mirror of https://github.com/abinit/abinit.git
4962 lines
277 KiB
Plaintext
4962 lines
277 KiB
Plaintext
O ONCVPSP r_core= 1.36 1.46 1.26
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8.0000 6.0000 151103 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 2 1 0 0 nproj
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1 extension_switch
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0 5.2572115247182D+00 7.0424088935255D-01
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365 3.6400000000000D+00 0.0000000000000D+00
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367 3.6600000000000D+00 0.0000000000000D+00
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369 3.6800000000000D+00 0.0000000000000D+00
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370 3.6900000000000D+00 0.0000000000000D+00
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371 3.7000000000000D+00 0.0000000000000D+00
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372 3.7100000000000D+00 0.0000000000000D+00
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373 3.7200000000000D+00 0.0000000000000D+00
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374 3.7300000000000D+00 0.0000000000000D+00
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375 3.7400000000000D+00 0.0000000000000D+00
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376 3.7500000000000D+00 0.0000000000000D+00
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377 3.7600000000000D+00 0.0000000000000D+00
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378 3.7700000000000D+00 0.0000000000000D+00
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379 3.7800000000000D+00 0.0000000000000D+00
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380 3.7900000000000D+00 0.0000000000000D+00
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381 3.8000000000000D+00 0.0000000000000D+00
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382 3.8100000000000D+00 0.0000000000000D+00
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383 3.8200000000000D+00 0.0000000000000D+00
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384 3.8300000000000D+00 0.0000000000000D+00
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385 3.8400000000000D+00 0.0000000000000D+00
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386 3.8500000000000D+00 0.0000000000000D+00
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387 3.8600000000000D+00 0.0000000000000D+00
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388 3.8700000000000D+00 0.0000000000000D+00
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389 3.8800000000000D+00 0.0000000000000D+00
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390 3.8900000000000D+00 0.0000000000000D+00
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391 3.9000000000000D+00 0.0000000000000D+00
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392 3.9100000000000D+00 0.0000000000000D+00
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393 3.9200000000000D+00 0.0000000000000D+00
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394 3.9300000000000D+00 0.0000000000000D+00
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395 3.9400000000000D+00 0.0000000000000D+00
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396 3.9500000000000D+00 0.0000000000000D+00
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397 3.9600000000000D+00 0.0000000000000D+00
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398 3.9700000000000D+00 0.0000000000000D+00
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399 3.9800000000000D+00 0.0000000000000D+00
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400 3.9900000000000D+00 0.0000000000000D+00
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401 4.0000000000000D+00 0.0000000000000D+00
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402 4.0100000000000D+00 0.0000000000000D+00
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403 4.0200000000000D+00 0.0000000000000D+00
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404 4.0300000000000D+00 0.0000000000000D+00
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405 4.0400000000000D+00 0.0000000000000D+00
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406 4.0500000000000D+00 0.0000000000000D+00
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407 4.0600000000000D+00 0.0000000000000D+00
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408 4.0700000000000D+00 0.0000000000000D+00
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409 4.0800000000000D+00 0.0000000000000D+00
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410 4.0900000000000D+00 0.0000000000000D+00
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411 4.1000000000000D+00 0.0000000000000D+00
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412 4.1100000000000D+00 0.0000000000000D+00
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413 4.1200000000000D+00 0.0000000000000D+00
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414 4.1300000000000D+00 0.0000000000000D+00
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415 4.1400000000000D+00 0.0000000000000D+00
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416 4.1500000000000D+00 0.0000000000000D+00
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417 4.1600000000000D+00 0.0000000000000D+00
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418 4.1700000000000D+00 0.0000000000000D+00
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419 4.1800000000000D+00 0.0000000000000D+00
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420 4.1900000000000D+00 0.0000000000000D+00
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421 4.2000000000000D+00 0.0000000000000D+00
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422 4.2100000000000D+00 0.0000000000000D+00
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423 4.2200000000000D+00 0.0000000000000D+00
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424 4.2300000000000D+00 0.0000000000000D+00
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425 4.2400000000000D+00 0.0000000000000D+00
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426 4.2500000000000D+00 0.0000000000000D+00
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427 4.2600000000000D+00 0.0000000000000D+00
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428 4.2700000000000D+00 0.0000000000000D+00
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429 4.2800000000000D+00 0.0000000000000D+00
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430 4.2900000000000D+00 0.0000000000000D+00
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431 4.3000000000000D+00 0.0000000000000D+00
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432 4.3100000000000D+00 0.0000000000000D+00
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433 4.3200000000000D+00 0.0000000000000D+00
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434 4.3300000000000D+00 0.0000000000000D+00
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435 4.3400000000000D+00 0.0000000000000D+00
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436 4.3500000000000D+00 0.0000000000000D+00
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437 4.3600000000000D+00 0.0000000000000D+00
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438 4.3700000000000D+00 0.0000000000000D+00
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439 4.3800000000000D+00 0.0000000000000D+00
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440 4.3900000000000D+00 0.0000000000000D+00
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441 4.4000000000000D+00 0.0000000000000D+00
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442 4.4100000000000D+00 0.0000000000000D+00
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443 4.4200000000000D+00 0.0000000000000D+00
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444 4.4300000000000D+00 0.0000000000000D+00
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445 4.4400000000000D+00 0.0000000000000D+00
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446 4.4500000000000D+00 0.0000000000000D+00
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447 4.4600000000000D+00 0.0000000000000D+00
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448 4.4700000000000D+00 0.0000000000000D+00
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449 4.4800000000000D+00 0.0000000000000D+00
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450 4.4900000000000D+00 0.0000000000000D+00
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451 4.5000000000000D+00 0.0000000000000D+00
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452 4.5100000000000D+00 0.0000000000000D+00
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453 4.5200000000000D+00 0.0000000000000D+00
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454 4.5300000000000D+00 0.0000000000000D+00
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455 4.5400000000000D+00 0.0000000000000D+00
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456 4.5500000000000D+00 0.0000000000000D+00
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457 4.5600000000000D+00 0.0000000000000D+00
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458 4.5700000000000D+00 0.0000000000000D+00
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459 4.5800000000000D+00 0.0000000000000D+00
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460 4.5900000000000D+00 0.0000000000000D+00
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461 4.6000000000000D+00 0.0000000000000D+00
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462 4.6100000000000D+00 0.0000000000000D+00
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463 4.6200000000000D+00 0.0000000000000D+00
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464 4.6300000000000D+00 0.0000000000000D+00
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465 4.6400000000000D+00 0.0000000000000D+00
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466 4.6500000000000D+00 0.0000000000000D+00
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467 4.6600000000000D+00 0.0000000000000D+00
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468 4.6700000000000D+00 0.0000000000000D+00
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469 4.6800000000000D+00 0.0000000000000D+00
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470 4.6900000000000D+00 0.0000000000000D+00
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471 4.7000000000000D+00 0.0000000000000D+00
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472 4.7100000000000D+00 0.0000000000000D+00
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473 4.7200000000000D+00 0.0000000000000D+00
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474 4.7300000000000D+00 0.0000000000000D+00
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475 4.7400000000000D+00 0.0000000000000D+00
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476 4.7500000000000D+00 0.0000000000000D+00
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477 4.7600000000000D+00 0.0000000000000D+00
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478 4.7700000000000D+00 0.0000000000000D+00
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479 4.7800000000000D+00 0.0000000000000D+00
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480 4.7900000000000D+00 0.0000000000000D+00
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481 4.8000000000000D+00 0.0000000000000D+00
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482 4.8100000000000D+00 0.0000000000000D+00
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483 4.8200000000000D+00 0.0000000000000D+00
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484 4.8300000000000D+00 0.0000000000000D+00
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485 4.8400000000000D+00 0.0000000000000D+00
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|
486 4.8500000000000D+00 0.0000000000000D+00
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487 4.8600000000000D+00 0.0000000000000D+00
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488 4.8700000000000D+00 0.0000000000000D+00
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489 4.8800000000000D+00 0.0000000000000D+00
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490 4.8900000000000D+00 0.0000000000000D+00
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491 4.9000000000000D+00 0.0000000000000D+00
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492 4.9100000000000D+00 0.0000000000000D+00
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493 4.9200000000000D+00 0.0000000000000D+00
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494 4.9300000000000D+00 0.0000000000000D+00
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495 4.9400000000000D+00 0.0000000000000D+00
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496 4.9500000000000D+00 0.0000000000000D+00
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497 4.9600000000000D+00 0.0000000000000D+00
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498 4.9700000000000D+00 0.0000000000000D+00
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499 4.9800000000000D+00 0.0000000000000D+00
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500 4.9900000000000D+00 0.0000000000000D+00
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501 5.0000000000000D+00 0.0000000000000D+00
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502 5.0100000000000D+00 0.0000000000000D+00
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503 5.0200000000000D+00 0.0000000000000D+00
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504 5.0300000000000D+00 0.0000000000000D+00
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505 5.0400000000000D+00 0.0000000000000D+00
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506 5.0500000000000D+00 0.0000000000000D+00
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507 5.0600000000000D+00 0.0000000000000D+00
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|
508 5.0700000000000D+00 0.0000000000000D+00
|
|
509 5.0800000000000D+00 0.0000000000000D+00
|
|
510 5.0900000000000D+00 0.0000000000000D+00
|
|
511 5.1000000000000D+00 0.0000000000000D+00
|
|
512 5.1100000000000D+00 0.0000000000000D+00
|
|
513 5.1200000000000D+00 0.0000000000000D+00
|
|
514 5.1300000000000D+00 0.0000000000000D+00
|
|
515 5.1400000000000D+00 0.0000000000000D+00
|
|
516 5.1500000000000D+00 0.0000000000000D+00
|
|
517 5.1600000000000D+00 0.0000000000000D+00
|
|
518 5.1700000000000D+00 0.0000000000000D+00
|
|
519 5.1800000000000D+00 0.0000000000000D+00
|
|
520 5.1900000000000D+00 0.0000000000000D+00
|
|
521 5.2000000000000D+00 0.0000000000000D+00
|
|
522 5.2100000000000D+00 0.0000000000000D+00
|
|
523 5.2200000000000D+00 0.0000000000000D+00
|
|
524 5.2300000000000D+00 0.0000000000000D+00
|
|
525 5.2400000000000D+00 0.0000000000000D+00
|
|
526 5.2500000000000D+00 0.0000000000000D+00
|
|
527 5.2600000000000D+00 0.0000000000000D+00
|
|
528 5.2700000000000D+00 0.0000000000000D+00
|
|
529 5.2800000000000D+00 0.0000000000000D+00
|
|
530 5.2900000000000D+00 0.0000000000000D+00
|
|
531 5.3000000000000D+00 0.0000000000000D+00
|
|
532 5.3100000000000D+00 0.0000000000000D+00
|
|
533 5.3200000000000D+00 0.0000000000000D+00
|
|
534 5.3300000000000D+00 0.0000000000000D+00
|
|
535 5.3400000000000D+00 0.0000000000000D+00
|
|
536 5.3500000000000D+00 0.0000000000000D+00
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|
537 5.3600000000000D+00 0.0000000000000D+00
|
|
538 5.3700000000000D+00 0.0000000000000D+00
|
|
539 5.3800000000000D+00 0.0000000000000D+00
|
|
540 5.3900000000000D+00 0.0000000000000D+00
|
|
541 5.4000000000000D+00 0.0000000000000D+00
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|
542 5.4100000000000D+00 0.0000000000000D+00
|
|
543 5.4200000000000D+00 0.0000000000000D+00
|
|
544 5.4300000000000D+00 0.0000000000000D+00
|
|
545 5.4400000000000D+00 0.0000000000000D+00
|
|
546 5.4500000000000D+00 0.0000000000000D+00
|
|
547 5.4600000000000D+00 0.0000000000000D+00
|
|
548 5.4700000000000D+00 0.0000000000000D+00
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|
549 5.4800000000000D+00 0.0000000000000D+00
|
|
550 5.4900000000000D+00 0.0000000000000D+00
|
|
551 5.5000000000000D+00 0.0000000000000D+00
|
|
552 5.5100000000000D+00 0.0000000000000D+00
|
|
553 5.5200000000000D+00 0.0000000000000D+00
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|
554 5.5300000000000D+00 0.0000000000000D+00
|
|
555 5.5400000000000D+00 0.0000000000000D+00
|
|
556 5.5500000000000D+00 0.0000000000000D+00
|
|
557 5.5600000000000D+00 0.0000000000000D+00
|
|
558 5.5700000000000D+00 0.0000000000000D+00
|
|
559 5.5800000000000D+00 0.0000000000000D+00
|
|
560 5.5900000000000D+00 0.0000000000000D+00
|
|
561 5.6000000000000D+00 0.0000000000000D+00
|
|
562 5.6100000000000D+00 0.0000000000000D+00
|
|
563 5.6200000000000D+00 0.0000000000000D+00
|
|
564 5.6300000000000D+00 0.0000000000000D+00
|
|
565 5.6400000000000D+00 0.0000000000000D+00
|
|
566 5.6500000000000D+00 0.0000000000000D+00
|
|
567 5.6600000000000D+00 0.0000000000000D+00
|
|
568 5.6700000000000D+00 0.0000000000000D+00
|
|
569 5.6800000000000D+00 0.0000000000000D+00
|
|
570 5.6900000000000D+00 0.0000000000000D+00
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|
571 5.7000000000000D+00 0.0000000000000D+00
|
|
572 5.7100000000000D+00 0.0000000000000D+00
|
|
573 5.7200000000000D+00 0.0000000000000D+00
|
|
574 5.7300000000000D+00 0.0000000000000D+00
|
|
575 5.7400000000000D+00 0.0000000000000D+00
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|
576 5.7500000000000D+00 0.0000000000000D+00
|
|
577 5.7600000000000D+00 0.0000000000000D+00
|
|
578 5.7700000000000D+00 0.0000000000000D+00
|
|
579 5.7800000000000D+00 0.0000000000000D+00
|
|
580 5.7900000000000D+00 0.0000000000000D+00
|
|
581 5.8000000000000D+00 0.0000000000000D+00
|
|
582 5.8100000000000D+00 0.0000000000000D+00
|
|
583 5.8200000000000D+00 0.0000000000000D+00
|
|
584 5.8300000000000D+00 0.0000000000000D+00
|
|
585 5.8400000000000D+00 0.0000000000000D+00
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|
586 5.8500000000000D+00 0.0000000000000D+00
|
|
587 5.8600000000000D+00 0.0000000000000D+00
|
|
588 5.8700000000000D+00 0.0000000000000D+00
|
|
589 5.8800000000000D+00 0.0000000000000D+00
|
|
590 5.8900000000000D+00 0.0000000000000D+00
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|
591 5.9000000000000D+00 0.0000000000000D+00
|
|
592 5.9100000000000D+00 0.0000000000000D+00
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|
593 5.9200000000000D+00 0.0000000000000D+00
|
|
594 5.9300000000000D+00 0.0000000000000D+00
|
|
595 5.9400000000000D+00 0.0000000000000D+00
|
|
596 5.9500000000000D+00 0.0000000000000D+00
|
|
597 5.9600000000000D+00 0.0000000000000D+00
|
|
598 5.9700000000000D+00 0.0000000000000D+00
|
|
599 5.9800000000000D+00 0.0000000000000D+00
|
|
600 5.9900000000000D+00 0.0000000000000D+00
|
|
4
|
|
1 0.0000000000000D+00 -1.0292798173655D+01
|
|
2 1.0000000000000D-02 -1.0291902486581D+01
|
|
3 2.0000000000000D-02 -1.0289236550285D+01
|
|
4 3.0000000000000D-02 -1.0284862252835D+01
|
|
5 4.0000000000000D-02 -1.0278878001312D+01
|
|
6 5.0000000000000D-02 -1.0271412157387D+01
|
|
7 6.0000000000000D-02 -1.0262614916649D+01
|
|
8 7.0000000000000D-02 -1.0252649448379D+01
|
|
9 8.0000000000000D-02 -1.0241683112423D+01
|
|
10 9.0000000000000D-02 -1.0229879446216D+01
|
|
11 1.0000000000000D-01 -1.0217391423157D+01
|
|
12 1.1000000000000D-01 -1.0204356265601D+01
|
|
13 1.2000000000000D-01 -1.0190891889646D+01
|
|
14 1.3000000000000D-01 -1.0177094891623D+01
|
|
15 1.4000000000000D-01 -1.0163039870666D+01
|
|
16 1.5000000000000D-01 -1.0148779819340D+01
|
|
17 1.6000000000000D-01 -1.0134347297332D+01
|
|
18 1.7000000000000D-01 -1.0119756120038D+01
|
|
19 1.8000000000000D-01 -1.0105003331909D+01
|
|
20 1.9000000000000D-01 -1.0090071282201D+01
|
|
21 2.0000000000000D-01 -1.0074929670117D+01
|
|
22 2.1000000000000D-01 -1.0059537471323D+01
|
|
23 2.2000000000000D-01 -1.0043844695438D+01
|
|
24 2.3000000000000D-01 -1.0027793953200D+01
|
|
25 2.4000000000000D-01 -1.0011321832637D+01
|
|
26 2.5000000000000D-01 -9.9943600966174D+00
|
|
27 2.6000000000000D-01 -9.9768367210724D+00
|
|
28 2.7000000000000D-01 -9.9586767949768D+00
|
|
29 2.8000000000000D-01 -9.9398033015401D+00
|
|
30 2.9000000000000D-01 -9.9201377963893D+00
|
|
31 3.0000000000000D-01 -9.8996009934727D+00
|
|
32 3.1000000000000D-01 -9.8781132651972D+00
|
|
33 3.2000000000000D-01 -9.8555950600711D+00
|
|
34 3.3000000000000D-01 -9.8319672408166D+00
|
|
35 3.4000000000000D-01 -9.8071513487372D+00
|
|
36 3.5000000000000D-01 -9.7810698070771D+00
|
|
37 3.6000000000000D-01 -9.7536460870593D+00
|
|
38 3.7000000000000D-01 -9.7248048744230D+00
|
|
39 3.8000000000000D-01 -9.6944722899644D+00
|
|
40 3.9000000000000D-01 -9.6625762321771D+00
|
|
41 4.0000000000000D-01 -9.6290469199372D+00
|
|
42 4.1000000000000D-01 -9.5938177138125D+00
|
|
43 4.2000000000000D-01 -9.5568262821723D+00
|
|
44 4.3000000000000D-01 -9.5180161494828D+00
|
|
45 4.4000000000000D-01 -9.4773386179222D+00
|
|
46 4.5000000000000D-01 -9.4347549927643D+00
|
|
47 4.6000000000000D-01 -9.3902389728261D+00
|
|
48 4.7000000000000D-01 -9.3437790012757D+00
|
|
49 4.8000000000000D-01 -9.2953803225070D+00
|
|
50 4.9000000000000D-01 -9.2450664723551D+00
|
|
51 5.0000000000000D-01 -9.1928799525289D+00
|
|
52 5.1000000000000D-01 -9.1388819099163D+00
|
|
53 5.2000000000000D-01 -9.0831507516425D+00
|
|
54 5.3000000000000D-01 -9.0257797608087D+00
|
|
55 5.4000000000000D-01 -8.9668739118411D+00
|
|
56 5.5000000000000D-01 -8.9065461915393D+00
|
|
57 5.6000000000000D-01 -8.8449137904793D+00
|
|
58 5.7000000000000D-01 -8.7820945284138D+00
|
|
59 5.8000000000000D-01 -8.7182038191990D+00
|
|
60 5.9000000000000D-01 -8.6533523814137D+00
|
|
61 6.0000000000000D-01 -8.5876447812689D+00
|
|
62 6.1000000000000D-01 -8.5211787821837D+00
|
|
63 6.2000000000000D-01 -8.4540453829191D+00
|
|
64 6.3000000000000D-01 -8.3863293710577D+00
|
|
65 6.4000000000000D-01 -8.3181101960024D+00
|
|
66 6.5000000000000D-01 -8.2494629743492D+00
|
|
67 6.6000000000000D-01 -8.1804594696997D+00
|
|
68 6.7000000000000D-01 -8.1111689296787D+00
|
|
69 6.8000000000000D-01 -8.0416587070083D+00
|
|
70 6.9000000000000D-01 -7.9719946325382D+00
|
|
71 7.0000000000000D-01 -7.9022411426972D+00
|
|
72 7.1000000000000D-01 -7.8324611901715D+00
|
|
73 7.2000000000000D-01 -7.7627159840782D+00
|
|
74 7.3000000000000D-01 -7.6930646150343D+00
|
|
75 7.4000000000000D-01 -7.6235636225304D+00
|
|
76 7.5000000000000D-01 -7.5542665581163D+00
|
|
77 7.6000000000000D-01 -7.4852235897637D+00
|
|
78 7.7000000000000D-01 -7.4164811820388D+00
|
|
79 7.8000000000000D-01 -7.3480818749653D+00
|
|
80 7.9000000000000D-01 -7.2800641728532D+00
|
|
81 8.0000000000000D-01 -7.2124625441654D+00
|
|
82 8.1000000000000D-01 -7.1453075250945D+00
|
|
83 8.2000000000000D-01 -7.0786259134592D+00
|
|
84 8.3000000000000D-01 -7.0124410356535D+00
|
|
85 8.4000000000000D-01 -6.9467730676191D+00
|
|
86 8.5000000000000D-01 -6.8816393908478D+00
|
|
87 8.6000000000000D-01 -6.8170549640754D+00
|
|
88 8.7000000000000D-01 -6.7530327096392D+00
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476 4.7500000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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477 4.7600000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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478 4.7700000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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479 4.7800000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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480 4.7900000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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481 4.8000000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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482 4.8100000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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483 4.8200000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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484 4.8300000000000D+00 0.0000000000000D+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 0.0000000000000D+00 0.0000000000000D+00
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486 4.8500000000000D+00 0.0000000000000D+00 0.0000000000000D+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 0.0000000000000D+00 0.0000000000000D+00
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488 4.8700000000000D+00 0.0000000000000D+00 0.0000000000000D+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 0.0000000000000D+00 0.0000000000000D+00
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490 4.8900000000000D+00 0.0000000000000D+00 0.0000000000000D+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 0.0000000000000D+00 0.0000000000000D+00
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492 4.9100000000000D+00 0.0000000000000D+00 0.0000000000000D+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 0.0000000000000D+00 0.0000000000000D+00
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494 4.9300000000000D+00 0.0000000000000D+00 0.0000000000000D+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 0.0000000000000D+00 0.0000000000000D+00
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496 4.9500000000000D+00 0.0000000000000D+00 0.0000000000000D+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 0.0000000000000D+00 0.0000000000000D+00
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498 4.9700000000000D+00 0.0000000000000D+00 0.0000000000000D+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 0.0000000000000D+00 0.0000000000000D+00
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500 4.9900000000000D+00 0.0000000000000D+00 0.0000000000000D+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 0.0000000000000D+00 0.0000000000000D+00
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502 5.0100000000000D+00 0.0000000000000D+00 0.0000000000000D+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 0.0000000000000D+00 0.0000000000000D+00
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504 5.0300000000000D+00 0.0000000000000D+00 0.0000000000000D+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 0.0000000000000D+00 0.0000000000000D+00
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506 5.0500000000000D+00 0.0000000000000D+00 0.0000000000000D+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 0.0000000000000D+00 0.0000000000000D+00
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508 5.0700000000000D+00 0.0000000000000D+00 0.0000000000000D+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 0.0000000000000D+00 0.0000000000000D+00
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510 5.0900000000000D+00 0.0000000000000D+00 0.0000000000000D+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 0.0000000000000D+00 0.0000000000000D+00
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512 5.1100000000000D+00 0.0000000000000D+00 0.0000000000000D+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 0.0000000000000D+00 0.0000000000000D+00
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514 5.1300000000000D+00 0.0000000000000D+00 0.0000000000000D+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 0.0000000000000D+00 0.0000000000000D+00
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516 5.1500000000000D+00 0.0000000000000D+00 0.0000000000000D+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 0.0000000000000D+00 0.0000000000000D+00
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518 5.1700000000000D+00 0.0000000000000D+00 0.0000000000000D+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 0.0000000000000D+00 0.0000000000000D+00
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520 5.1900000000000D+00 0.0000000000000D+00 0.0000000000000D+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 0.0000000000000D+00 0.0000000000000D+00
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522 5.2100000000000D+00 0.0000000000000D+00 0.0000000000000D+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 0.0000000000000D+00 0.0000000000000D+00
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524 5.2300000000000D+00 0.0000000000000D+00 0.0000000000000D+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 0.0000000000000D+00 0.0000000000000D+00
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526 5.2500000000000D+00 0.0000000000000D+00 0.0000000000000D+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 0.0000000000000D+00 0.0000000000000D+00
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528 5.2700000000000D+00 0.0000000000000D+00 0.0000000000000D+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 0.0000000000000D+00 0.0000000000000D+00
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530 5.2900000000000D+00 0.0000000000000D+00 0.0000000000000D+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 0.0000000000000D+00 0.0000000000000D+00
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532 5.3100000000000D+00 0.0000000000000D+00 0.0000000000000D+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 0.0000000000000D+00 0.0000000000000D+00
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534 5.3300000000000D+00 0.0000000000000D+00 0.0000000000000D+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 0.0000000000000D+00 0.0000000000000D+00
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536 5.3500000000000D+00 0.0000000000000D+00 0.0000000000000D+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 0.0000000000000D+00 0.0000000000000D+00
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538 5.3700000000000D+00 0.0000000000000D+00 0.0000000000000D+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 0.0000000000000D+00 0.0000000000000D+00
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540 5.3900000000000D+00 0.0000000000000D+00 0.0000000000000D+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 0.0000000000000D+00 0.0000000000000D+00
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542 5.4100000000000D+00 0.0000000000000D+00 0.0000000000000D+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 0.0000000000000D+00 0.0000000000000D+00
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544 5.4300000000000D+00 0.0000000000000D+00 0.0000000000000D+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 0.0000000000000D+00 0.0000000000000D+00
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546 5.4500000000000D+00 0.0000000000000D+00 0.0000000000000D+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 0.0000000000000D+00 0.0000000000000D+00
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548 5.4700000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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496 4.9500000000000D+00 3.6113757505265D-04
|
|
497 4.9600000000000D+00 3.5382062578865D-04
|
|
498 4.9700000000000D+00 3.4665454766778D-04
|
|
499 4.9800000000000D+00 3.3963616589653D-04
|
|
500 4.9900000000000D+00 3.3276237415324D-04
|
|
501 5.0000000000000D+00 3.2603013302775D-04
|
|
502 5.0100000000000D+00 3.1943646852146D-04
|
|
503 5.0200000000000D+00 3.1297847061153D-04
|
|
504 5.0300000000000D+00 3.0665329183520D-04
|
|
505 5.0400000000000D+00 3.0045814588091D-04
|
|
506 5.0500000000000D+00 2.9439030630931D-04
|
|
507 5.0600000000000D+00 2.8844710518547D-04
|
|
508 5.0700000000000D+00 2.8262593177751D-04
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|
509 5.0800000000000D+00 2.7692423130637D-04
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|
510 5.0900000000000D+00 2.7133950371334D-04
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|
511 5.1000000000000D+00 2.6586930243324D-04
|
|
512 5.1100000000000D+00 2.6051123327897D-04
|
|
513 5.1200000000000D+00 2.5526295325637D-04
|
|
514 5.1300000000000D+00 2.5012216942446D-04
|
|
515 5.1400000000000D+00 2.4508663780827D-04
|
|
516 5.1500000000000D+00 2.4015416232503D-04
|
|
517 5.1600000000000D+00 2.3532259371738D-04
|
|
518 5.1700000000000D+00 2.3058982856976D-04
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|
519 5.1800000000000D+00 2.2595380829626D-04
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|
520 5.1900000000000D+00 2.2141251813147D-04
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|
521 5.2000000000000D+00 2.1696398618680D-04
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|
522 5.2100000000000D+00 2.1260628251423D-04
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|
523 5.2200000000000D+00 2.0833751818045D-04
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|
524 5.2300000000000D+00 2.0415584438846D-04
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|
525 5.2400000000000D+00 2.0005945162886D-04
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|
526 5.2500000000000D+00 1.9604656877558D-04
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|
527 5.2600000000000D+00 1.9211546226854D-04
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|
528 5.2700000000000D+00 1.8826443529677D-04
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|
529 5.2800000000000D+00 1.8449182699698D-04
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|
530 5.2900000000000D+00 1.8079601165817D-04
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|
531 5.3000000000000D+00 1.7717539802656D-04
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|
532 5.3100000000000D+00 1.7362842848512D-04
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|
533 5.3200000000000D+00 1.7015357834772D-04
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|
534 5.3300000000000D+00 1.6674935514574D-04
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|
535 5.3400000000000D+00 1.6341429793073D-04
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|
536 5.3500000000000D+00 1.6014697657344D-04
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|
537 5.3600000000000D+00 1.5694599115319D-04
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|
538 5.3700000000000D+00 1.5380997126325D-04
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|
539 5.3800000000000D+00 1.5073757537373D-04
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|
540 5.3900000000000D+00 1.4772749021404D-04
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|
541 5.4000000000000D+00 1.4477843016353D-04
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|
542 5.4100000000000D+00 1.4188913664728D-04
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|
543 5.4200000000000D+00 1.3905837756556D-04
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|
544 5.4300000000000D+00 1.3628494674509D-04
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|
545 5.4400000000000D+00 1.3356766334248D-04
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|
546 5.4500000000000D+00 1.3090537131406D-04
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547 5.4600000000000D+00 1.2829693888299D-04
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|
548 5.4700000000000D+00 1.2574125801830D-04
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549 5.4800000000000D+00 1.2323724390682D-04
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550 5.4900000000000D+00 1.2078383451147D-04
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551 5.5000000000000D+00 1.1837999003372D-04
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|
552 5.5100000000000D+00 1.1602469244632D-04
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|
553 5.5200000000000D+00 1.1371694502978D-04
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|
554 5.5300000000000D+00 1.1145577191654D-04
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555 5.5400000000000D+00 1.0924021763891D-04
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|
556 5.5500000000000D+00 1.0706934669890D-04
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|
557 5.5600000000000D+00 1.0494224316615D-04
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|
558 5.5700000000000D+00 1.0285801022292D-04
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|
559 5.5800000000000D+00 1.0081576976958D-04
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560 5.5900000000000D+00 9.8814662025439D-05
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561 5.6000000000000D+00 9.6853845138315D-05
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562 5.6100000000000D+00 9.4932494790649D-05
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563 5.6200000000000D+00 9.3049803858329D-05
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564 5.6300000000000D+00 9.1204982026846D-05
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565 5.6400000000000D+00 8.9397255425875D-05
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566 5.6500000000000D+00 8.7625866285773D-05
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567 5.6600000000000D+00 8.5890072595543D-05
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568 5.6700000000000D+00 8.4189147768306D-05
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569 5.6800000000000D+00 8.2522380298431D-05
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570 5.6900000000000D+00 8.0889073490112D-05
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571 5.7000000000000D+00 7.9288545097924D-05
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572 5.7100000000000D+00 7.7720127032421D-05
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573 5.7200000000000D+00 7.6183165061347D-05
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574 5.7300000000000D+00 7.4677018516356D-05
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575 5.7400000000000D+00 7.3201060004036D-05
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576 5.7500000000000D+00 7.1754675118524D-05
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577 5.7600000000000D+00 7.0337262202814D-05
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578 5.7700000000000D+00 6.8948232039722D-05
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579 5.7800000000000D+00 6.7587007602177D-05
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580 5.7900000000000D+00 6.6253023795967D-05
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581 5.8000000000000D+00 6.4945727208078D-05
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582 5.8100000000000D+00 6.3664575856944D-05
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583 5.8200000000000D+00 6.2409038952116D-05
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584 5.8300000000000D+00 6.1178596681482D-05
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585 5.8400000000000D+00 5.9972739950038D-05
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586 5.8500000000000D+00 5.8790970164816D-05
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587 5.8600000000000D+00 5.7632799014010D-05
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588 5.8700000000000D+00 5.6497748250899D-05
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589 5.8800000000000D+00 5.5385349478750D-05
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590 5.8900000000000D+00 5.4295143946131D-05
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591 5.9000000000000D+00 5.3226682363001D-05
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592 5.9100000000000D+00 5.2179524676139D-05
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593 5.9200000000000D+00 5.1153239884652D-05
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594 5.9300000000000D+00 5.0147405850222D-05
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595 5.9400000000000D+00 4.9161609111459D-05
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596 5.9500000000000D+00 4.8195444699493D-05
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597 5.9600000000000D+00 4.7248515959553D-05
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598 5.9700000000000D+00 4.6320434397986D-05
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599 5.9800000000000D+00 4.5410819485111D-05
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600 5.9900000000000D+00 4.4519298497813D-05
|
|
|
|
<INPUT>
|
|
ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential)
|
|
scalar-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
|
|
O 8.00 1 2 4 psp8
|
|
#
|
|
# n l f energy (Ha)
|
|
1 0 2.00 -1.8914766D+01
|
|
2 0 2.00 -8.8057174D-01
|
|
2 1 4.00 -3.3186939D-01
|
|
#
|
|
# PSEUDOPOTENTIAL AND OPTIMIZATION
|
|
# lmax
|
|
2
|
|
#
|
|
# l, rc, ep, ncon, nbas, qcut
|
|
0 1.35 -0.88 4 8 8.40
|
|
1 1.45 -0.33 4 8 9.30
|
|
2 1.25 0.10 4 8 6.00
|
|
#
|
|
# LOCAL POTENTIAL
|
|
# lloc, lpopt, rc(5), dvloc0
|
|
4 5 1.20 0.00
|
|
#
|
|
# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
|
|
# l, nproj, debl
|
|
0 2 1.0000
|
|
1 2 1.0000
|
|
2 1 1.0000
|
|
#
|
|
# MODEL CORE CHARGE
|
|
# icmod, fcfact, rcfact
|
|
3 4.00 1.50
|
|
#
|
|
# 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>
|
|
|
|
<DOJO_REPORT>
|
|
{
|
|
"deltafactor": {
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|
"30.0": {
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|
"b0": 0.3227473738555062,
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|
"b0_GPa": 51.70982788065857,
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|
"b1": 4.204768410540808,
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|
"dfact_meV": 0.7565403777088899,
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|
"dfactprime_meV": 2.3738888984832016,
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|
"etotals": [
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|
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|
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|
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|
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|
],
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|
"num_sites": 4,
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|
"v0": 18.489275128309004,
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|
"volumes": [
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78.2518897893232,
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|
79.786240569506,
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|
81.32059134968883
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|
]
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|
},
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|
"32.0": {
|
|
"b0": 0.3119107523451716,
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|
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|
|
"b1": 3.6613142221342674,
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
],
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|
"num_sites": 4,
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|
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|
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|
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|
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|
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|
76.7175390091404,
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|
78.2518897893232,
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|
79.786240569506,
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|
81.32059134968883
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|
]
|
|
},
|
|
"34.0": {
|
|
"b0": 0.3137506931590514,
|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
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|
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|
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|
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|
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|
|
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|
|
],
|
|
"num_sites": 4,
|
|
"v0": 18.409948477078306,
|
|
"volumes": [
|
|
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|
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|
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|
|
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|
78.2518897893232,
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|
79.786240569506,
|
|
81.32059134968883
|
|
]
|
|
},
|
|
"36.0": {
|
|
"b0": 0.31478136527192163,
|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
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|
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|
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|
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|
|
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|
|
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|
|
],
|
|
"num_sites": 4,
|
|
"v0": 18.40616948317438,
|
|
"volumes": [
|
|
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|
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|
75.18318822895759,
|
|
76.7175390091404,
|
|
78.2518897893232,
|
|
79.786240569506,
|
|
81.32059134968883
|
|
]
|
|
},
|
|
"38.0": {
|
|
"b0": 0.3179441584938471,
|
|
"b0_GPa": 50.940267971748746,
|
|
"b1": 3.9185315670425886,
|
|
"dfact_meV": 1.7481866002262034,
|
|
"dfactprime_meV": 5.594494861216884,
|
|
"etotals": [
|
|
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|
|
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|
|
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|
|
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|
|
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|
|
-1791.5582876951437,
|
|
-1791.5214683269912
|
|
],
|
|
"num_sites": 4,
|
|
"v0": 18.40292843615345,
|
|
"volumes": [
|
|
72.11448666859197,
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|
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|
75.18318822895759,
|
|
76.7175390091404,
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|
78.2518897893232,
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|
79.786240569506,
|
|
81.32059134968883
|
|
]
|
|
},
|
|
"40.0": {
|
|
"b0": 0.3160040232343821,
|
|
"b0_GPa": 50.629424047184244,
|
|
"b1": 3.807196861017685,
|
|
"dfact_meV": 1.8084674576012802,
|
|
"dfactprime_meV": 5.8244112078991455,
|
|
"etotals": [
|
|
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|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
],
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|
"num_sites": 4,
|
|
"v0": 18.39826784659426,
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|
"volumes": [
|
|
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|
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|
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|
76.7175390091404,
|
|
78.2518897893232,
|
|
79.786240569506,
|
|
81.32059134968883
|
|
]
|
|
},
|
|
"42.0": {
|
|
"b0": 0.31588820088964725,
|
|
"b0_GPa": 50.61086726254049,
|
|
"b1": 3.8230459333462203,
|
|
"dfact_meV": 1.8209102126091266,
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|
"dfactprime_meV": 5.86702321608189,
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|
"etotals": [
|
|
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|
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|
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|
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|
|
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|
|
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|
|
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|
|
],
|
|
"num_sites": 4,
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|
"v0": 18.39705048935829,
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|
"volumes": [
|
|
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|
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|
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|
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|
|
78.2518897893232,
|
|
79.786240569506,
|
|
81.32059134968883
|
|
]
|
|
},
|
|
"44.0": {
|
|
"b0": 0.31616562489884475,
|
|
"b0_GPa": 50.65531548715095,
|
|
"b1": 3.8521104530994235,
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|
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|
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|
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|
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|
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|
|
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|
|
],
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|
"num_sites": 4,
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|
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|
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|
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|
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|
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|
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|
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|
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|
]
|
|
},
|
|
"46.0": {
|
|
"b0": 0.31586052451667024,
|
|
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|
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|
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|
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|
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|
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|
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|
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|
|
"48.0": {
|
|
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|
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|
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-34.41720320858275,
|
|
-33.881547117298645,
|
|
-0.001569035876865299,
|
|
-0.0006002534675431928,
|
|
0.0,
|
|
11.597208802739857,
|
|
12.461004250853312,
|
|
23.932526392682217,
|
|
36.77958670977251,
|
|
36.94609316761184,
|
|
165.48018049706013,
|
|
188.58582912611175
|
|
],
|
|
"58.0": [
|
|
-34.41902637130137,
|
|
-33.882635572653044,
|
|
-0.000919078911904946,
|
|
0.0,
|
|
0.0,
|
|
11.600237429763476,
|
|
12.471453422255552,
|
|
23.937370019009297,
|
|
36.785437157302404,
|
|
36.945140769176746,
|
|
165.4799355946054,
|
|
188.58664546762756
|
|
],
|
|
"60.0": [
|
|
-34.41679503782485,
|
|
-33.88415941014921,
|
|
-0.0015305965317969857,
|
|
-0.000656551643838824,
|
|
0.0,
|
|
11.598022423117271,
|
|
12.465924069055202,
|
|
23.935057051381197,
|
|
36.78845762091087,
|
|
36.94878709461399,
|
|
165.48162270040473,
|
|
188.589475451549
|
|
]
|
|
},
|
|
"ppgen_hints": {
|
|
"high": {
|
|
"ecut": 40.0,
|
|
"pawecutdg": 40.0
|
|
},
|
|
"low": {
|
|
"ecut": 36.0,
|
|
"pawecutdg": 36.0
|
|
},
|
|
"normal": {
|
|
"ecut": 38.0,
|
|
"pawecutdg": 38.0
|
|
}
|
|
},
|
|
"pseudo_type": "norm-conserving",
|
|
"symbol": "O",
|
|
"version": "1.0"
|
|
}
|
|
</DOJO_REPORT>
|
|
|