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SohamSpur
Jul 6th, 2021
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  1. -----INCAR----
  2. ISTART = 0 ; ICHARG=2
  3. PREC = Accurate
  4. ENCUT = 500
  5. IBRION = 2
  6. EDIFFG = -0.01
  7. EDIFF = 0.0000001
  8. ISMEAR = 0; SIGMA = 0.1
  9. ISIF = 3
  10. ISYM = 0
  11. ISPIN = 2
  12. LWAVE = FALSE
  13. NSW = 200
  14. NFREE = 1
  15. ---------------
  16. BaCe0.875Sm0.125O2.875
  17. 1.0
  18. 8.9420003891 0.0000000000 0.0000000000
  19. 0.0000000000 8.9420003891 0.0000000000
  20. 0.0000000000 0.0000000000 8.9420003891
  21. Ce Ba O Sm
  22. 7 8 23 1
  23. Cartesian
  24. 2.235500097 2.235500097 2.235500097
  25. 6.706500292 2.235500097 2.235500097
  26. 2.235500097 6.706500292 2.235500097
  27. 6.706500292 6.706500292 2.235500097
  28. 2.235500097 2.235500097 6.706500292
  29. 2.235500097 6.706500292 6.706500292
  30. 6.706500292 6.706500292 6.706500292
  31. 0.000000000 0.000000000 0.000000000
  32. 4.471000195 0.000000000 0.000000000
  33. 0.000000000 4.471000195 0.000000000
  34. 4.471000195 4.471000195 0.000000000
  35. 0.000000000 0.000000000 4.471000195
  36. 4.471000195 0.000000000 4.471000195
  37. 0.000000000 4.471000195 4.471000195
  38. 4.471000195 4.471000195 4.471000195
  39. 0.000000000 2.235500097 2.235500097
  40. 2.235500097 0.000000000 2.235500097
  41. 2.235500097 2.235500097 0.000000000
  42. 4.471000195 2.235500097 2.235500097
  43. 6.706500292 0.000000000 2.235500097
  44. 6.706500292 2.235500097 0.000000000
  45. 0.000000000 6.706500292 2.235500097
  46. 2.235500097 4.471000195 2.235500097
  47. 2.235500097 6.706500292 0.000000000
  48. 4.471000195 6.706500292 2.235500097
  49. 6.706500292 4.471000195 2.235500097
  50. 6.706500292 6.706500292 0.000000000
  51. 0.000000000 2.235500097 6.706500292
  52. 2.235500097 0.000000000 6.706500292
  53. 2.235500097 2.235500097 4.471000195
  54. 6.706500292 0.000000000 6.706500292
  55. 6.706500292 2.235500097 4.471000195
  56. 0.000000000 6.706500292 6.706500292
  57. 2.235500097 4.471000195 6.706500292
  58. 2.235500097 6.706500292 4.471000195
  59. 4.471000195 6.706500292 6.706500292
  60. 6.706500292 4.471000195 6.706500292
  61. 6.706500292 6.706500292 4.471000195
  62. 6.706500292 2.235500097 6.706500292
  63. ----------------------------
  64. K-Points
  65. 0
  66. Monkhorst Pack
  67. 2 2 2
  68. 0 0 0
  69. ----------------------------
  70. vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Jan 13 2021 16:17:24) complex
  71.  
  72. executed on CrayXC-Intel date 2021.07.06 16:46:38
  73. running on 120 total cores
  74. distrk: each k-point on 120 cores, 1 groups
  75. distr: one band on NCORES_PER_BAND= 1 cores, 120 groups
  76.  
  77.  
  78. --------------------------------------------------------------------------------------------------------
  79.  
  80.  
  81. INCAR:
  82. POTCAR: PAW_PBE Ce 23Dec2003
  83. POTCAR: PAW_PBE Ba_sv 06Sep2000
  84. POTCAR: PAW_PBE O 08Apr2002
  85. POTCAR: PAW_PBE Sm 08Apr2002
  86.  
  87. -----------------------------------------------------------------------------
  88. | |
  89. | W W AA RRRRR N N II N N GGGG !!! |
  90. | W W A A R R NN N II NN N G G !!! |
  91. | W W A A R R N N N II N N N G !!! |
  92. | W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
  93. | WW WW A A R R N NN II N NN G G |
  94. | W W A A R R N N II N N GGGG !!! |
  95. | |
  96. | For optimal performance we recommend to set |
  97. | NCORE= 4 - approx SQRT( number of cores) |
  98. | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
  99. | This setting can greatly improve the performance of VASP for DFT. |
  100. | The default, NCORE=1 might be grossly inefficient |
  101. | on modern multi-core architectures or massively parallel machines. |
  102. | Do your own testing !!!! |
  103. | Unfortunately you need to use the default for GW and RPA calculations. |
  104. | (for HF NCORE is supported but not extensively tested yet) |
  105. | |
  106. -----------------------------------------------------------------------------
  107.  
  108. POTCAR: PAW_PBE Ce 23Dec2003
  109. VRHFIN =Ce : [core=Kr 4d10]
  110. LEXCH = PE
  111. EATOM = 1063.0861 eV, 78.1346 Ry
  112.  
  113. TITEL = PAW_PBE Ce 23Dec2003
  114. LULTRA = F use ultrasoft PP ?
  115. IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
  116. RPACOR = 1.800 partial core radius
  117. POMASS = 140.115; ZVAL = 12.000 mass and valenz
  118. RCORE = 2.700 outmost cutoff radius
  119. RWIGS = 2.500; RWIGS = 1.323 wigner-seitz radius (au A)
  120. ENMAX = 273.042; ENMIN = 204.781 eV
  121. RCLOC = 1.810 cutoff for local pot
  122. LCOR = T correct aug charges
  123. LPAW = T paw PP
  124. EAUG = 580.196
  125. DEXC = .000
  126. RMAX = 2.790 core radius for proj-oper
  127. RAUG = 1.300 factor for augmentation sphere
  128. RDEP = 2.810 radius for radial grids
  129. QCUT = -4.480; QGAM = 8.959 optimization parameters
  130.  
  131. Description
  132. l E TYP RCUT TYP RCUT
  133. 0 .000 23 1.500
  134. 0 .000 23 2.300
  135. 0 .000 23 1.500
  136. 0 .000 23 2.300
  137. 1 .000 23 2.000
  138. 1 3.000 23 2.300
  139. 2 .000 23 2.500
  140. 2 1.000 23 2.500
  141. 3 .000 23 2.700
  142. 3 -.430 23 2.700
  143. local pseudopotential read in
  144. partial core-charges read in
  145. atomic valenz-charges read in
  146. non local Contribution for L= 0 read in
  147. real space projection operators read in
  148. non local Contribution for L= 0 read in
  149. real space projection operators read in
  150. non local Contribution for L= 1 read in
  151. real space projection operators read in
  152. non local Contribution for L= 1 read in
  153. real space projection operators read in
  154. non local Contribution for L= 2 read in
  155. real space projection operators read in
  156. non local Contribution for L= 2 read in
  157. real space projection operators read in
  158. non local Contribution for L= 3 read in
  159. real space projection operators read in
  160. non local Contribution for L= 3 read in
  161. real space projection operators read in
  162. PAW grid and wavefunctions read in
  163.  
  164. number of l-projection operators is LMAX = 8
  165. number of lm-projection operators is LMMAX = 32
  166.  
  167. POTCAR: PAW_PBE Ba_sv 06Sep2000
  168. VRHFIN =Ba: 5s5p6s
  169. LEXCH = PE
  170. EATOM = 700.2255 eV, 51.4651 Ry
  171.  
  172. TITEL = PAW_PBE Ba_sv 06Sep2000
  173. LULTRA = F use ultrasoft PP ?
  174. IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
  175. RPACOR = 2.400 partial core radius
  176. POMASS = 137.327; ZVAL = 10.000 mass and valenz
  177. RCORE = 2.800 outmost cutoff radius
  178. RWIGS = 3.740; RWIGS = 1.979 wigner-seitz radius (au A)
  179. ENMAX = 187.210; ENMIN = 140.408 eV
  180. RCLOC = 2.516 cutoff for local pot
  181. LCOR = T correct aug charges
  182. LPAW = T paw PP
  183. EAUG = 351.165
  184. DEXC = .000
  185. RMAX = 3.370 core radius for proj-oper
  186. RAUG = 1.300 factor for augmentation sphere
  187. RDEP = 2.976 radius for radial grids
  188. QCUT = -3.709; QGAM = 7.419 optimization parameters
  189.  
  190. Description
  191. l E TYP RCUT TYP RCUT
  192. 0 .000 23 2.800
  193. 0 .000 23 2.800
  194. 1 .000 23 2.700
  195. 1 2.000 23 2.700
  196. 2 .000 23 2.700
  197. 2 .000 23 2.700
  198. local pseudopotential read in
  199. partial core-charges read in
  200. atomic valenz-charges read in
  201. non local Contribution for L= 0 read in
  202. real space projection operators read in
  203. non local Contribution for L= 0 read in
  204. real space projection operators read in
  205. non local Contribution for L= 1 read in
  206. real space projection operators read in
  207. non local Contribution for L= 1 read in
  208. real space projection operators read in
  209. non local Contribution for L= 2 read in
  210. real space projection operators read in
  211. non local Contribution for L= 2 read in
  212. real space projection operators read in
  213. PAW grid and wavefunctions read in
  214.  
  215. number of l-projection operators is LMAX = 6
  216. number of lm-projection operators is LMMAX = 18
  217.  
  218. POTCAR: PAW_PBE O 08Apr2002
  219. VRHFIN =O: s2p4
  220. LEXCH = PE
  221. EATOM = 432.3788 eV, 31.7789 Ry
  222.  
  223. TITEL = PAW_PBE O 08Apr2002
  224. LULTRA = F use ultrasoft PP ?
  225. IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
  226. RPACOR = .000 partial core radius
  227. POMASS = 16.000; ZVAL = 6.000 mass and valenz
  228. RCORE = 1.520 outmost cutoff radius
  229. RWIGS = 1.550; RWIGS = .820 wigner-seitz radius (au A)
  230. ENMAX = 400.000; ENMIN = 300.000 eV
  231. ICORE = 2 local potential
  232. LCOR = T correct aug charges
  233. LPAW = T paw PP
  234. EAUG = 605.392
  235. DEXC = .000
  236. RMAX = 2.264 core radius for proj-oper
  237. RAUG = 1.300 factor for augmentation sphere
  238. RDEP = 1.550 radius for radial grids
  239. QCUT = -5.520; QGAM = 11.041 optimization parameters
  240.  
  241. Description
  242. l E TYP RCUT TYP RCUT
  243. 0 .000 23 1.200
  244. 0 -.700 23 1.200
  245. 1 .000 23 1.520
  246. 1 .600 23 1.520
  247. 2 .000 7 1.500
  248. local pseudopotential read in
  249. atomic valenz-charges read in
  250. non local Contribution for L= 0 read in
  251. real space projection operators read in
  252. non local Contribution for L= 0 read in
  253. real space projection operators read in
  254. non local Contribution for L= 1 read in
  255. real space projection operators read in
  256. non local Contribution for L= 1 read in
  257. real space projection operators read in
  258. PAW grid and wavefunctions read in
  259.  
  260. number of l-projection operators is LMAX = 4
  261. number of lm-projection operators is LMMAX = 8
  262.  
  263. POTCAR: PAW_PBE Sm 08Apr2002
  264. VRHFIN =Sm : [core=Xe4]
  265. LEXCH = PE
  266. EATOM = 2218.7933 eV, 163.0767 Ry
  267.  
  268. TITEL = PAW_PBE Sm 08Apr2002
  269. LULTRA = F use ultrasoft PP ?
  270. IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
  271. RPACOR = 2.300 partial core radius
  272. POMASS = 150.360; ZVAL = 16.000 mass and valenz
  273. RCORE = 2.800 outmost cutoff radius
  274. RWIGS = 2.800; RWIGS = 1.482 wigner-seitz radius (au A)
  275. ENMAX = 257.515; ENMIN = 193.136 eV
  276. RCLOC = 2.106 cutoff for local pot
  277. LCOR = T correct aug charges
  278. LPAW = T paw PP
  279. EAUG = 553.532
  280. DEXC = .000
  281. RMAX = 2.873 core radius for proj-oper
  282. RAUG = 1.300 factor for augmentation sphere
  283. RDEP = 2.877 radius for radial grids
  284. QCUT = -4.351; QGAM = 8.701 optimization parameters
  285.  
  286. Description
  287. l E TYP RCUT TYP RCUT
  288. 0 .000 23 2.400
  289. 0 .000 23 2.300
  290. 0 .000 23 2.400
  291. 0 .000 23 2.300
  292. 1 .000 23 2.400
  293. 1 2.000 23 2.400
  294. 2 .000 23 2.500
  295. 2 1.000 23 2.500
  296. 3 .000 23 2.800
  297. 3 -.650 23 2.800
  298. local pseudopotential read in
  299. partial core-charges read in
  300. atomic valenz-charges read in
  301. non local Contribution for L= 0 read in
  302. real space projection operators read in
  303. non local Contribution for L= 0 read in
  304. real space projection operators read in
  305. non local Contribution for L= 1 read in
  306. real space projection operators read in
  307. non local Contribution for L= 1 read in
  308. real space projection operators read in
  309. non local Contribution for L= 2 read in
  310. real space projection operators read in
  311. non local Contribution for L= 2 read in
  312. real space projection operators read in
  313. non local Contribution for L= 3 read in
  314. real space projection operators read in
  315. non local Contribution for L= 3 read in
  316. real space projection operators read in
  317. PAW grid and wavefunctions read in
  318.  
  319. number of l-projection operators is LMAX = 8
  320. number of lm-projection operators is LMMAX = 32
  321.  
  322.  
  323. -----------------------------------------------------------------------------
  324. | |
  325. | ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): |
  326. | |
  327. | You have a (more or less) 'large supercell' and for larger cells |
  328. | it might be more efficient to use real space projection operators |
  329. | So try LREAL= Auto in the INCAR file. |
  330. | Mind: If you want to do a very accurate calculations keep the |
  331. | reciprocal projection scheme (i.e. LREAL=.FALSE.) |
  332. | |
  333. -----------------------------------------------------------------------------
  334.  
  335. PAW_PBE Ce 23Dec2003 :
  336. energy of atom 1 EATOM=-1063.0861
  337. kinetic energy error for atom= 0.0156 (will be added to EATOM!!)
  338. PAW_PBE Ba_sv 06Sep2000 :
  339. energy of atom 2 EATOM= -700.2255
  340. kinetic energy error for atom= 0.0005 (will be added to EATOM!!)
  341. PAW_PBE O 08Apr2002 :
  342. energy of atom 3 EATOM= -432.3788
  343. kinetic energy error for atom= 0.0224 (will be added to EATOM!!)
  344. PAW_PBE Sm 08Apr2002 :
  345. energy of atom 4 EATOM=-2218.7933
  346. kinetic energy error for atom= 0.0020 (will be added to EATOM!!)
  347.  
  348.  
  349. POSCAR: BaCe0.875Sm0.125O2.875
  350. positions in cartesian coordinates
  351. No initial velocities read in
  352. exchange correlation table for LEXCH = 8
  353. RHO(1)= 0.500 N(1) = 2000
  354. RHO(2)= 100.500 N(2) = 4000
  355.  
  356.  
  357.  
  358. --------------------------------------------------------------------------------------------------------
  359.  
  360.  
  361. ion position nearest neighbor table
  362. 1 0.250 0.250 0.250- 16 2.24 17 2.24 18 2.24 19 2.24 23 2.24 30 2.24 8 3.87 9 3.87
  363. 10 3.87 12 3.87 11 3.87 13 3.87 14 3.87 15 3.87
  364. 2 0.750 0.250 0.250- 19 2.24 20 2.24 21 2.24 16 2.24 26 2.24 32 2.24 9 3.87 8 3.87
  365. 13 3.87 11 3.87 12 3.87 10 3.87 15 3.87 14 3.87
  366. 3 0.250 0.750 0.250- 23 2.24 22 2.24 24 2.24 17 2.24 25 2.24 35 2.24 10 3.87 8 3.87
  367. 14 3.87 11 3.87 12 3.87 9 3.87 15 3.87 13 3.87
  368. 4 0.750 0.750 0.250- 25 2.24 26 2.24 27 2.24 22 2.24 20 2.24 38 2.24 11 3.87 10 3.87
  369. 9 3.87 8 3.87 15 3.87 14 3.87 13 3.87 12 3.87
  370. 5 0.250 0.250 0.750- 30 2.24 29 2.24 28 2.24 18 2.24 34 2.24 12 3.87 8 3.87 14 3.87
  371. 13 3.87 9 3.87 10 3.87 15 3.87 11 3.87
  372. 6 0.250 0.750 0.750- 34 2.24 35 2.24 33 2.24 29 2.24 24 2.24 36 2.24 14 3.87 12 3.87
  373. 10 3.87 8 3.87 15 3.87 11 3.87 13 3.87 9 3.87
  374. 7 0.750 0.750 0.750- 36 2.24 37 2.24 38 2.24 27 2.24 31 2.24 33 2.24 15 3.87 13 3.87
  375. 14 3.87 11 3.87 10 3.87 9 3.87 12 3.87 8 3.87
  376. 8 0.000 0.000 0.000- 16 3.16 17 3.16 18 3.16 20 3.16 21 3.16 22 3.16 24 3.16 28 3.16
  377. 29 3.16 27 3.16 31 3.16 33 3.16 1 3.87 5 3.87 3 3.87 2 3.87
  378. 9 0.500 0.000 0.000- 20 3.16 21 3.16 19 3.16 27 3.16 31 3.16 25 3.16 36 3.16 18 3.16
  379. 17 3.16 24 3.16 29 3.16 2 3.87 4 3.87 39 3.87 7 3.87 1 3.87
  380. 10 0.000 0.500 0.000- 22 3.16 24 3.16 23 3.16 27 3.16 33 3.16 26 3.16 34 3.16 37 3.16
  381. 16 3.16 18 3.16 28 3.16 21 3.16 3 3.87 4 3.87 6 3.87 7 3.87
  382. 11 0.500 0.500 0.000- 27 3.16 26 3.16 25 3.16 36 3.16 37 3.16 24 3.16 21 3.16 19 3.16
  383. 23 3.16 34 3.16 18 3.16 4 3.87 7 3.87 3 3.87 2 3.87 6 3.87
  384. 12 0.000 0.000 0.500- 28 3.16 29 3.16 30 3.16 31 3.16 33 3.16 32 3.16 35 3.16 38 3.16
  385. 16 3.16 17 3.16 20 3.16 22 3.16 5 3.87 6 3.87 39 3.87 7 3.87
  386. 13 0.500 0.000 0.500- 31 3.16 32 3.16 36 3.16 38 3.16 20 3.16 29 3.16 19 3.16 30 3.16
  387. 25 3.16 35 3.16 17 3.16 39 3.87 7 3.87 2 3.87 5 3.87 4 3.87
  388. 14 0.000 0.500 0.500- 33 3.16 34 3.16 35 3.16 37 3.16 38 3.16 28 3.16 22 3.16 30 3.16
  389. 23 3.16 32 3.16 26 3.16 16 3.16 6 3.87 7 3.87 3 3.87 5 3.87
  390. 15 0.500 0.500 0.500- 36 3.16 37 3.16 38 3.16 34 3.16 35 3.16 25 3.16 26 3.16 32 3.16
  391. 19 3.16 23 3.16 30 3.16 7 3.87 4 3.87 6 3.87 39 3.87 3 3.87
  392. 16 0.000 0.250 0.250- 1 2.24 2 2.24 8 3.16 10 3.16 12 3.16 14 3.16
  393. 17 0.250 0.000 0.250- 1 2.24 3 2.24 8 3.16 9 3.16 12 3.16 13 3.16
  394. 18 0.250 0.250 0.000- 1 2.24 5 2.24 8 3.16 9 3.16 10 3.16 11 3.16
  395. 19 0.500 0.250 0.250- 2 2.24 1 2.24 9 3.16 11 3.16 13 3.16 15 3.16
  396. 20 0.750 0.000 0.250- 2 2.24 4 2.24 9 3.16 8 3.16 13 3.16 12 3.16
  397. 21 0.750 0.250 0.000- 2 2.24 39 2.24 9 3.16 8 3.16 11 3.16 10 3.16
  398. 22 0.000 0.750 0.250- 3 2.24 4 2.24 10 3.16 8 3.16 14 3.16 12 3.16
  399. 23 0.250 0.500 0.250- 3 2.24 1 2.24 10 3.16 11 3.16 14 3.16 15 3.16
  400. 24 0.250 0.750 0.000- 3 2.24 6 2.24 10 3.16 8 3.16 11 3.16 9 3.16
  401. 25 0.500 0.750 0.250- 4 2.24 3 2.24 11 3.16 9 3.16 15 3.16 13 3.16
  402. 26 0.750 0.500 0.250- 4 2.24 2 2.24 11 3.16 10 3.16 15 3.16 14 3.16
  403. 27 0.750 0.750 0.000- 4 2.24 7 2.24 11 3.16 10 3.16 9 3.16 8 3.16
  404. 28 0.000 0.250 0.750- 5 2.24 39 2.24 12 3.16 8 3.16 14 3.16 10 3.16
  405. 29 0.250 0.000 0.750- 5 2.24 6 2.24 12 3.16 8 3.16 13 3.16 9 3.16
  406. 30 0.250 0.250 0.500- 5 2.24 1 2.24 12 3.16 13 3.16 14 3.16 15 3.16
  407. 31 0.750 0.000 0.750- 39 2.24 7 2.24 13 3.16 9 3.16 12 3.16 8 3.16
  408. 32 0.750 0.250 0.500- 39 2.24 2 2.24 13 3.16 12 3.16 15 3.16 14 3.16
  409. 33 0.000 0.750 0.750- 6 2.24 7 2.24 14 3.16 12 3.16 10 3.16 8 3.16
  410. 34 0.250 0.500 0.750- 6 2.24 5 2.24 14 3.16 10 3.16 15 3.16 11 3.16
  411. 35 0.250 0.750 0.500- 6 2.24 3 2.24 14 3.16 12 3.16 15 3.16 13 3.16
  412. 36 0.500 0.750 0.750- 7 2.24 6 2.24 15 3.16 13 3.16 11 3.16 9 3.16
  413. 37 0.750 0.500 0.750- 7 2.24 39 2.24 15 3.16 11 3.16 14 3.16 10 3.16
  414. 38 0.750 0.750 0.500- 7 2.24 4 2.24 15 3.16 14 3.16 13 3.16 12 3.16
  415. 39 0.750 0.250 0.750- 32 2.24 31 2.24 21 2.24 28 2.24 37 2.24 13 3.87 9 3.87 12 3.87
  416. 8 3.87 15 3.87 11 3.87 14 3.87 10 3.87
  417.  
  418.  
  419. IMPORTANT INFORMATION: All symmetrisations will be switched off!
  420. NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
  421.  
  422.  
  423.  
  424. KPOINTS: K-Points
  425.  
  426. Automatic generation of k-mesh.
  427. Space group operators:
  428. irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z
  429. 1 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
  430.  
  431. Subroutine IBZKPT returns following result:
  432. ===========================================
  433.  
  434. Found 4 irreducible k-points:
  435.  
  436. Following reciprocal coordinates:
  437. Coordinates Weight
  438. 0.250000 0.250000 0.250000 2.000000
  439. -0.250000 0.250000 0.250000 2.000000
  440. 0.250000 -0.250000 0.250000 2.000000
  441. -0.250000 -0.250000 0.250000 2.000000
  442.  
  443. Following cartesian coordinates:
  444. Coordinates Weight
  445. 0.027958 0.027958 0.027958 2.000000
  446. -0.027958 0.027958 0.027958 2.000000
  447. 0.027958 -0.027958 0.027958 2.000000
  448. -0.027958 -0.027958 0.027958 2.000000
  449.  
  450.  
  451.  
  452. --------------------------------------------------------------------------------------------------------
  453.  
  454.  
  455.  
  456.  
  457. Dimension of arrays:
  458. k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 240
  459. number of dos NEDOS = 301 number of ions NIONS = 39
  460. non local maximal LDIM = 8 non local SUM 2l+1 LMDIM = 32
  461. total plane-waves NPLWV = 343000
  462. max r-space proj IRMAX = 1 max aug-charges IRDMAX= 30225
  463. dimension x,y,z NGX = 70 NGY = 70 NGZ = 70
  464. dimension x,y,z NGXF= 140 NGYF= 140 NGZF= 140
  465. support grid NGXF= 140 NGYF= 140 NGZF= 140
  466. ions per type = 7 8 23 1
  467. NGX,Y,Z is equivalent to a cutoff of 13.01, 13.01, 13.01 a.u.
  468. NGXF,Y,Z is equivalent to a cutoff of 26.03, 26.03, 26.03 a.u.
  469.  
  470. SYSTEM = unknown system
  471. POSCAR = BaCe0.875Sm0.125O2.875
  472.  
  473. Startparameter for this run:
  474. NWRITE = 2 write-flag & timer
  475. PREC = accura normal or accurate (medium, high low for compatibility)
  476. ISTART = 0 job : 0-new 1-cont 2-samecut
  477. ICHARG = 2 charge: 1-file 2-atom 10-const
  478. ISPIN = 2 spin polarized calculation?
  479. LNONCOLLINEAR = F non collinear calculations
  480. LSORBIT = F spin-orbit coupling
  481. INIWAV = 1 electr: 0-lowe 1-rand 2-diag
  482. LASPH = F aspherical Exc in radial PAW
  483. METAGGA= F non-selfconsistent MetaGGA calc.
  484.  
  485. Electronic Relaxation 1
  486. ENCUT = 500.0 eV 36.75 Ry 6.06 a.u. 16.30 16.30 16.30*2*pi/ulx,y,z
  487. ENINI = 500.0 initial cutoff
  488. ENAUG = 605.4 eV augmentation charge cutoff
  489. NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
  490. EDIFF = 0.1E-06 stopping-criterion for ELM
  491. LREAL = F real-space projection
  492. NLSPLINE = F spline interpolate recip. space projectors
  493. LCOMPAT= F compatible to vasp.4.4
  494. GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
  495. LMAXPAW = -100 max onsite density
  496. LMAXMIX = 2 max onsite mixed and CHGCAR
  497. VOSKOWN= 0 Vosko Wilk Nusair interpolation
  498. ROPT = 0.00000 0.00000 0.00000 0.00000
  499. Ionic relaxation
  500. EDIFFG = -.1E-01 stopping-criterion for IOM
  501. NSW = 200 number of steps for IOM
  502. NBLOCK = 1; KBLOCK = 200 inner block; outer block
  503. IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
  504. NFREE = 1 steps in history (QN), initial steepest desc. (CG)
  505. ISIF = 3 stress and relaxation
  506. IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb
  507. ISYM = 0 0-nonsym 1-usesym 2-fastsym
  508. LCORR = T Harris-Foulkes like correction to forces
  509.  
  510. POTIM = 0.5000 time-step for ionic-motion
  511. TEIN = 0.0 initial temperature
  512. TEBEG = 0.0; TEEND = 0.0 temperature during run
  513. SMASS = -3.00 Nose mass-parameter (am)
  514. estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps =****** mass= -0.183E-26a.u.
  515. SCALEE = 1.0000 scale energy and forces
  516. NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
  517. PSTRESS= 0.0 pullay stress
  518.  
  519. Mass of Ions in am
  520. POMASS = 140.12137.33 16.00150.36
  521. Ionic Valenz
  522. ZVAL = 12.00 10.00 6.00 16.00
  523. Atomic Wigner-Seitz radii
  524. RWIGS = -1.00 -1.00 -1.00 -1.00
  525. virtual crystal weights
  526. VCA = 1.00 1.00 1.00 1.00
  527. NELECT = 318.0000 total number of electrons
  528. NUPDOWN= -1.0000 fix difference up-down
  529.  
  530. DOS related values:
  531. EMIN = 10.00; EMAX =-10.00 energy-range for DOS
  532. EFERMI = 0.00
  533. ISMEAR = 0; SIGMA = 0.10 broadening in eV -4-tet -1-fermi 0-gaus
  534.  
  535. Electronic relaxation 2 (details)
  536. IALGO = 38 algorithm
  537. LDIAG = T sub-space diagonalisation (order eigenvalues)
  538. LSUBROT= F optimize rotation matrix (better conditioning)
  539. TURBO = 0 0=normal 1=particle mesh
  540. IRESTART = 0 0=no restart 2=restart with 2 vectors
  541. NREBOOT = 0 no. of reboots
  542. NMIN = 0 reboot dimension
  543. EREF = 0.00 reference energy to select bands
  544. IMIX = 4 mixing-type and parameters
  545. AMIX = 0.40; BMIX = 1.00
  546. AMIX_MAG = 1.60; BMIX_MAG = 1.00
  547. AMIN = 0.10
  548. WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
  549.  
  550. Intra band minimization:
  551. WEIMIN = 0.0010 energy-eigenvalue tresh-hold
  552. EBREAK = 0.10E-09 absolut break condition
  553. DEPER = 0.30 relativ break condition
  554.  
  555. TIME = 0.40 timestep for ELM
  556.  
  557. volume/ion in A,a.u. = 18.33 123.72
  558. Fermi-wavevector in a.u.,A,eV,Ry = 1.249633 2.361464 21.246625 1.561583
  559. Thomas-Fermi vector in A = 2.383665
  560.  
  561. Write flags
  562. LWAVE = F write WAVECAR
  563. LDOWNSAMPLE = F k-point downsampling of WAVECAR
  564. LCHARG = T write CHGCAR
  565. LVTOT = F write LOCPOT, total local potential
  566. LVHAR = F write LOCPOT, Hartree potential only
  567. LELF = F write electronic localiz. function (ELF)
  568. LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
  569.  
  570.  
  571. Dipole corrections
  572. LMONO = F monopole corrections only (constant potential shift)
  573. LDIPOL = F correct potential (dipole corrections)
  574. IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
  575. EPSILON= 1.0000000 bulk dielectric constant
  576.  
  577. Exchange correlation treatment:
  578. GGA = -- GGA type
  579. LEXCH = 8 internal setting for exchange type
  580. VOSKOWN= 0 Vosko Wilk Nusair interpolation
  581. LHFCALC = F Hartree Fock is set to
  582. LHFONE = F Hartree Fock one center treatment
  583. AEXX = 0.0000 exact exchange contribution
  584.  
  585. Linear response parameters
  586. LEPSILON= F determine dielectric tensor
  587. LRPA = F only Hartree local field effects (RPA)
  588. LNABLA = F use nabla operator in PAW spheres
  589. LVEL = F velocity operator in full k-point grid
  590. LINTERFAST= F fast interpolation
  591. KINTER = 0 interpolate to denser k-point grid
  592. CSHIFT =0.1000 complex shift for real part using Kramers Kronig
  593. OMEGAMAX= -1.0 maximum frequency
  594. DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
  595. RTIME = -0.100 relaxation time in fs
  596. (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
  597. DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
  598.  
  599. Orbital magnetization related:
  600. ORBITALMAG= F switch on orbital magnetization
  601. LCHIMAG = F perturbation theory with respect to B field
  602. DQ = 0.001000 dq finite difference perturbation B field
  603. LLRAUG = F two centre corrections for induced B field
  604.  
  605.  
  606.  
  607. --------------------------------------------------------------------------------------------------------
  608.  
  609.  
  610. conjugate gradient relaxation of ions
  611. charge density and potential will be updated during run
  612. spin polarized calculation
  613. Variant of blocked Davidson
  614. Davidson routine will perform the subspace rotation
  615. perform sub-space diagonalisation
  616. after iterative eigenvector-optimisation
  617. modified Broyden-mixing scheme, WC = 100.0
  618. initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
  619. Hartree-type preconditioning will be used
  620. using additional bands 81
  621. reciprocal scheme for non local part
  622. use partial core corrections
  623. calculate Harris-corrections to forces
  624. (improved forces if not selfconsistent)
  625. use gradient corrections
  626. use of overlap-Matrix (Vanderbilt PP)
  627. Gauss-broadening in eV SIGMA = 0.10
  628.  
  629.  
  630. --------------------------------------------------------------------------------------------------------
  631.  
  632.  
  633. energy-cutoff : 500.00
  634. volume of cell : 715.00
  635. direct lattice vectors reciprocal lattice vectors
  636. 8.942000389 0.000000000 0.000000000 0.111831800 0.000000000 0.000000000
  637. 0.000000000 8.942000389 0.000000000 0.000000000 0.111831800 0.000000000
  638. 0.000000000 0.000000000 8.942000389 0.000000000 0.000000000 0.111831800
  639.  
  640. length of vectors
  641. 8.942000389 8.942000389 8.942000389 0.111831800 0.111831800 0.111831800
  642.  
  643.  
  644.  
  645. k-points in units of 2pi/SCALE and weight: K-Points
  646. 0.02795795 0.02795795 0.02795795 0.250
  647. -0.02795795 0.02795795 0.02795795 0.250
  648. 0.02795795 -0.02795795 0.02795795 0.250
  649. -0.02795795 -0.02795795 0.02795795 0.250
  650.  
  651. k-points in reciprocal lattice and weights: K-Points
  652. 0.25000000 0.25000000 0.25000000 0.250
  653. -0.25000000 0.25000000 0.25000000 0.250
  654. 0.25000000 -0.25000000 0.25000000 0.250
  655. -0.25000000 -0.25000000 0.25000000 0.250
  656.  
  657. position of ions in fractional coordinates (direct lattice)
  658. 0.25000000 0.25000000 0.25000000
  659. 0.75000000 0.25000000 0.25000000
  660. 0.25000000 0.75000000 0.25000000
  661. 0.75000000 0.75000000 0.25000000
  662. 0.25000000 0.25000000 0.75000000
  663. 0.25000000 0.75000000 0.75000000
  664. 0.75000000 0.75000000 0.75000000
  665. 0.00000000 0.00000000 0.00000000
  666. 0.50000000 0.00000000 0.00000000
  667. 0.00000000 0.50000000 0.00000000
  668. 0.50000000 0.50000000 0.00000000
  669. 0.00000000 0.00000000 0.50000000
  670. 0.50000000 0.00000000 0.50000000
  671. 0.00000000 0.50000000 0.50000000
  672. 0.50000000 0.50000000 0.50000000
  673. 0.00000000 0.25000000 0.25000000
  674. 0.25000000 0.00000000 0.25000000
  675. 0.25000000 0.25000000 0.00000000
  676. 0.50000000 0.25000000 0.25000000
  677. 0.75000000 0.00000000 0.25000000
  678. 0.75000000 0.25000000 0.00000000
  679. 0.00000000 0.75000000 0.25000000
  680. 0.25000000 0.50000000 0.25000000
  681. 0.25000000 0.75000000 0.00000000
  682. 0.50000000 0.75000000 0.25000000
  683. 0.75000000 0.50000000 0.25000000
  684. 0.75000000 0.75000000 0.00000000
  685. 0.00000000 0.25000000 0.75000000
  686. 0.25000000 0.00000000 0.75000000
  687. 0.25000000 0.25000000 0.50000000
  688. 0.75000000 0.00000000 0.75000000
  689. 0.75000000 0.25000000 0.50000000
  690. 0.00000000 0.75000000 0.75000000
  691. 0.25000000 0.50000000 0.75000000
  692. 0.25000000 0.75000000 0.50000000
  693. 0.50000000 0.75000000 0.75000000
  694. 0.75000000 0.50000000 0.75000000
  695. 0.75000000 0.75000000 0.50000000
  696. 0.75000000 0.25000000 0.75000000
  697.  
  698. position of ions in cartesian coordinates (Angst):
  699. 2.23550010 2.23550010 2.23550010
  700. 6.70650029 2.23550010 2.23550010
  701. 2.23550010 6.70650029 2.23550010
  702. 6.70650029 6.70650029 2.23550010
  703. 2.23550010 2.23550010 6.70650029
  704. 2.23550010 6.70650029 6.70650029
  705. 6.70650029 6.70650029 6.70650029
  706. 0.00000000 0.00000000 0.00000000
  707. 4.47100020 0.00000000 0.00000000
  708. 0.00000000 4.47100020 0.00000000
  709. 4.47100020 4.47100020 0.00000000
  710. 0.00000000 0.00000000 4.47100020
  711. 4.47100020 0.00000000 4.47100020
  712. 0.00000000 4.47100020 4.47100020
  713. 4.47100020 4.47100020 4.47100020
  714. 0.00000000 2.23550010 2.23550010
  715. 2.23550010 0.00000000 2.23550010
  716. 2.23550010 2.23550010 0.00000000
  717. 4.47100020 2.23550010 2.23550010
  718. 6.70650029 0.00000000 2.23550010
  719. 6.70650029 2.23550010 0.00000000
  720. 0.00000000 6.70650029 2.23550010
  721. 2.23550010 4.47100020 2.23550010
  722. 2.23550010 6.70650029 0.00000000
  723. 4.47100020 6.70650029 2.23550010
  724. 6.70650029 4.47100020 2.23550010
  725. 6.70650029 6.70650029 0.00000000
  726. 0.00000000 2.23550010 6.70650029
  727. 2.23550010 0.00000000 6.70650029
  728. 2.23550010 2.23550010 4.47100020
  729. 6.70650029 0.00000000 6.70650029
  730. 6.70650029 2.23550010 4.47100020
  731. 0.00000000 6.70650029 6.70650029
  732. 2.23550010 4.47100020 6.70650029
  733. 2.23550010 6.70650029 4.47100020
  734. 4.47100020 6.70650029 6.70650029
  735. 6.70650029 4.47100020 6.70650029
  736. 6.70650029 6.70650029 4.47100020
  737. 6.70650029 2.23550010 6.70650029
  738.  
  739.  
  740.  
  741. --------------------------------------------------------------------------------------------------------
  742.  
  743.  
  744. k-point 1 : 0.2500 0.2500 0.2500 plane waves: 18127
  745. k-point 2 : -0.2500 0.2500 0.2500 plane waves: 18127
  746. k-point 3 : 0.2500-0.2500 0.2500 plane waves: 18127
  747. k-point 4 : -0.2500-0.2500 0.2500 plane waves: 18127
  748.  
  749. maximum and minimum number of plane-waves per node : 18127 18127
  750.  
  751. maximum number of plane-waves: 18127
  752. maximum index in each direction:
  753. IXMAX= 16 IYMAX= 16 IZMAX= 16
  754. IXMIN= -16 IYMIN= -16 IZMIN= -16
  755.  
  756.  
  757. serial 3D FFT for wavefunctions
  758. parallel 3D FFT for charge:
  759. minimum data exchange during FFTs selected (reduces bandwidth)
  760.  
  761.  
  762. total amount of memory used by VASP MPI-rank0 158780. kBytes
  763. =======================================================================
  764.  
  765. base : 30000. kBytes
  766. nonl-proj : 86092. kBytes
  767. fftplans : 2628. kBytes
  768. grid : 31404. kBytes
  769. one-center: 3833. kBytes
  770. wavefun : 4823. kBytes
  771.  
  772. INWAV: cpu time 0.0000: real time 0.0000
  773. Broyden mixing: mesh for mixing (old mesh)
  774. NGX = 33 NGY = 33 NGZ = 33
  775. (NGX =140 NGY =140 NGZ =140)
  776. gives a total of 35937 points
  777.  
  778. initial charge density was supplied:
  779. charge density of overlapping atoms calculated
  780. number of electron 318.0000000 magnetization 39.0000000
  781. keeping initial charge density in first step
  782.  
  783.  
  784. --------------------------------------------------------------------------------------------------------
  785.  
  786.  
  787. Maximum index for augmentation-charges 1137 (set IRDMAX)
  788.  
  789.  
  790. --------------------------------------------------------------------------------------------------------
  791.  
  792.  
  793. First call to EWALD: gamma= 0.198
  794. Maximum number of real-space cells 3x 3x 3
  795. Maximum number of reciprocal cells 3x 3x 3
  796.  
  797. FEWALD: cpu time 0.0044: real time 0.0044
  798.  
  799.  
  800. --------------------------------------- Iteration 1( 1) ---------------------------------------
  801.  
  802.  
  803. POTLOK: cpu time 0.1286: real time 0.1347
  804. SETDIJ: cpu time 0.0246: real time 0.0246
  805. Error EDDDAV: Call to ZHEGV failed. Returncode = 234 2 240
  806.  
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