in: **FAILED**.
  361. e1
  362. ERROR: absolute error 2.00e-06 greater than 1.00e-06. (Test: -55.690282. Benchmark: -55.690284.)
  363.  
  364. pw_noncolin - noncolin-constrain_total.in: **FAILED**.
  365. n1
  366. ERROR: absolute error 2.00e+00 greater than 1.50e+00. (Test: 34.0. Benchmark: 32.0.)
  367.  
  368. pw_noncolin - noncolin-hyb.in: **FAILED**.
  369. e1
  370. ERROR: absolute error 3.00e-06 greater than 1.00e-06. (Test: -15.839596. Benchmark: -15.839593.)
  371.  
  372. pw_pawatom - paw-atom.in: **FAILED**.
  373. e1
  374. ERROR: absolute error 3.20e-05 greater than 1.00e-06. (Test: -41.126322. Benchmark: -41.12629.)
  375.  
  376. pw_pawatom - paw-atom_l=2.in: **FAILED**.
  377. e1
  378. ERROR: absolute error 1.71e-04 greater than 1.00e-06. (Test: -212.942013. Benchmark: -212.941842.)
  379.  
  380. pw_pawatom - paw-atom_lda.in: Passed.
  381.  
  382. pw_pawatom - paw-atom_spin.in: **FAILED**.
  383. e1
  384. ERROR: absolute error 3.00e-05 greater than 1.00e-06. (Test: -41.26504. Benchmark: -41.26501.)
  385.  
  386. pw_pawatom - paw-atom_spin_lda.in: **FAILED**.
  387. n1
  388. ERROR: absolute error 2.00e+00 greater than 1.50e+00. (Test: 10.0. Benchmark: 8.0.)
  389.  
  390. pw_pawatom - paw-atom_tqr.in: **FAILED**.
  391. e1
  392. ERROR: absolute error 5.10e-05 greater than 1.00e-06. (Test: -212.941839. Benchmark: -212.94189.)
  393.  
  394. pw_pawatom - paw-bfgs.in: **FAILED**.
  395. e1
  396. ERROR: absolute error 3.20e-05 greater than 1.00e-06. (Test: -43.978329. Benchmark: -43.978297.)
  397.  
  398. pw_pawatom - paw-vcbfgs.in: **FAILED**.
  399. Different sets of data extracted from benchmark and test.
  400. More data in benchmark than in test: ef1.
  401. p1
  402. ERROR: absolute error 2.30e-01 greater than 1.00e-01. (Test: -0.53. Benchmark: -0.3.)
  403. e1
  404. ERROR: absolute error 4.25e-04 greater than 1.00e-06. (Test: -328.232295. Benchmark: -328.23187.)
  405. n1
  406. ERROR: absolute error 2.00e+00 greater than 1.50e+00. (Test: 4.0. Benchmark: 6.0.)
  407.  
  408. pw_pbe - pbe0-si111.in: **FAILED**.
  409. e1
  410. ERROR: absolute error 3.00e-06 greater than 1.00e-06. (Test: -15.904685. Benchmark: -15.904682.)
  411.  
  412. pw_pbe - pbe0-si222.in: **FAILED**.
  413. e1
  414. ERROR: absolute error 4.00e-06 greater than 1.00e-06. (Test: -15.849962. Benchmark: -15.849958.)
  415.  
  416. pw_pbe - pbe0-si444.in: **FAILED**.
  417. e1
  418. ERROR: absolute error 4.00e-06 greater than 1.00e-06. (Test: -15.83809. Benchmark: -15.838086.)
  419.  
  420. pw_pbe - pbeq2d.in: **FAILED**.
  421. e1
  422. ERROR: absolute error 3.00e-06 greater than 1.00e-06. (Test: -87.809263. Benchmark: -87.80926.)
  423.  
  424. pw_plugins - plugin-pw2casino_1.in: Passed.
  425.  
  426. pw_plugins - plugin-pw2casino_2.in: Passed.
  427.  
  428. pw_relax - relax-damped.in: Passed.
  429.  
  430. pw_relax - relax-el.in: Passed.
  431.  
  432. pw_relax - relax-extfor.in: Passed.
  433.  
  434. pw_relax - relax.in: Passed.
  435.  
  436. pw_relax - relax2-bfgs_ndim3.in: **FAILED**.
  437. e1
  438. ERROR: absolute error 3.00e-06 greater than 1.00e-06. (Test: -29.223285. Benchmark: -29.223288.)
  439.  
  440. pw_relax - relax2.in: Passed.
  441.  
  442. pw_scf - scf.in: Passed.
  443.  
  444. pw_scf - scf-1.in: Unknown.
  445.  
  446. pw_scf - scf-2.in: Passed.
  447.  
  448. pw_scf - scf-allfrac.in: Passed.
  449.  
  450. pw_scf - scf-cg.in: Passed.
  451.  
  452. pw_scf - scf-disk_io.in: Passed.
  453.  
  454. pw_scf - scf-disk_io-1.in: Unknown.
  455.  
  456. pw_scf - scf-disk_io-2.in: Passed.
  457.  
  458. pw_scf - scf-gamma.in: Passed.
  459.  
  460. pw_scf - scf-k0.in: Passed.
  461.  
  462. pw_scf - scf-kauto.in: Passed.
  463.  
  464. pw_scf - scf-kcrys.in: Passed.
  465.  
  466. pw_scf - scf-mixing_TF.in: Passed.
  467.  
  468. pw_scf - scf-mixing_beta.in: Passed.
  469.  
  470. pw_scf - scf-mixing_localTF.in: Passed.
  471.  
  472. pw_scf - scf-mixing_ndim.in: Passed.
  473.  
  474. pw_scf - scf-ncpp.in: Passed.
  475.  
  476. pw_scf - scf-nofrac.in: Passed.
  477.  
  478. pw_scf - scf-occ.in: Passed.
  479.  
  480. pw_scf - scf-wf_collect.in: Passed.
  481.  
  482. pw_spinorbit - spinorbit.in: Passed.
  483.  
  484. pw_spinorbit - spinorbit-1.in: Passed.
  485.  
  486. pw_spinorbit - spinorbit-3.in: Passed.
  487.  
  488. pw_uspp - uspp.in: Passed.
  489.  
  490. pw_uspp - uspp-2.in: Passed.
  491.  
  492. pw_uspp - uspp-cg.in: Passed.
  493.  
  494. pw_uspp - uspp-hyb-g.in: **FAILED**.
  495. e1
  496. ERROR: absolute error 4.50e-05 greater than 1.00e-06. (Test: -43.155834. Benchmark: -43.155789.)
  497.  
  498. pw_uspp - uspp-hyb-k.in: **FAILED**.
  499. e1
  500. ERROR: absolute error 5.00e-06 greater than 1.00e-06. (Test: -22.685761. Benchmark: -22.685756.)
  501.  
  502. pw_uspp - uspp-mixing_TF.in: Passed.
  503.  
  504. pw_uspp - uspp-mixing_localTF.in: Passed.
  505.  
  506. pw_uspp - uspp-mixing_ndim.in: Passed.
  507.  
  508. pw_uspp - uspp-singlegrid.in: Passed.
  509.  
  510. pw_uspp - uspp1-coulomb.in: **FAILED**.
  511. e1
  512. ERROR: absolute error 1.10e-05 greater than 1.00e-06. (Test: -34.362063. Benchmark: -34.362052.)
  513.  
  514. pw_uspp - uspp1.in: **FAILED**.
  515. e1
  516. ERROR: absolute error 1.10e-05 greater than 1.00e-06. (Test: -34.394155. Benchmark: -34.394144.)
  517.  
  518. pw_uspp - uspp2.in: **FAILED**.
  519. p1
  520. ERROR: absolute error 1.20e-01 greater than 1.00e-01. (Test: -30.8. Benchmark: -30.68.)
  521.  
  522. pw_vc-relax - vc-md1.in: Passed.
  523.  
  524. pw_vc-relax - vc-md2.in: **FAILED**.
  525. e1
  526. ERROR: absolute error 2.00e-06 greater than 1.00e-06. (Test: -25.302558. Benchmark: -25.302556.)
  527.  
  528. pw_vc-relax - vc-relax1.in: Passed.
  529.  
  530. pw_vc-relax - vc-relax2.in: Passed.
  531.  
  532. pw_vc-relax - vc-relax3.in: Passed.
  533.  
  534. pw_vc-relax - vc-relax4.in: **FAILED**.
  535. e1
  536. ERROR: absolute error 1.00e-06 greater than 1.00e-06. (Test: -25.397855. Benchmark: -25.397854.)
  537.  
  538. pw_vdw - vdw-d.in: **FAILED**.
  539. Different sets of data extracted from benchmark and test.
  540. Data only in benchmark: f1, p1, e1, n1, ef1.
  541.  
  542. pw_vdw - vdw-ts.in: **FAILED**.
  543. e1
  544. ERROR: absolute error 1.50e-05 greater than 1.00e-06. (Test: -44.618148. Benchmark: -44.618133.)
  545.  
  546. pw_vdw - vdw1.in: **FAILED**.
  547. Different sets of data extracted from benchmark and test.
  548. Data only in benchmark: f1, p1, e1, n1, ef1.
  549.  
  550. pw_vdw - vdw2.in: **FAILED**.
  551. Different sets of data extracted from benchmark and test.
  552. Data only in benchmark: f1, p1, e1, n1, ef1.
  553.  
  554. pw_vdw - vdw3.in: Passed.
  555.  
  556. pw_vdw - vdw4.in: Passed.
  557.  
  558. pw_vdw - vdw5.in: **FAILED**.
  559. Different sets of data extracted from benchmark and test.
  560. Data only in benchmark: f1, p1, e1, n1, ef1.
  561.  
  562. pw_vdw - vdw6.in: **FAILED**.
  563. Different sets of data extracted from benchmark and test.
  564. Data only in benchmark: f1, p1, e1, n1, ef1.
  565.  
  566. pw_xdm - xdm.in: **FAILED**.
  567. e1
  568. ERROR: absolute error 7.80e-05 greater than 1.00e-06. (Test: -70.785164. Benchmark: -70.785086.)
  569.  
  570. All done. ERROR: only 120 out of 181 tests passed (2 unknown).
  571. Failed tests in:
  572. /usr/local/qe/6.2.1/test-suite/pw_atom/
  573. /usr/local/qe/6.2.1/test-suite/pw_b3lyp/
  574. /usr/local/qe/6.2.1/test-suite/pw_berry/
  575. /usr/local/qe/6.2.1/test-suite/pw_cluster/
  576. /usr/local/qe/6.2.1/test-suite/pw_dft/
  577. /usr/local/qe/6.2.1/test-suite/pw_electric/
  578. /usr/local/qe/6.2.1/test-suite/pw_gau-pbe/
  579. /usr/local/qe/6.2.1/test-suite/pw_hse/
  580. /usr/local/qe/6.2.1/test-suite/pw_langevin/
  581. /usr/local/qe/6.2.1/test-suite/pw_lattice-ibrav/
  582. /usr/local/qe/6.2.1/test-suite/pw_md/
  583. /usr/local/qe/6.2.1/test-suite/pw_metaGGA/
  584. /usr/local/qe/6.2.1/test-suite/pw_noncolin/
  585. /usr/local/qe/6.2.1/test-suite/pw_pawatom/
  586. /usr/local/qe/6.2.1/test-suite/pw_pbe/
  587. /usr/local/qe/6.2.1/test-suite/pw_relax/
  588. /usr/local/qe/6.2.1/test-suite/pw_uspp/
  589. /usr/local/qe/6.2.1/test-suite/pw_vc-relax/
  590. /usr/local/qe/6.2.1/test-suite/pw_vdw/
  591. /usr/local/qe/6.2.1/test-suite/pw_xdm/
  592. make: *** [run-tests-pw-parallel] Error 1
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