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  1. pw_atom - atom-pbe.in: **FAILED**.
  2. n1
  3. ERROR: absolute error 2.00e+00 greater than 1.50e+00. (Test: 5.0. Benchmark: 7.0.)
  4.  
  5.  
  6. pw_atom - atom-sigmapbe.in: **FAILED**.
  7. n1
  8. ERROR: absolute error 4.00e+00 greater than 1.50e+00. (Test: 15.0. Benchmark: 11.0.)
  9.  
  10.  
  11. pw_b3lyp - b3lyp-O.in: **FAILED**.
  12. e1
  13. ERROR: absolute error 3.70e-05 greater than 1.00e-06. (Test: -31.665293. Benchmark: -31.66533.)
  14.  
  15.  
  16. pw_dft - dft8.in: **FAILED**.
  17. e1
  18. ERROR: absolute error 1.00e-06 greater than 1.00e-06. (Test: -15.653555. Benchmark: -15.653554.)
  19.  
  20.  
  21. pw_langevin - langevin.in: **FAILED**.
  22. el1
  23. ERROR: absolute error 5.21e-02 greater than 1.00e-02. (Test: 0.7628. Benchmark: 0.8149.)
  24. el1
  25. ERROR: absolute error 1.04e-02 greater than 1.00e-02. (Test: 0.7855. Benchmark: 0.7959.)
  26. el1
  27. ERROR: absolute error 2.95e-02 greater than 1.00e-02. (Test: 0.7629. Benchmark: 0.7924.)
  28. el1
  29. ERROR: absolute error 8.92e-02 greater than 1.00e-02. (Test: 0.7354. Benchmark: 0.6462.)
  30. el1
  31. ERROR: absolute error 3.95e-02 greater than 1.00e-02. (Test: 0.7338. Benchmark: 0.6943.)
  32. el1
  33. ERROR: absolute error 5.16e-02 greater than 1.00e-02. (Test: 0.7795. Benchmark: 0.7279.)
  34. el1
  35. ERROR: absolute error 3.84e-01 greater than 1.00e-02. (Test: 0.7775. Benchmark: 0.3932.)
  36. el1
  37. ERROR: absolute error 3.56e-01 greater than 1.00e-02. (Test: 0.7699. Benchmark: 0.4142.)
  38. el1
  39. ERROR: absolute error 3.93e-02 greater than 1.00e-02. (Test: 0.7495. Benchmark: 0.7888.)
  40. e1
  41. ERROR: absolute error 7.13e-04 greater than 1.00e-06. (Test: -2.414157. Benchmark: -2.413444.)
  42. eh1
  43. ERROR: absolute error 1.72e-01 greater than 1.00e-02. (Test: -10.6793. Benchmark: -10.507.)
  44. eh1
  45. ERROR: absolute error 3.52e-02 greater than 1.00e-02. (Test: -10.604. Benchmark: -10.5688.)
  46. eh1
  47. ERROR: absolute error 9.85e-02 greater than 1.00e-02. (Test: -10.6789. Benchmark: -10.5804.)
  48. eh1
  49. ERROR: absolute error 3.14e-01 greater than 1.00e-02. (Test: -10.7728. Benchmark: -11.0869.)
  50. eh1
  51. ERROR: absolute error 3.84e-01 greater than 1.00e-02. (Test: -10.7792. Benchmark: -10.3947.)
  52. eh1
  53. ERROR: absolute error 1.72e-01 greater than 1.00e-02. (Test: -10.6241. Benchmark: -10.7964.)
  54. eh1
  55. ERROR: absolute error 4.06e-01 greater than 1.00e-02. (Test: -10.6304. Benchmark: -10.2247.)
  56. eh1
  57. ERROR: absolute error 4.19e-01 greater than 1.00e-02. (Test: -10.6557. Benchmark: -10.2366.)
  58. eh1
  59. ERROR: absolute error 2.73e-01 greater than 1.00e-02. (Test: -10.7245. Benchmark: -10.4515.)
  60.  
  61.  
  62. pw_langevin - langevin_smc.in: **FAILED**.
  63. el1
  64. ERROR: absolute error 5.21e-02 greater than 1.00e-02. (Test: 0.7628. Benchmark: 0.8149.)
  65. el1
  66. ERROR: absolute error 2.81e-02 greater than 1.00e-02. (Test: 0.6296. Benchmark: 0.6577.)
  67. el1
  68. ERROR: absolute error 5.01e-02 greater than 1.00e-02. (Test: 0.8071. Benchmark: 0.757.)
  69. el1
  70. ERROR: absolute error 1.89e-01 greater than 1.00e-02. (Test: 0.6871. Benchmark: 0.4977.)
  71. el1
  72. ERROR: absolute error 1.45e-01 greater than 1.00e-02. (Test: 0.7734. Benchmark: 0.6287.)
  73. el1
  74. ERROR: absolute error 1.96e-02 greater than 1.00e-02. (Test: 0.762. Benchmark: 0.7816.)
  75. el1
  76. ERROR: absolute error 5.69e-02 greater than 1.00e-02. (Test: 0.7798. Benchmark: 0.7229.)
  77. el1
  78. ERROR: absolute error 1.45e-01 greater than 1.00e-02. (Test: 0.6516. Benchmark: 0.7962.)
  79. el1
  80. ERROR: absolute error 3.92e-02 greater than 1.00e-02. (Test: 0.7488. Benchmark: 0.788.)
  81. e1
  82. ERROR: absolute error 6.76e-04 greater than 1.00e-06. (Test: -2.414139. Benchmark: -2.414815.)
  83. eh1
  84. ERROR: absolute error 1.72e-01 greater than 1.00e-02. (Test: -10.6793. Benchmark: -10.507.)
  85. eh1
  86. ERROR: absolute error 1.58e-02 greater than 1.00e-02. (Test: -10.3584. Benchmark: -10.3742.)
  87. eh1
  88. ERROR: absolute error 1.66e-01 greater than 1.00e-02. (Test: -10.5316. Benchmark: -10.6974.)
  89. eh1
  90. ERROR: absolute error 6.57e-01 greater than 1.00e-02. (Test: -10.9399. Benchmark: -10.2825.)
  91. eh1
  92. ERROR: absolute error 2.87e-01 greater than 1.00e-02. (Test: -10.6448. Benchmark: -10.3576.)
  93. eh1
  94. ERROR: absolute error 6.69e-02 greater than 1.00e-02. (Test: -10.6823. Benchmark: -10.6154.)
  95. eh1
  96. ERROR: absolute error 1.93e-01 greater than 1.00e-02. (Test: -10.6229. Benchmark: -10.8154.)
  97. eh1
  98. ERROR: absolute error 1.98e-01 greater than 1.00e-02. (Test: -10.371. Benchmark: -10.5688.)
  99. eh1
  100. ERROR: absolute error 1.30e-01 greater than 1.00e-02. (Test: -10.725. Benchmark: -10.595.)
  101.  
  102.  
  103. pw_lda+U - lda+U-noU.in: **FAILED**.
  104. n1
  105. ERROR: absolute error 2.00e+00 greater than 1.50e+00. (Test: 11.0. Benchmark: 9.0.)
  106.  
  107.  
  108. pw_noncolin - noncolin.in: **FAILED**.
  109. p1
  110. ERROR: absolute error 3.80e-01 greater than 1.00e-01. (Test: 193.59. Benchmark: 193.21.)
  111.  
  112.  
  113. pw_noncolin - noncolin-constrain_atomic.in: **FAILED**.
  114. e1
  115. ERROR: absolute error 7.00e-06 greater than 1.00e-06. (Test: -55.690291. Benchmark: -55.690284.)
  116.  
  117.  
  118. pw_noncolin - noncolin-constrain_total.in: **FAILED**.
  119. n1
  120. ERROR: absolute error 4.00e+00 greater than 1.50e+00. (Test: 36.0. Benchmark: 32.0.)
  121.  
  122.  
  123. pw_relax - relax2-bfgs_ndim3.in: **FAILED**.
  124. e1
  125. ERROR: absolute error 1.00e-06 greater than 1.00e-06. (Test: -29.223287. Benchmark: -29.223288.)
  126.  
  127.  
  128. pw_vdw - vdw-d.in: **FAILED**.
  129. p1
  130. ERROR: absolute error 2.80e-01 greater than 1.00e-01. (Test: -382.45. Benchmark: -382.73.)
  131.  
  132.  
  133. pw_vdw - vdw1.in: **FAILED**.
  134. p1
  135. ERROR: absolute error 2.20e-01 greater than 1.00e-01. (Test: -377.03. Benchmark: -376.81.)
  136.  
  137.  
  138. pw_vdw - vdw2.in: **FAILED**.
  139. p1
  140. ERROR: absolute error 8.00e-01 greater than 1.00e-01. (Test: -378.14. Benchmark: -378.94.)
  141.  
  142.  
  143. pw_vdw - vdw5.in: **FAILED**.
  144. p1
  145. ERROR: absolute error 3.90e-01 greater than 1.00e-01. (Test: -379.88. Benchmark: -380.27.)
  146.  
  147.  
  148. pw_vdw - vdw6.in: **FAILED**.
  149. p1
  150. ERROR: absolute error 1.90e-01 greater than 1.00e-01. (Test: -358.84. Benchmark: -358.65.)
  151.  
  152.  
  153. pw_xdm - xdm.in: **FAILED**.
  154. e1
  155. ERROR: absolute error 2.00e-06 greater than 1.00e-06. (Test: -70.785084. Benchmark: -70.785086.)
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