mirror of https://github.com/abinit/abinit.git
4876 lines
377 KiB
Plaintext
4876 lines
377 KiB
Plaintext
Si ONCVPSP r_core= 1.60 1.72 1.92
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14.0000 4.0000 160518 zatom,zion,pspd
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8 11 2 4 600 0 pspcod,pspxc,lmax,lloc,mmax,r2well
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5.99000000 4.00000000 0.00000000 rchrg fchrg qchrg
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2 3 2 0 nproj
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3 extension_switch
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4 3 0 nprojso
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345 3.4400000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
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346 3.4500000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
347 3.4600000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
348 3.4700000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
349 3.4800000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
350 3.4900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
351 3.5000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
352 3.5100000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
353 3.5200000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
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354 3.5300000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
355 3.5400000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
356 3.5500000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
357 3.5600000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
358 3.5700000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
359 3.5800000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
360 3.5900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
361 3.6000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
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362 3.6100000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
363 3.6200000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
364 3.6300000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
365 3.6400000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
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366 3.6500000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
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367 3.6600000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
368 3.6700000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
369 3.6800000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
370 3.6900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
371 3.7000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
372 3.7100000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
373 3.7200000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
374 3.7300000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
375 3.7400000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
376 3.7500000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
377 3.7600000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
378 3.7700000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
379 3.7800000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
380 3.7900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
381 3.8000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
382 3.8100000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
383 3.8200000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
384 3.8300000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
385 3.8400000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
386 3.8500000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
387 3.8600000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
388 3.8700000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
389 3.8800000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
390 3.8900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
391 3.9000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
392 3.9100000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
393 3.9200000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
394 3.9300000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
395 3.9400000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
396 3.9500000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
397 3.9600000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
398 3.9700000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
399 3.9800000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
400 3.9900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
401 4.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
402 4.0100000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
403 4.0200000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
404 4.0300000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
405 4.0400000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
406 4.0500000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
407 4.0600000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
408 4.0700000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
409 4.0800000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
410 4.0900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
411 4.1000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
412 4.1100000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
413 4.1200000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
414 4.1300000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
415 4.1400000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
416 4.1500000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
417 4.1600000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
418 4.1700000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
419 4.1800000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
420 4.1900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
421 4.2000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
422 4.2100000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
423 4.2200000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
424 4.2300000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
425 4.2400000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
426 4.2500000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
427 4.2600000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
428 4.2700000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
429 4.2800000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
430 4.2900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
431 4.3000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
432 4.3100000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
433 4.3200000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
434 4.3300000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
435 4.3400000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
436 4.3500000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
437 4.3600000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
438 4.3700000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
439 4.3800000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
440 4.3900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
441 4.4000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
442 4.4100000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
443 4.4200000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
444 4.4300000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
445 4.4400000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
446 4.4500000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
447 4.4600000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
448 4.4700000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
449 4.4800000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
450 4.4900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
451 4.5000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
452 4.5100000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
453 4.5200000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
454 4.5300000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
455 4.5400000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
456 4.5500000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
457 4.5600000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
458 4.5700000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
459 4.5800000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
460 4.5900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
461 4.6000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
462 4.6100000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
463 4.6200000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
464 4.6300000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
465 4.6400000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
466 4.6500000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
467 4.6600000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
468 4.6700000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
469 4.6800000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
470 4.6900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
471 4.7000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
472 4.7100000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
473 4.7200000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
474 4.7300000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
475 4.7400000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
476 4.7500000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
477 4.7600000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
478 4.7700000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
479 4.7800000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
480 4.7900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
481 4.8000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
482 4.8100000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
483 4.8200000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
484 4.8300000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
485 4.8400000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
486 4.8500000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
487 4.8600000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
488 4.8700000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
489 4.8800000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
490 4.8900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
491 4.9000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
492 4.9100000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
493 4.9200000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
494 4.9300000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
495 4.9400000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
496 4.9500000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
497 4.9600000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
498 4.9700000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
499 4.9800000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
500 4.9900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
501 5.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
502 5.0100000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
503 5.0200000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
504 5.0300000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
505 5.0400000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
506 5.0500000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
507 5.0600000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
508 5.0700000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
509 5.0800000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
510 5.0900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
511 5.1000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
512 5.1100000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
513 5.1200000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
514 5.1300000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
515 5.1400000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
516 5.1500000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
517 5.1600000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
518 5.1700000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
519 5.1800000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
520 5.1900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
521 5.2000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
522 5.2100000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
523 5.2200000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
524 5.2300000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
525 5.2400000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
526 5.2500000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
527 5.2600000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
528 5.2700000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
529 5.2800000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
530 5.2900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
531 5.3000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
532 5.3100000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
533 5.3200000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
534 5.3300000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
535 5.3400000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
536 5.3500000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
537 5.3600000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
538 5.3700000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
539 5.3800000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
540 5.3900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
541 5.4000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
542 5.4100000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
543 5.4200000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
544 5.4300000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
545 5.4400000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
546 5.4500000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
547 5.4600000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
548 5.4700000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
549 5.4800000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
550 5.4900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
551 5.5000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
552 5.5100000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
553 5.5200000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
554 5.5300000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
555 5.5400000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
556 5.5500000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
557 5.5600000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
558 5.5700000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
559 5.5800000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
560 5.5900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
561 5.6000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
562 5.6100000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
563 5.6200000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
564 5.6300000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
565 5.6400000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
566 5.6500000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
567 5.6600000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
568 5.6700000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
569 5.6800000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
570 5.6900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
571 5.7000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
572 5.7100000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
573 5.7200000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
574 5.7300000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
575 5.7400000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
576 5.7500000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
577 5.7600000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
578 5.7700000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
579 5.7800000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
580 5.7900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
581 5.8000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
582 5.8100000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
583 5.8200000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
584 5.8300000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
585 5.8400000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
586 5.8500000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
587 5.8600000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
588 5.8700000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
589 5.8800000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
590 5.8900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
591 5.9000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
592 5.9100000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
593 5.9200000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
594 5.9300000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
595 5.9400000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
596 5.9500000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
597 5.9600000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
598 5.9700000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
599 5.9800000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
600 5.9900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
4
|
|
1 0.0000000000000D+00 -4.7654569660494D+00
|
|
2 1.0000000000000D-02 -4.7653059218978D+00
|
|
3 2.0000000000000D-02 -4.7648528774226D+00
|
|
4 3.0000000000000D-02 -4.7640981011934D+00
|
|
5 4.0000000000000D-02 -4.7630420395334D+00
|
|
6 5.0000000000000D-02 -4.7616853153446D+00
|
|
7 6.0000000000000D-02 -4.7600287262717D+00
|
|
8 7.0000000000000D-02 -4.7580732422227D+00
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287 2.8600000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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485 4.8400000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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487 4.8600000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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488 4.8700000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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489 4.8800000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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490 4.8900000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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491 4.9000000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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492 4.9100000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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493 4.9200000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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494 4.9300000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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495 4.9400000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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496 4.9500000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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497 4.9600000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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498 4.9700000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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499 4.9800000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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500 4.9900000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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501 5.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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502 5.0100000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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503 5.0200000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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504 5.0300000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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505 5.0400000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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506 5.0500000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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507 5.0600000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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508 5.0700000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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509 5.0800000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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510 5.0900000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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511 5.1000000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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512 5.1100000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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513 5.1200000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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514 5.1300000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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515 5.1400000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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516 5.1500000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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517 5.1600000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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518 5.1700000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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519 5.1800000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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520 5.1900000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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521 5.2000000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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522 5.2100000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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523 5.2200000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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524 5.2300000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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525 5.2400000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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526 5.2500000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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527 5.2600000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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528 5.2700000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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529 5.2800000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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530 5.2900000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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531 5.3000000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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532 5.3100000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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533 5.3200000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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534 5.3300000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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535 5.3400000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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536 5.3500000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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537 5.3600000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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538 5.3700000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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539 5.3800000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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540 5.3900000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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541 5.4000000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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542 5.4100000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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543 5.4200000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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544 5.4300000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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545 5.4400000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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546 5.4500000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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547 5.4600000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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548 5.4700000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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549 5.4800000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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550 5.4900000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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551 5.5000000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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552 5.5100000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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553 5.5200000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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554 5.5300000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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555 5.5400000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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556 5.5500000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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557 5.5600000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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558 5.5700000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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559 5.5800000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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560 5.5900000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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561 5.6000000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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562 5.6100000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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563 5.6200000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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564 5.6300000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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565 5.6400000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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566 5.6500000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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567 5.6600000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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568 5.6700000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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569 5.6800000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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570 5.6900000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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571 5.7000000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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572 5.7100000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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573 5.7200000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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574 5.7300000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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575 5.7400000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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576 5.7500000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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577 5.7600000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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578 5.7700000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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579 5.7800000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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580 5.7900000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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581 5.8000000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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582 5.8100000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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583 5.8200000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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584 5.8300000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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585 5.8400000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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586 5.8500000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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587 5.8600000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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588 5.8700000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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589 5.8800000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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590 5.8900000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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591 5.9000000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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592 5.9100000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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593 5.9200000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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594 5.9300000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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595 5.9400000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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596 5.9500000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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597 5.9600000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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598 5.9700000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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599 5.9800000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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600 5.9900000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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1 0.0000000000000D+00 2.8192662164373D+00 -1.9351187319216D-12 -7.4479232684181D+00 -2.0520391394996D-06 5.5276166070676D+01
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2 1.0000000000000D-02 2.8188938433060D+00 -7.4470020448605D-02 -7.4451597046658D+00 5.5265920293536D-01 5.5245241590538D+01
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3 2.0000000000000D-02 2.8177770002385D+00 -1.4888478031726D-01 -7.4368722219830D+00 1.1046769116921D+00 5.5148390968399D+01
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4 3.0000000000000D-02 2.8159165159039D+00 -2.2318908318626D-01 -7.4230704420330D+00 1.6554120791022D+00 5.4988021066694D+01
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5 4.0000000000000D-02 2.8133137703468D+00 -2.9732786085712D-01 -7.4037703843098D+00 2.2042261839635D+00 5.4764120502939D+01
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6 5.0000000000000D-02 2.8099706933862D+00 -3.7124623721878D-01 -7.3789944418195D+00 2.7504833678605D+00 5.4476761824084D+01
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7 6.0000000000000D-02 2.8058897623770D+00 -4.4488959181900D-01 -7.3487713468416D+00 3.2935517447796D+00 5.4126453966329D+01
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8 7.0000000000000D-02 2.8010739993368D+00 -5.1820362304561D-01 -7.3131361269723D+00 3.8328042989193D+00 5.3713705725471D+01
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9 8.0000000000000D-02 2.7955269674436D+00 -5.9113441082027D-01 -7.2721300516528D+00 4.3676198381373D+00 5.3239160962851D+01
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10 9.0000000000000D-02 2.7892527669095D+00 -6.6362847870945D-01 -7.2258005691523D+00 4.8973839454576D+00 5.2703545872895D+01
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11 1.0000000000000D-01 2.7822560302364D+00 -7.3563285535889D-01 -7.1742012341920D+00 5.4214899026940D+00 5.2107674400604D+01
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12 1.1000000000000D-01 2.7745419168613D+00 -8.0709513515749D-01 -7.1173916263320D+00 5.9393396097713D+00 5.1452455487874D+01
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13 1.2000000000000D-01 2.7661161071990D+00 -8.7796353803974D-01 -7.0554372592530D+00 6.4503444898172D+00 5.0738882969649D+01
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14 1.3000000000000D-01 2.7569847960916D+00 -9.4818696833605D-01 -6.9884094811290D+00 6.9539263690249D+00 4.9968042776490D+01
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15 1.4000000000000D-01 2.7471546856746D+00 -1.0177150725831D+00 -6.9163853662474D+00 7.4495183407332D+00 4.9141103598120D+01
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16 1.5000000000000D-01 2.7366329776703D+00 -1.0864982962073D+00 -6.8394475980968D+00 7.9365656097526D+00 4.8259318008135D+01
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17 1.6000000000000D-01 2.7254273651209D+00 -1.1544879389977D+00 -6.7576843441266D+00 8.4145263143878D+00 4.7324019443321D+01
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18 1.7000000000000D-01 2.7135460235722D+00 -1.2216362092851D+00 -6.6711891224139D+00 8.8828723214580D+00 4.6336620215310D+01
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19 1.8000000000000D-01 2.7009976017238D+00 -1.2878962767495D+00 -6.5800606604811D+00 9.3410900015522D+00 4.5298608221918D+01
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20 1.9000000000000D-01 2.6877912115568D+00 -1.3532223237763D+00 -6.4844027465209D+00 9.7886809722297D+00 4.4211544561020D+01
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|
|
556 5.5500000000000D+00 2.5368201095554D-03
|
|
557 5.5600000000000D+00 2.5015146996319D-03
|
|
558 5.5700000000000D+00 2.4667150875719D-03
|
|
559 5.5800000000000D+00 2.4324137600582D-03
|
|
560 5.5900000000000D+00 2.3986033199893D-03
|
|
561 5.6000000000000D+00 2.3652764846131D-03
|
|
562 5.6100000000000D+00 2.3324260836881D-03
|
|
563 5.6200000000000D+00 2.3000450576582D-03
|
|
564 5.6300000000000D+00 2.2681264559605D-03
|
|
565 5.6400000000000D+00 2.2366634351891D-03
|
|
566 5.6500000000000D+00 2.2056492574054D-03
|
|
567 5.6600000000000D+00 2.1750772884486D-03
|
|
568 5.6700000000000D+00 2.1449409962738D-03
|
|
569 5.6800000000000D+00 2.1152339493060D-03
|
|
570 5.6900000000000D+00 2.0859498148486D-03
|
|
571 5.7000000000000D+00 2.0570823575312D-03
|
|
572 5.7100000000000D+00 2.0286254377008D-03
|
|
573 5.7200000000000D+00 2.0005730099118D-03
|
|
574 5.7300000000000D+00 1.9729191214218D-03
|
|
575 5.7400000000000D+00 1.9456579107120D-03
|
|
576 5.7500000000000D+00 1.9187836060145D-03
|
|
577 5.7600000000000D+00 1.8922905239210D-03
|
|
578 5.7700000000000D+00 1.8661730679669D-03
|
|
579 5.7800000000000D+00 1.8404257272172D-03
|
|
580 5.7900000000000D+00 1.8150430749187D-03
|
|
581 5.8000000000000D+00 1.7900197671604D-03
|
|
582 5.8100000000000D+00 1.7653505415558D-03
|
|
583 5.8200000000000D+00 1.7410302159268D-03
|
|
584 5.8300000000000D+00 1.7170536870822D-03
|
|
585 5.8400000000000D+00 1.6934159295350D-03
|
|
586 5.8500000000000D+00 1.6701119942541D-03
|
|
587 5.8600000000000D+00 1.6471370074623D-03
|
|
588 5.8700000000000D+00 1.6244861694432D-03
|
|
589 5.8800000000000D+00 1.6021547533675D-03
|
|
590 5.8900000000000D+00 1.5801381041186D-03
|
|
591 5.9000000000000D+00 1.5584316372123D-03
|
|
592 5.9100000000000D+00 1.5370308376468D-03
|
|
593 5.9200000000000D+00 1.5159312587931D-03
|
|
594 5.9300000000000D+00 1.4951285213246D-03
|
|
595 5.9400000000000D+00 1.4746183121536D-03
|
|
596 5.9500000000000D+00 1.4543963833869D-03
|
|
597 5.9600000000000D+00 1.4344585512787D-03
|
|
598 5.9700000000000D+00 1.4148006952659D-03
|
|
599 5.9800000000000D+00 1.3954187569522D-03
|
|
600 5.9900000000000D+00 1.3763087391108D-03
|
|
|
|
<INPUT>
|
|
ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential)
|
|
fully-relativistic version 3.2.2 08/07/2015
|
|
|
|
|
|
While it is not required under the terms of the GNU GPL, it is
|
|
suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013)
|
|
in any publication utilizing these pseudopotentials.
|
|
|
|
|
|
# ATOM AND REFERENCE CONFIGURATION
|
|
# atsym z nc nv iexc psfile
|
|
Si 14.00 3 2 4 psp8
|
|
#
|
|
# n l f energy (Ha)
|
|
# n l f l+1/2 l-1/2
|
|
1 0 2.00 -6.5627097D+01
|
|
2 0 2.00 -5.1260915D+00
|
|
2 1 6.00 -3.5033292D+00 -3.5271133D+00
|
|
3 0 2.00 -3.9734902D-01
|
|
3 1 2.00 -1.4958936D-01 -1.5074839D-01
|
|
#
|
|
# PSEUDOPOTENTIAL AND OPTIMIZATION
|
|
# lmax
|
|
2
|
|
#
|
|
# l, rc, ep, ncon, nbas, qcut
|
|
0 1.60 0.00 4 9 5.50
|
|
1 1.71 0.00 4 9 5.60
|
|
2 1.90 0.05 4 9 5.00
|
|
#
|
|
# LOCAL POTENTIAL
|
|
# lloc, lpopt, rc(5), dvloc0
|
|
4 5 1.60 0.00
|
|
#
|
|
# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
|
|
# l, nproj, debl
|
|
0 2 2.5000
|
|
1 2 2.5000
|
|
2 2 1.5000
|
|
#
|
|
# MODEL CORE CHARGE
|
|
# icmod, fcfact, rcfact
|
|
3 4.00 1.30
|
|
#
|
|
# LOG DERIVATIVE ANALYSIS
|
|
# epsh1, epsh2, depsh
|
|
-12.00 12.00 0.02
|
|
#
|
|
# OUTPUT GRID
|
|
# rlmax, drl
|
|
6.00 0.01
|
|
#
|
|
# TEST CONFIGURATIONS
|
|
# ncnf
|
|
0
|
|
# nvcnf
|
|
# n l f
|
|
|
|
</INPUT>
|
|
|