mirror of https://github.com/abinit/abinit.git
3068 lines
194 KiB
Plaintext
3068 lines
194 KiB
Plaintext
O ONCVPSP-3.3.1 r_core= 1.26150 1.35509 1.35509
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8.0000 6.0000 211215 zatom,zion,pspd
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8 -1012 2 4 600 0 pspcod,pspxc,lmax,lloc,mmax,r2well
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5.99000000 0.00000000 0.00000000 rchrg fchrg qchrg
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2 2 1 0 0 nproj
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1 1 extension_switch
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0 7.2042459913303D+00 9.8888148787968D-01
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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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372 3.7100000000000D+00 0.0000000000000D+00
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373 3.7200000000000D+00 0.0000000000000D+00
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375 3.7400000000000D+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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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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387 3.8600000000000D+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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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
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|
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
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|
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
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|
534 5.3300000000000D+00 0.0000000000000D+00
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|
535 5.3400000000000D+00 0.0000000000000D+00
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|
536 5.3500000000000D+00 0.0000000000000D+00
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|
537 5.3600000000000D+00 0.0000000000000D+00
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|
538 5.3700000000000D+00 0.0000000000000D+00
|
|
539 5.3800000000000D+00 0.0000000000000D+00
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|
540 5.3900000000000D+00 0.0000000000000D+00
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|
541 5.4000000000000D+00 0.0000000000000D+00
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|
542 5.4100000000000D+00 0.0000000000000D+00
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|
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
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|
547 5.4600000000000D+00 0.0000000000000D+00
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|
548 5.4700000000000D+00 0.0000000000000D+00
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549 5.4800000000000D+00 0.0000000000000D+00
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550 5.4900000000000D+00 0.0000000000000D+00
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|
551 5.5000000000000D+00 0.0000000000000D+00
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|
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
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|
570 5.6900000000000D+00 0.0000000000000D+00
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|
571 5.7000000000000D+00 0.0000000000000D+00
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|
572 5.7100000000000D+00 0.0000000000000D+00
|
|
573 5.7200000000000D+00 0.0000000000000D+00
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|
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
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|
577 5.7600000000000D+00 0.0000000000000D+00
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|
578 5.7700000000000D+00 0.0000000000000D+00
|
|
579 5.7800000000000D+00 0.0000000000000D+00
|
|
580 5.7900000000000D+00 0.0000000000000D+00
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|
581 5.8000000000000D+00 0.0000000000000D+00
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|
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
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|
587 5.8600000000000D+00 0.0000000000000D+00
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|
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
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|
592 5.9100000000000D+00 0.0000000000000D+00
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|
593 5.9200000000000D+00 0.0000000000000D+00
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|
594 5.9300000000000D+00 0.0000000000000D+00
|
|
595 5.9400000000000D+00 0.0000000000000D+00
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|
596 5.9500000000000D+00 0.0000000000000D+00
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|
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 -1.1158881255310D+01
|
|
2 1.0000000000000D-02 -1.1157600600984D+01
|
|
3 2.0000000000000D-02 -1.1153769599125D+01
|
|
4 3.0000000000000D-02 -1.1147420469691D+01
|
|
5 4.0000000000000D-02 -1.1138604987557D+01
|
|
6 5.0000000000000D-02 -1.1127391793113D+01
|
|
7 6.0000000000000D-02 -1.1113863083114D+01
|
|
8 7.0000000000000D-02 -1.1098110996369D+01
|
|
9 8.0000000000000D-02 -1.1080234008856D+01
|
|
10 9.0000000000000D-02 -1.1060333593765D+01
|
|
11 1.0000000000000D-01 -1.1038511322754D+01
|
|
12 1.1000000000000D-01 -1.1014866503034D+01
|
|
13 1.2000000000000D-01 -1.0989494374164D+01
|
|
14 1.3000000000000D-01 -1.0962484835593D+01
|
|
15 1.4000000000000D-01 -1.0933921642655D+01
|
|
16 1.5000000000000D-01 -1.0903881992324D+01
|
|
17 1.6000000000000D-01 -1.0872436416679D+01
|
|
18 1.7000000000000D-01 -1.0839648907164D+01
|
|
19 1.8000000000000D-01 -1.0805577202587D+01
|
|
20 1.9000000000000D-01 -1.0770273185508D+01
|
|
21 2.0000000000000D-01 -1.0733783343405D+01
|
|
22 2.1000000000000D-01 -1.0696149261569D+01
|
|
23 2.2000000000000D-01 -1.0657408123677D+01
|
|
24 2.3000000000000D-01 -1.0617593203270D+01
|
|
25 2.4000000000000D-01 -1.0576734335002D+01
|
|
26 2.5000000000000D-01 -1.0534858358802D+01
|
|
27 2.6000000000000D-01 -1.0491989533168D+01
|
|
28 2.7000000000000D-01 -1.0448149916036D+01
|
|
29 2.8000000000000D-01 -1.0403359713126D+01
|
|
30 2.9000000000000D-01 -1.0357637594667D+01
|
|
31 3.0000000000000D-01 -1.0311000981982D+01
|
|
32 3.1000000000000D-01 -1.0263466305759D+01
|
|
33 3.2000000000000D-01 -1.0215049237960D+01
|
|
34 3.3000000000000D-01 -1.0165764899367D+01
|
|
35 3.4000000000000D-01 -1.0115628044685D+01
|
|
36 3.5000000000000D-01 -1.0064653227047D+01
|
|
37 3.6000000000000D-01 -1.0012854943619D+01
|
|
38 3.7000000000000D-01 -9.9602477638879D+00
|
|
39 3.8000000000000D-01 -9.9068464420813D+00
|
|
40 3.9000000000000D-01 -9.8526660150174D+00
|
|
41 4.0000000000000D-01 -9.7977218866019D+00
|
|
42 4.1000000000000D-01 -9.7420299000527D+00
|
|
43 4.2000000000000D-01 -9.6856063988503D+00
|
|
44 4.3000000000000D-01 -9.6284682773252D+00
|
|
45 4.4000000000000D-01 -9.5706330217172D+00
|
|
46 4.5000000000000D-01 -9.5121187424765D+00
|
|
47 4.6000000000000D-01 -9.4529441985201D+00
|
|
48 4.7000000000000D-01 -9.3931288141053D+00
|
|
49 4.8000000000000D-01 -9.3326926889363D+00
|
|
50 4.9000000000000D-01 -9.2716566020829D+00
|
|
51 5.0000000000000D-01 -9.2100420102512D+00
|
|
52 5.1000000000000D-01 -9.1478710409158D+00
|
|
53 5.2000000000000D-01 -9.0851664807921D+00
|
|
54 5.3000000000000D-01 -9.0219517600973D+00
|
|
55 5.4000000000000D-01 -8.9582509330276D+00
|
|
56 5.5000000000000D-01 -8.8940886548458D+00
|
|
57 5.6000000000000D-01 -8.8294901559576D+00
|
|
58 5.7000000000000D-01 -8.7644812133236D+00
|
|
59 5.8000000000000D-01 -8.6990881195379D+00
|
|
60 5.9000000000000D-01 -8.6333376498762D+00
|
|
61 6.0000000000000D-01 -8.5672570275976D+00
|
|
62 6.1000000000000D-01 -8.5008738877616D+00
|
|
63 6.2000000000000D-01 -8.4342162398030D+00
|
|
64 6.3000000000000D-01 -8.3673124290817D+00
|
|
65 6.4000000000000D-01 -8.3001910976131D+00
|
|
66 6.5000000000000D-01 -8.2328811441579D+00
|
|
67 6.6000000000000D-01 -8.1654116838357D+00
|
|
68 6.7000000000000D-01 -8.0978120074117D+00
|
|
69 6.8000000000000D-01 -8.0301115403830D+00
|
|
70 6.9000000000000D-01 -7.9623398019829D+00
|
|
71 7.0000000000000D-01 -7.8945263642015D+00
|
|
72 7.1000000000000D-01 -7.8267008109115D+00
|
|
73 7.2000000000000D-01 -7.7588926971738D+00
|
|
74 7.3000000000000D-01 -7.6911315087860D+00
|
|
75 7.4000000000000D-01 -7.6234466221296D+00
|
|
76 7.5000000000000D-01 -7.5558672643597D+00
|
|
77 7.6000000000000D-01 -7.4884224739736D+00
|
|
78 7.7000000000000D-01 -7.4211410617902D+00
|
|
79 7.8000000000000D-01 -7.3540515723617D+00
|
|
80 7.9000000000000D-01 -7.2871822458376D+00
|
|
81 8.0000000000000D-01 -7.2205609802946D+00
|
|
82 8.1000000000000D-01 -7.1542152945409D+00
|
|
83 8.2000000000000D-01 -7.0881722914034D+00
|
|
84 8.3000000000000D-01 -7.0224586215001D+00
|
|
85 8.4000000000000D-01 -6.9571004474974D+00
|
|
86 8.5000000000000D-01 -6.8921234088527D+00
|
|
87 8.6000000000000D-01 -6.8275525870362D+00
|
|
88 8.7000000000000D-01 -6.7634124712264D+00
|
|
89 8.8000000000000D-01 -6.6997269244703D+00
|
|
90 8.9000000000000D-01 -6.6365191502961D+00
|
|
91 9.0000000000000D-01 -6.5738116597646D+00
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563 5.6200000000000D+00 8.5879289990098D-05 8.5888959093030D-05 0.0000000000000D+00
|
|
564 5.6300000000000D+00 8.4156016004775D-05 8.4165502136325D-05 0.0000000000000D+00
|
|
565 5.6400000000000D+00 8.2467863944968D-05 8.2477170626157D-05 0.0000000000000D+00
|
|
566 5.6500000000000D+00 8.0814105310946D-05 8.0823235993675D-05 0.0000000000000D+00
|
|
567 5.6600000000000D+00 7.9194027016472D-05 7.9202985084907D-05 0.0000000000000D+00
|
|
568 5.6700000000000D+00 7.7606931055276D-05 7.7615719827212D-05 0.0000000000000D+00
|
|
569 5.6800000000000D+00 7.6052134158453D-05 7.6060756886643D-05 0.0000000000000D+00
|
|
570 5.6900000000000D+00 7.4528967527018D-05 7.4537427400480D-05 0.0000000000000D+00
|
|
571 5.7000000000000D+00 7.3036776471243D-05 7.3045076616540D-05 0.0000000000000D+00
|
|
572 5.7100000000000D+00 7.1574920118409D-05 7.1583063600900D-05 0.0000000000000D+00
|
|
573 5.7200000000000D+00 7.0142771115655D-05 7.0150760940718D-05 0.0000000000000D+00
|
|
574 5.7300000000000D+00 6.8739715338376D-05 6.8747554452613D-05 0.0000000000000D+00
|
|
575 5.7400000000000D+00 6.7365151602914D-05 6.7372842895324D-05 0.0000000000000D+00
|
|
576 5.7500000000000D+00 6.6018491380672D-05 6.6026037683804D-05 0.0000000000000D+00
|
|
577 5.7600000000000D+00 6.4699158563308D-05 6.4706562654389D-05 0.0000000000000D+00
|
|
578 5.7700000000000D+00 6.3406589153548D-05 6.3413853755589D-05 0.0000000000000D+00
|
|
579 5.7800000000000D+00 6.2140231018289D-05 6.2147358801167D-05 0.0000000000000D+00
|
|
580 5.7900000000000D+00 6.0899543633505D-05 6.0906537215024D-05 0.0000000000000D+00
|
|
581 5.8000000000000D+00 5.9683997834828D-05 5.9690859781755D-05 0.0000000000000D+00
|
|
582 5.8100000000000D+00 5.8493075569903D-05 5.8499808398989D-05 0.0000000000000D+00
|
|
583 5.8200000000000D+00 5.7326269660450D-05 5.7332875839422D-05 0.0000000000000D+00
|
|
584 5.8300000000000D+00 5.6183083593065D-05 5.6189565541606D-05 0.0000000000000D+00
|
|
585 5.8400000000000D+00 5.5063031258878D-05 5.5069391349583D-05 0.0000000000000D+00
|
|
586 5.8500000000000D+00 5.3965636741531D-05 5.3971877300840D-05 0.0000000000000D+00
|
|
587 5.8600000000000D+00 5.2890434098847D-05 5.2896557407968D-05 0.0000000000000D+00
|
|
588 5.8700000000000D+00 5.1836967149344D-05 5.1842975445146D-05 0.0000000000000D+00
|
|
589 5.8800000000000D+00 5.0804789259581D-05 5.0810684735479D-05 0.0000000000000D+00
|
|
590 5.8900000000000D+00 4.9793463142243D-05 4.9799247949057D-05 0.0000000000000D+00
|
|
591 5.9000000000000D+00 4.8802560675825D-05 4.8808236922627D-05 0.0000000000000D+00
|
|
592 5.9100000000000D+00 4.7831662681484D-05 4.7837232436427D-05 0.0000000000000D+00
|
|
593 5.9200000000000D+00 4.6880358741756D-05 4.6885824032883D-05 0.0000000000000D+00
|
|
594 5.9300000000000D+00 4.5948247013566D-05 4.5953609829606D-05 0.0000000000000D+00
|
|
595 5.9400000000000D+00 4.5034934045366D-05 4.5040196336510D-05 0.0000000000000D+00
|
|
596 5.9500000000000D+00 4.4140034595417D-05 4.4145198274083D-05 0.0000000000000D+00
|
|
597 5.9600000000000D+00 4.3263171456157D-05 4.3268238397734D-05 0.0000000000000D+00
|
|
598 5.9700000000000D+00 4.2403975305026D-05 4.2408947348610D-05 0.0000000000000D+00
|
|
599 5.9800000000000D+00 4.1562084508933D-05 4.1566963458042D-05 0.0000000000000D+00
|
|
600 5.9900000000000D+00 4.0737144970135D-05 4.0741932593413D-05 0.0000000000000D+00
|
|
<INPUT>
|
|
#
|
|
#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential)
|
|
#scalar-relativistic version 3.3.1 12/12/2017
|
|
#
|
|
#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 -1012 psp8
|
|
#
|
|
# n l f
|
|
1 0 2.00
|
|
2 0 2.00
|
|
2 1 4.00
|
|
#
|
|
# PSEUDOPOTENTIAL AND OPTIMIZATION
|
|
# lmax
|
|
2
|
|
#
|
|
# l, rc, ep, ncon, nbas, qcut
|
|
0 1.25000 -0.87293 4 8 8.50000
|
|
1 1.35000 -0.33800 4 8 9.40000
|
|
2 1.35000 0.10000 4 8 6.00000
|
|
#
|
|
# LOCAL POTENTIAL
|
|
# lloc, lpopt, rc(5), dvloc0
|
|
4 5 1.20000 0.00000
|
|
#
|
|
# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
|
|
# l, nproj, debl
|
|
0 2 1.00000
|
|
1 2 1.00000
|
|
2 1 1.00000
|
|
#
|
|
# MODEL CORE CHARGE
|
|
# icmod, fcfact, rcfact
|
|
0 0.00000 0.00000
|
|
#
|
|
# 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>
|
|
|
|
END_PSP
|