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  1. [mijukuis@taito-login4 scipy_wo_scalapack]$ diff -y Cu111_scipy.txt ../dense_scalapack/Cu111_None.txt
  2.  
  3. ___ ___ ___ _ _ _ ___ ___ ___ _ _ _
  4. | | |_ | | | | | | |_ | | | |
  5. | | | | | . | | | | | | | | | . | | | |
  6. |__ | _|___|_____| 1.5.2b1 |__ | _|___|_____| 1.5.2b1
  7. |___|_| |___|_|
  8.  
  9. User: mijukuis@c579 User: mijukuis@c579
  10. Date: Fri Apr 26 16:07:47 2019 | Date: Fri Apr 26 13:29:45 2019
  11. Arch: x86_64 Arch: x86_64
  12. Pid: 19638 | Pid: 23223
  13. Python: 3.5.3 Python: 3.5.3
  14. gpaw: /homeappl/home/mijukuis/appl_taito/gpaw_dev4/gpaw (d6 gpaw: /homeappl/home/mijukuis/appl_taito/gpaw_dev4/gpaw (d6
  15. _gpaw: /homeappl/home/mijukuis/appl_taito/gpaw_dev4/build/bi _gpaw: /homeappl/home/mijukuis/appl_taito/gpaw_dev4/build/bi
  16. gpaw-python (d61cc94ced) gpaw-python (d61cc94ced)
  17. ase: /homeappl/home/mijukuis/appl_taito/ase_dev/ase (versi ase: /homeappl/home/mijukuis/appl_taito/ase_dev/ase (versi
  18. numpy: /appl/opt/python/3.5.3-gnu540/lib/python3.5/site-pack numpy: /appl/opt/python/3.5.3-gnu540/lib/python3.5/site-pack
  19. scipy: /appl/opt/python/3.5.3-gnu540/lib/python3.5/site-pack scipy: /appl/opt/python/3.5.3-gnu540/lib/python3.5/site-pack
  20. libxc: 4.0.3 libxc: 4.0.3
  21. units: Angstrom and eV units: Angstrom and eV
  22. cores: 4 cores: 4
  23. DEBUG MODE DEBUG MODE
  24.  
  25. Input parameters: Input parameters:
  26. basis: dzp basis: dzp
  27. gpts: [ 32 32 192] gpts: [ 32 32 192]
  28. kpts: {gamma: True, kpts: {gamma: True,
  29. size: (3, 3, 1)} size: (3, 3, 1)}
  30. mode: {atomic_correction: scipy, | mode: {atomic_correction: None,
  31. name: lcao} name: lcao}
  32. symmetry: {point_group: False} symmetry: {point_group: False}
  33. xc: PBE xc: PBE
  34.  
  35. System changes: positions, numbers, cell, pbc, initial_charge System changes: positions, numbers, cell, pbc, initial_charge
  36.  
  37. Initialize ... Initialize ...
  38.  
  39. Cu-setup: Cu-setup:
  40. name: Copper name: Copper
  41. id: f1c4d45d90492f1bbfdcb091e8418fdf id: f1c4d45d90492f1bbfdcb091e8418fdf
  42. Z: 29 Z: 29
  43. valence: 11 valence: 11
  44. core: 18 core: 18
  45. charge: 0.0 charge: 0.0
  46. file: /homeappl/home/mijukuis/appl_taito/gpaw-setups-0.9.20 file: /homeappl/home/mijukuis/appl_taito/gpaw-setups-0.9.20
  47. cutoffs: 1.06(comp), 2.06(filt), 2.43(core), lmax=2 cutoffs: 1.06(comp), 2.06(filt), 2.43(core), lmax=2
  48. valence states: valence states:
  49. energy radius energy radius
  50. 4s(1.00) -4.609 1.164 4s(1.00) -4.609 1.164
  51. 4p(0.00) -0.698 1.164 4p(0.00) -0.698 1.164
  52. 3d(10.00) -5.039 1.058 3d(10.00) -5.039 1.058
  53. *s 22.603 1.164 *s 22.603 1.164
  54. *p 26.513 1.164 *p 26.513 1.164
  55. *d 22.172 1.058 *d 22.172 1.058
  56.  
  57. LCAO basis set for Cu: LCAO basis set for Cu:
  58. Name: dzp Name: dzp
  59. File: /homeappl/home/mijukuis/appl_taito/gpaw-setups-0.9. File: /homeappl/home/mijukuis/appl_taito/gpaw-setups-0.9.
  60. Number of radial functions: 5 Number of radial functions: 5
  61. Number of spherical harmonics: 15 Number of spherical harmonics: 15
  62. l=0, rc=8.9688 Bohr: 4s-sz confined orbital l=0, rc=8.9688 Bohr: 4s-sz confined orbital
  63. l=2, rc=5.1719 Bohr: 3d-sz confined orbital l=2, rc=5.1719 Bohr: 3d-sz confined orbital
  64. l=0, rc=5.3281 Bohr: 4s-dz split-valence wave l=0, rc=5.3281 Bohr: 4s-dz split-valence wave
  65. l=2, rc=3.1406 Bohr: 3d-dz split-valence wave l=2, rc=3.1406 Bohr: 3d-dz split-valence wave
  66. l=1, rc=8.9688 Bohr: p-type Gaussian polarization l=1, rc=8.9688 Bohr: p-type Gaussian polarization
  67.  
  68. Reference energy: -2025965.332850 Reference energy: -2025965.332850
  69.  
  70. Spin-paired calculation Spin-paired calculation
  71.  
  72. Occupation numbers: Occupation numbers:
  73. Fermi-Dirac: width=0.1000 eV Fermi-Dirac: width=0.1000 eV
  74.  
  75. Convergence criteria: Convergence criteria:
  76. Maximum total energy change: 0.0005 eV / electron Maximum total energy change: 0.0005 eV / electron
  77. Maximum integral of absolute density change: 0.0001 electro Maximum integral of absolute density change: 0.0001 electro
  78. Maximum integral of absolute eigenstate change: 4e-08 eV^2 Maximum integral of absolute eigenstate change: 4e-08 eV^2
  79. Maximum number of iterations: 333 Maximum number of iterations: 333
  80.  
  81. Symmetries present (total): 1 Symmetries present (total): 1
  82.  
  83. ( 1 0 0) ( 1 0 0)
  84. ( 0 1 0) ( 0 1 0)
  85. ( 0 0 1) ( 0 0 1)
  86.  
  87. 9 k-points: 3 x 3 x 1 Monkhorst-Pack grid 9 k-points: 3 x 3 x 1 Monkhorst-Pack grid
  88. 5 k-points in the irreducible part of the Brillouin zone 5 k-points in the irreducible part of the Brillouin zone
  89. k-points in crystal coordinates weights k-points in crystal coordinates weights
  90. 0: 0.00000000 0.00000000 0.00000000 1/9 0: 0.00000000 0.00000000 0.00000000 1/9
  91. 1: 0.00000000 0.33333333 0.00000000 2/9 1: 0.00000000 0.33333333 0.00000000 2/9
  92. 2: 0.33333333 -0.33333333 0.00000000 2/9 2: 0.33333333 -0.33333333 0.00000000 2/9
  93. 3: 0.33333333 0.00000000 0.00000000 2/9 3: 0.33333333 0.00000000 0.00000000 2/9
  94. 4: 0.33333333 0.33333333 0.00000000 2/9 4: 0.33333333 0.33333333 0.00000000 2/9
  95.  
  96. Wave functions: LCAO Wave functions: LCAO
  97. Diagonalizer: Serial LAPACK | Diagonalizer: BLACS / ScaLAPACK, 2 x 2 grid with 16 x 16 bl
  98. Atomic Correction: distributed and sparse using scipy Atomic Correction: distributed and sparse using scipy
  99. Datatype: complex Datatype: complex
  100.  
  101.  
  102. Eigensolver Eigensolver
  103. LCAO using direct dense diagonalizer LCAO using direct dense diagonalizer
  104.  
  105. Densities: Densities:
  106. Coarse grid: 32*32*192 grid Coarse grid: 32*32*192 grid
  107. Fine grid: 64*64*384 grid Fine grid: 64*64*384 grid
  108. Total Charge: 0.000000 Total Charge: 0.000000
  109.  
  110. Density mixing: Density mixing:
  111. Method: separate Method: separate
  112. Backend: pulay Backend: pulay
  113. Linear mixing parameter: 0.05 Linear mixing parameter: 0.05
  114. Mixing with 5 old densities Mixing with 5 old densities
  115. Damping of long wave oscillations: 50 Damping of long wave oscillations: 50
  116.  
  117. Hamiltonian: Hamiltonian:
  118. XC and Coulomb potentials evaluated on a 64*64*384 grid XC and Coulomb potentials evaluated on a 64*64*384 grid
  119. Using the PBE Exchange-Correlation functional Using the PBE Exchange-Correlation functional
  120. Interpolation: tri-quintic (5. degree polynomial) Interpolation: tri-quintic (5. degree polynomial)
  121. Poisson solver: FastPoissonSolver using Poisson solver: FastPoissonSolver using
  122. 8*3+1=25 point O(h^6) finite-difference Laplacian stencil 8*3+1=25 point O(h^6) finite-difference Laplacian stencil
  123. FFT axes: [0, 1]; FFT axes: [0, 1];
  124. FST axes: [2]. FST axes: [2].
  125.  
  126.  
  127. XC parameters: PBE with 2 nearest neighbor stencil XC parameters: PBE with 2 nearest neighbor stencil
  128.  
  129. Memory estimate: Memory estimate:
  130. Process memory now: 250.18 MiB | Process memory now: 122.38 MiB
  131. Calculator: 334.94 MiB | Calculator: 109.24 MiB
  132. Density: 185.53 MiB | Density: 46.24 MiB
  133. Arrays: 38.89 MiB | Arrays: 9.64 MiB
  134. Localized functions: 131.72 MiB | Localized functions: 32.93 MiB
  135. Mixer: 14.92 MiB | Mixer: 3.67 MiB
  136. Hamiltonian: 35.35 MiB | Hamiltonian: 8.79 MiB
  137. Arrays: 25.43 MiB | Arrays: 6.30 MiB
  138. XC: 0.00 MiB XC: 0.00 MiB
  139. Poisson: 0.00 MiB Poisson: 0.00 MiB
  140. vbar: 9.92 MiB | vbar: 2.48 MiB
  141. Wavefunctions: 114.06 MiB | Wavefunctions: 54.21 MiB
  142. C [qnM]: 3.11 MiB | C [qnM]: 15.50 MiB
  143. S, T [2 x qmm]: 27.81 MiB | S, T [2 x qmm]: 17.54 MiB
  144. P [aqMi]: 1.04 MiB | P [aqMi]: 0.65 MiB
  145. BasisFunctions: 82.10 MiB | BasisFunctions: 20.53 MiB
  146. Eigensolver: 0.00 MiB Eigensolver: 0.00 MiB
  147.  
  148. Total number of cores used: 4 Total number of cores used: 4
  149. Parallelization over k-points: 2 | Domain decomposition: 1 x 1 x 4
  150. Parallelization over states: 2 <
  151.  
  152. Number of atoms: 45 Number of atoms: 45
  153. Number of atomic orbitals: 675 Number of atomic orbitals: 675
  154. Number of bands in calculation: 301 Number of bands in calculation: 301
  155. Bands to converge: occupied states only Bands to converge: occupied states only
  156. Number of valence electrons: 495 Number of valence electrons: 495
  157.  
  158. ... initialized ... initialized
  159.  
  160. Initializing position-dependent things. Initializing position-dependent things.
  161.  
  162. Density initialized from atomic densities Density initialized from atomic densities
  163.  
  164.  
  165.  
  166.  
  167.  
  168. Cu Cu Cu Cu Cu Cu
  169. Cu CCu CCu Cu Cu CCu CCu Cu
  170. Cu Cu Cu Cu Cu Cu
  171. Cu Cu Cu Cu Cu Cu
  172. Cu Cu CCu Cu Cu Cu Cu CCu Cu Cu
  173. Cu Cu Cu Cu Cu Cu
  174.  
  175. Cu CCu CCu Cu Cu CCu CCu Cu
  176. Cu Cu Cu Cu Cu Cu
  177. Cu Cu Cu Cu Cu Cu
  178. Cu Cu CCu Cu Cu Cu CCu Cu
  179. Cu Cu Cu Cu Cu Cu
  180.  
  181.  
  182.  
  183.  
  184.  
  185.  
  186. Positions: Positions:
  187. 0 Cu 0.000000 1.485616 15.000000 ( 0.0000, 0. 0 Cu 0.000000 1.485616 15.000000 ( 0.0000, 0.
  188. 1 Cu 2.573162 1.485616 15.000000 ( 0.0000, 0. 1 Cu 2.573162 1.485616 15.000000 ( 0.0000, 0.
  189. 2 Cu 5.146323 1.485616 15.000000 ( 0.0000, 0. 2 Cu 5.146323 1.485616 15.000000 ( 0.0000, 0.
  190. 3 Cu 1.286581 3.714039 15.000000 ( 0.0000, 0. 3 Cu 1.286581 3.714039 15.000000 ( 0.0000, 0.
  191. 4 Cu 3.859742 3.714039 15.000000 ( 0.0000, 0. 4 Cu 3.859742 3.714039 15.000000 ( 0.0000, 0.
  192. 5 Cu 6.432904 3.714039 15.000000 ( 0.0000, 0. 5 Cu 6.432904 3.714039 15.000000 ( 0.0000, 0.
  193. 6 Cu 2.573162 5.942462 15.000000 ( 0.0000, 0. 6 Cu 2.573162 5.942462 15.000000 ( 0.0000, 0.
  194. 7 Cu 5.146323 5.942462 15.000000 ( 0.0000, 0. 7 Cu 5.146323 5.942462 15.000000 ( 0.0000, 0.
  195. 8 Cu 7.719485 5.942462 15.000000 ( 0.0000, 0. 8 Cu 7.719485 5.942462 15.000000 ( 0.0000, 0.
  196. 9 Cu 0.000000 0.000000 17.100978 ( 0.0000, 0. 9 Cu 0.000000 0.000000 17.100978 ( 0.0000, 0.
  197. 10 Cu 2.573162 0.000000 17.100978 ( 0.0000, 0. 10 Cu 2.573162 0.000000 17.100978 ( 0.0000, 0.
  198. 11 Cu 5.146323 0.000000 17.100978 ( 0.0000, 0. 11 Cu 5.146323 0.000000 17.100978 ( 0.0000, 0.
  199. 12 Cu 1.286581 2.228423 17.100978 ( 0.0000, 0. 12 Cu 1.286581 2.228423 17.100978 ( 0.0000, 0.
  200. 13 Cu 3.859742 2.228423 17.100978 ( 0.0000, 0. 13 Cu 3.859742 2.228423 17.100978 ( 0.0000, 0.
  201. 14 Cu 6.432904 2.228423 17.100978 ( 0.0000, 0. 14 Cu 6.432904 2.228423 17.100978 ( 0.0000, 0.
  202. 15 Cu 2.573162 4.456847 17.100978 ( 0.0000, 0. 15 Cu 2.573162 4.456847 17.100978 ( 0.0000, 0.
  203. 16 Cu 5.146323 4.456847 17.100978 ( 0.0000, 0. 16 Cu 5.146323 4.456847 17.100978 ( 0.0000, 0.
  204. 17 Cu 7.719485 4.456847 17.100978 ( 0.0000, 0. 17 Cu 7.719485 4.456847 17.100978 ( 0.0000, 0.
  205. 18 Cu 1.286581 0.742808 19.201955 ( 0.0000, 0. 18 Cu 1.286581 0.742808 19.201955 ( 0.0000, 0.
  206. 19 Cu 3.859742 0.742808 19.201955 ( 0.0000, 0. 19 Cu 3.859742 0.742808 19.201955 ( 0.0000, 0.
  207. 20 Cu 6.432904 0.742808 19.201955 ( 0.0000, 0. 20 Cu 6.432904 0.742808 19.201955 ( 0.0000, 0.
  208. 21 Cu 2.573162 2.971231 19.201955 ( 0.0000, 0. 21 Cu 2.573162 2.971231 19.201955 ( 0.0000, 0.
  209. 22 Cu 5.146323 2.971231 19.201955 ( 0.0000, 0. 22 Cu 5.146323 2.971231 19.201955 ( 0.0000, 0.
  210. 23 Cu 7.719485 2.971231 19.201955 ( 0.0000, 0. 23 Cu 7.719485 2.971231 19.201955 ( 0.0000, 0.
  211. 24 Cu 3.859742 5.199654 19.201955 ( 0.0000, 0. 24 Cu 3.859742 5.199654 19.201955 ( 0.0000, 0.
  212. 25 Cu 6.432904 5.199654 19.201955 ( 0.0000, 0. 25 Cu 6.432904 5.199654 19.201955 ( 0.0000, 0.
  213. 26 Cu 9.006066 5.199654 19.201955 ( 0.0000, 0. 26 Cu 9.006066 5.199654 19.201955 ( 0.0000, 0.
  214. 27 Cu 0.000000 1.485616 21.302933 ( 0.0000, 0. 27 Cu 0.000000 1.485616 21.302933 ( 0.0000, 0.
  215. 28 Cu 2.573162 1.485616 21.302933 ( 0.0000, 0. 28 Cu 2.573162 1.485616 21.302933 ( 0.0000, 0.
  216. 29 Cu 5.146323 1.485616 21.302933 ( 0.0000, 0. 29 Cu 5.146323 1.485616 21.302933 ( 0.0000, 0.
  217. 30 Cu 1.286581 3.714039 21.302933 ( 0.0000, 0. 30 Cu 1.286581 3.714039 21.302933 ( 0.0000, 0.
  218. 31 Cu 3.859742 3.714039 21.302933 ( 0.0000, 0. 31 Cu 3.859742 3.714039 21.302933 ( 0.0000, 0.
  219. 32 Cu 6.432904 3.714039 21.302933 ( 0.0000, 0. 32 Cu 6.432904 3.714039 21.302933 ( 0.0000, 0.
  220. 33 Cu 2.573162 5.942462 21.302933 ( 0.0000, 0. 33 Cu 2.573162 5.942462 21.302933 ( 0.0000, 0.
  221. 34 Cu 5.146323 5.942462 21.302933 ( 0.0000, 0. 34 Cu 5.146323 5.942462 21.302933 ( 0.0000, 0.
  222. 35 Cu 7.719485 5.942462 21.302933 ( 0.0000, 0. 35 Cu 7.719485 5.942462 21.302933 ( 0.0000, 0.
  223. 36 Cu 0.000000 0.000000 23.403911 ( 0.0000, 0. 36 Cu 0.000000 0.000000 23.403911 ( 0.0000, 0.
  224. 37 Cu 2.573162 0.000000 23.403911 ( 0.0000, 0. 37 Cu 2.573162 0.000000 23.403911 ( 0.0000, 0.
  225. 38 Cu 5.146323 0.000000 23.403911 ( 0.0000, 0. 38 Cu 5.146323 0.000000 23.403911 ( 0.0000, 0.
  226. 39 Cu 1.286581 2.228423 23.403911 ( 0.0000, 0. 39 Cu 1.286581 2.228423 23.403911 ( 0.0000, 0.
  227. 40 Cu 3.859742 2.228423 23.403911 ( 0.0000, 0. 40 Cu 3.859742 2.228423 23.403911 ( 0.0000, 0.
  228. 41 Cu 6.432904 2.228423 23.403911 ( 0.0000, 0. 41 Cu 6.432904 2.228423 23.403911 ( 0.0000, 0.
  229. 42 Cu 2.573162 4.456847 23.403911 ( 0.0000, 0. 42 Cu 2.573162 4.456847 23.403911 ( 0.0000, 0.
  230. 43 Cu 5.146323 4.456847 23.403911 ( 0.0000, 0. 43 Cu 5.146323 4.456847 23.403911 ( 0.0000, 0.
  231. 44 Cu 7.719485 4.456847 23.403911 ( 0.0000, 0. 44 Cu 7.719485 4.456847 23.403911 ( 0.0000, 0.
  232.  
  233. Unit cell: Unit cell:
  234. periodic x y z points periodic x y z points
  235. 1. axis: yes 7.719485 0.000000 0.000000 32 1. axis: yes 7.719485 0.000000 0.000000 32
  236. 2. axis: yes 3.859742 6.685270 0.000000 32 2. axis: yes 3.859742 6.685270 0.000000 32
  237. 3. axis: no 0.000000 0.000000 38.403911 192 3. axis: no 0.000000 0.000000 38.403911 192
  238.  
  239. Lengths: 7.719485 7.719485 38.403911 Lengths: 7.719485 7.719485 38.403911
  240. Angles: 90.000000 90.000000 60.000000 Angles: 90.000000 90.000000 60.000000
  241.  
  242. Effective grid spacing dv^(1/3) = 0.2160 Effective grid spacing dv^(1/3) = 0.2160
  243.  
  244. log10-error: total iterations: log10-error: total iterations:
  245. time wfs density energy fermi pois time wfs density energy fermi pois
  246. iter: 1 16:08:05 +inf -199.488527 3 1 | iter: 1 13:29:55 +inf -199.488527 3 1
  247. iter: 2 16:08:29 -1.11 -179.338063 37 1 | iter: 2 13:30:12 -1.11 -179.338063 36 1
  248. iter: 3 16:08:52 -1.21 -148.965882 36 1 | iter: 3 13:30:29 -1.21 -148.965882 36 1
  249. iter: 4 16:09:16 -1.66 -146.961765 35 1 | iter: 4 13:30:45 -1.66 -146.961765 35 1
  250. iter: 5 16:09:39 -1.84 -149.283047 3 1 | iter: 5 13:31:01 -1.84 -149.283047 3 1
  251. iter: 6 16:10:02 -2.00 -147.964073 29 1 | iter: 6 13:31:18 -2.00 -147.964073 34 1
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