mirror of https://github.com/abinit/abinit.git
3067 lines
210 KiB
Plaintext
3067 lines
210 KiB
Plaintext
C ONCVPSP r_core= 1.20 1.26
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6.0000 4.0000 150711 zatom,zion,pspd
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8 11 1 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 0 0 0 nproj
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1 extension_switch
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0 6.4422858783765D+00 4.0708983382477D-01
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1 0.0000000000000D+00 -8.0352424713936D-10 4.3122788118133D-09
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2 1.0000000000000D-02 6.9896193772723D-02 1.0699722749979D-02
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3 2.0000000000000D-02 1.3961586147695D-01 2.1506140836094D-02
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4 3.0000000000000D-02 2.0898362919323D-01 3.2522328345701D-02
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5 4.0000000000000D-02 2.7782641284837D-01 4.3844186732223D-02
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6 5.0000000000000D-02 3.4597452721721D-01 5.5557032038550D-02
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380 3.7900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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381 3.8000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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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 -6.8386740285773D+00
|
|
2 1.0000000000000D-02 -6.8382354451814D+00
|
|
3 2.0000000000000D-02 -6.8369200822273D+00
|
|
4 3.0000000000000D-02 -6.8347291121222D+00
|
|
5 4.0000000000000D-02 -6.8316644861321D+00
|
|
6 5.0000000000000D-02 -6.8277289320355D+00
|
|
7 6.0000000000000D-02 -6.8229259505149D+00
|
|
8 7.0000000000000D-02 -6.8172598103895D+00
|
|
9 8.0000000000000D-02 -6.8107355427874D+00
|
|
10 9.0000000000000D-02 -6.8033589342187D+00
|
|
11 1.0000000000000D-01 -6.7951365184790D+00
|
|
12 1.1000000000000D-01 -6.7860755672465D+00
|
|
13 1.2000000000000D-01 -6.7761840791925D+00
|
|
14 1.3000000000000D-01 -6.7654707673419D+00
|
|
15 1.4000000000000D-01 -6.7539450443838D+00
|
|
16 1.5000000000000D-01 -6.7416170055388D+00
|
|
17 1.6000000000000D-01 -6.7284974085966D+00
|
|
18 1.7000000000000D-01 -6.7145976506467D+00
|
|
19 1.8000000000000D-01 -6.6999297410738D+00
|
|
20 1.9000000000000D-01 -6.6845062703764D+00
|
|
21 2.0000000000000D-01 -6.6683403744136D+00
|
|
22 2.1000000000000D-01 -6.6514456937667D+00
|
|
23 2.2000000000000D-01 -6.6338363280066D+00
|
|
24 2.3000000000000D-01 -6.6155267847574D+00
|
|
25 2.4000000000000D-01 -6.5965319236429D+00
|
|
26 2.5000000000000D-01 -6.5768668952982D+00
|
|
27 2.6000000000000D-01 -6.5565470758689D+00
|
|
28 2.7000000000000D-01 -6.5355879975392D+00
|
|
29 2.8000000000000D-01 -6.5140052758259D+00
|
|
30 2.9000000000000D-01 -6.4918145345269D+00
|
|
31 3.0000000000000D-01 -6.4690313293256D+00
|
|
32 3.1000000000000D-01 -6.4456710711901D+00
|
|
33 3.2000000000000D-01 -6.4217489507546D+00
|
|
34 3.3000000000000D-01 -6.3972798649438D+00
|
|
35 3.4000000000000D-01 -6.3722783470610D+00
|
|
36 3.5000000000000D-01 -6.3467585015865D+00
|
|
37 3.6000000000000D-01 -6.3207339448255D+00
|
|
38 3.7000000000000D-01 -6.2942177524714D+00
|
|
39 3.8000000000000D-01 -6.2672224150424D+00
|
|
40 3.9000000000000D-01 -6.2397598019358D+00
|
|
41 4.0000000000000D-01 -6.2118411347938D+00
|
|
42 4.1000000000000D-01 -6.1834769705697D+00
|
|
43 4.2000000000000D-01 -6.1546771945861D+00
|
|
44 4.3000000000000D-01 -6.1254510236273D+00
|
|
45 4.4000000000000D-01 -6.0958070190624D+00
|
|
46 4.5000000000000D-01 -6.0657531092684D+00
|
|
47 4.6000000000000D-01 -6.0352966216390D+00
|
|
48 4.7000000000000D-01 -6.0044443226256D+00
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|
|
382 3.8100000000000D+00 9.8997748962225D-03
|
|
383 3.8200000000000D+00 9.7211607006601D-03
|
|
384 3.8300000000000D+00 9.5459210113968D-03
|
|
385 3.8400000000000D+00 9.3739889777184D-03
|
|
386 3.8500000000000D+00 9.2052991331010D-03
|
|
387 3.8600000000000D+00 9.0397873652878D-03
|
|
388 3.8700000000000D+00 8.8773908873202D-03
|
|
389 3.8800000000000D+00 8.7180482091248D-03
|
|
390 3.8900000000000D+00 8.5616991097889D-03
|
|
391 3.9000000000000D+00 8.4082846105008D-03
|
|
392 3.9100000000000D+00 8.2577469478095D-03
|
|
393 3.9200000000000D+00 8.1100295476964D-03
|
|
394 3.9300000000000D+00 7.9650770000983D-03
|
|
395 3.9400000000000D+00 7.8228350342201D-03
|
|
396 3.9500000000000D+00 7.6832504941129D-03
|
|
397 3.9600000000000D+00 7.5462713148474D-03
|
|
398 3.9700000000000D+00 7.4118464992748D-03
|
|
399 3.9800000000000D+00 7.2799260951890D-03
|
|
400 3.9900000000000D+00 7.1504611733419D-03
|
|
401 4.0000000000000D+00 7.0234038054016D-03
|
|
402 4.0100000000000D+00 6.8987070427243D-03
|
|
403 4.0200000000000D+00 6.7763248955069D-03
|
|
404 4.0300000000000D+00 6.6562123124036D-03
|
|
405 4.0400000000000D+00 6.5383251607620D-03
|
|
406 4.0500000000000D+00 6.4226202069156D-03
|
|
407 4.0600000000000D+00 6.3090550971780D-03
|
|
408 4.0700000000000D+00 6.1975883391551D-03
|
|
409 4.0800000000000D+00 6.0881792835569D-03
|
|
410 4.0900000000000D+00 5.9807881064143D-03
|
|
411 4.1000000000000D+00 5.8753757914739D-03
|
|
412 4.1100000000000D+00 5.7719041131699D-03
|
|
413 4.1200000000000D+00 5.6703356198741D-03
|
|
414 4.1300000000000D+00 5.5706336176549D-03
|
|
415 4.1400000000000D+00 5.4727621542887D-03
|
|
416 4.1500000000000D+00 5.3766860035216D-03
|
|
417 4.1600000000000D+00 5.2823706498124D-03
|
|
418 4.1700000000000D+00 5.1897822733201D-03
|
|
419 4.1800000000000D+00 5.0988877353856D-03
|
|
420 4.1900000000000D+00 5.0096545641752D-03
|
|
421 4.2000000000000D+00 4.9220509405952D-03
|
|
422 4.2100000000000D+00 4.8360456846218D-03
|
|
423 4.2200000000000D+00 4.7516082418470D-03
|
|
424 4.2300000000000D+00 4.6687086704813D-03
|
|
425 4.2400000000000D+00 4.5873176284854D-03
|
|
426 4.2500000000000D+00 4.5074063609449D-03
|
|
427 4.2600000000000D+00 4.4289466878226D-03
|
|
428 4.2700000000000D+00 4.3519109919030D-03
|
|
429 4.2800000000000D+00 4.2762722071341D-03
|
|
430 4.2900000000000D+00 4.2020038071211D-03
|
|
431 4.3000000000000D+00 4.1290797937862D-03
|
|
432 4.3100000000000D+00 4.0574746863979D-03
|
|
433 4.3200000000000D+00 3.9871635107706D-03
|
|
434 4.3300000000000D+00 3.9181217887822D-03
|
|
435 4.3400000000000D+00 3.8503255281177D-03
|
|
436 4.3500000000000D+00 3.7837512120581D-03
|
|
437 4.3600000000000D+00 3.7183757896556D-03
|
|
438 4.3700000000000D+00 3.6541766660606D-03
|
|
439 4.3800000000000D+00 3.5911316930699D-03
|
|
440 4.3900000000000D+00 3.5292191600180D-03
|
|
441 4.4000000000000D+00 3.4684177845571D-03
|
|
442 4.4100000000000D+00 3.4087067038615D-03
|
|
443 4.4200000000000D+00 3.3500654659652D-03
|
|
444 4.4300000000000D+00 3.2924740212201D-03
|
|
445 4.4400000000000D+00 3.2359127142255D-03
|
|
446 4.4500000000000D+00 3.1803622754943D-03
|
|
447 4.4600000000000D+00 3.1258038135726D-03
|
|
448 4.4700000000000D+00 3.0722188072689D-03
|
|
449 4.4800000000000D+00 3.0195890980044D-03
|
|
450 4.4900000000000D+00 2.9678968824999D-03
|
|
451 4.5000000000000D+00 2.9171247054178D-03
|
|
452 4.5100000000000D+00 2.8672554522039D-03
|
|
453 4.5200000000000D+00 2.8182723421345D-03
|
|
454 4.5300000000000D+00 2.7701589214698D-03
|
|
455 4.5400000000000D+00 2.7228990567954D-03
|
|
456 4.5500000000000D+00 2.6764769285690D-03
|
|
457 4.5600000000000D+00 2.6308770245901D-03
|
|
458 4.5700000000000D+00 2.5860841337818D-03
|
|
459 4.5800000000000D+00 2.5420833400615D-03
|
|
460 4.5900000000000D+00 2.4988600162871D-03
|
|
461 4.6000000000000D+00 2.4563998185571D-03
|
|
462 4.6100000000000D+00 2.4146886803117D-03
|
|
463 4.6200000000000D+00 2.3737128067329D-03
|
|
464 4.6300000000000D+00 2.3334586692465D-03
|
|
465 4.6400000000000D+00 2.2939130001093D-03
|
|
466 4.6500000000000D+00 2.2550627871712D-03
|
|
467 4.6600000000000D+00 2.2168952687621D-03
|
|
468 4.6700000000000D+00 2.1793979285334D-03
|
|
469 4.6800000000000D+00 2.1425584905472D-03
|
|
470 4.6900000000000D+00 2.1063649144322D-03
|
|
471 4.7000000000000D+00 2.0708053905949D-03
|
|
472 4.7100000000000D+00 2.0358683357207D-03
|
|
473 4.7200000000000D+00 2.0015423881131D-03
|
|
474 4.7300000000000D+00 1.9678164032535D-03
|
|
475 4.7400000000000D+00 1.9346794494570D-03
|
|
476 4.7500000000000D+00 1.9021208035977D-03
|
|
477 4.7600000000000D+00 1.8701299469223D-03
|
|
478 4.7700000000000D+00 1.8386965610794D-03
|
|
479 4.7800000000000D+00 1.8078105239785D-03
|
|
480 4.7900000000000D+00 1.7774619059173D-03
|
|
481 4.8000000000000D+00 1.7476409657448D-03
|
|
482 4.8100000000000D+00 1.7183381470799D-03
|
|
483 4.8200000000000D+00 1.6895440746909D-03
|
|
484 4.8300000000000D+00 1.6612495509012D-03
|
|
485 4.8400000000000D+00 1.6334455519980D-03
|
|
486 4.8500000000000D+00 1.6061232248068D-03
|
|
487 4.8600000000000D+00 1.5792738833107D-03
|
|
488 4.8700000000000D+00 1.5528890053032D-03
|
|
489 4.8800000000000D+00 1.5269602292511D-03
|
|
490 4.8900000000000D+00 1.5014793510489D-03
|
|
491 4.9000000000000D+00 1.4764383208982D-03
|
|
492 4.9100000000000D+00 1.4518292402774D-03
|
|
493 4.9200000000000D+00 1.4276443589598D-03
|
|
494 4.9300000000000D+00 1.4038760720519D-03
|
|
495 4.9400000000000D+00 1.3805169172651D-03
|
|
496 4.9500000000000D+00 1.3575595719972D-03
|
|
497 4.9600000000000D+00 1.3349968506122D-03
|
|
498 4.9700000000000D+00 1.3128217017583D-03
|
|
499 4.9800000000000D+00 1.2910272057376D-03
|
|
500 4.9900000000000D+00 1.2696065718843D-03
|
|
501 5.0000000000000D+00 1.2485531361829D-03
|
|
502 5.0100000000000D+00 1.2278603586566D-03
|
|
503 5.0200000000000D+00 1.2075218209846D-03
|
|
504 5.0300000000000D+00 1.1875312241311D-03
|
|
505 5.0400000000000D+00 1.1678823860214D-03
|
|
506 5.0500000000000D+00 1.1485692392226D-03
|
|
507 5.0600000000000D+00 1.1295858288532D-03
|
|
508 5.0700000000000D+00 1.1109263102602D-03
|
|
509 5.0800000000000D+00 1.0925849469209D-03
|
|
510 5.0900000000000D+00 1.0745561083470D-03
|
|
511 5.1000000000000D+00 1.0568342680304D-03
|
|
512 5.1100000000000D+00 1.0394140013929D-03
|
|
513 5.1200000000000D+00 1.0222899839384D-03
|
|
514 5.1300000000000D+00 1.0054569892037D-03
|
|
515 5.1400000000000D+00 9.8890988689763D-04
|
|
516 5.1500000000000D+00 9.7264364104923D-04
|
|
517 5.1600000000000D+00 9.5665330819162D-04
|
|
518 5.1700000000000D+00 9.4093403555024D-04
|
|
519 5.1800000000000D+00 9.2548105939664D-04
|
|
520 5.1900000000000D+00 9.1028970325825D-04
|
|
521 5.2000000000000D+00 8.9535537625405D-04
|
|
522 5.2100000000000D+00 8.8067357146076D-04
|
|
523 5.2200000000000D+00 8.6623986430544D-04
|
|
524 5.2300000000000D+00 8.5204991096688D-04
|
|
525 5.2400000000000D+00 8.3809944689444D-04
|
|
526 5.2500000000000D+00 8.2438428526394D-04
|
|
527 5.2600000000000D+00 8.1090031547460D-04
|
|
528 5.2700000000000D+00 7.9764350170976D-04
|
|
529 5.2800000000000D+00 7.8460988151322D-04
|
|
530 5.2900000000000D+00 7.7179556438127D-04
|
|
531 5.3000000000000D+00 7.5919673041482D-04
|
|
532 5.3100000000000D+00 7.4680962900930D-04
|
|
533 5.3200000000000D+00 7.3463057748285D-04
|
|
534 5.3300000000000D+00 7.2265595981079D-04
|
|
535 5.3400000000000D+00 7.1088222536385D-04
|
|
536 5.3500000000000D+00 6.9930588767074D-04
|
|
537 5.3600000000000D+00 6.8792352317718D-04
|
|
538 5.3700000000000D+00 6.7673177015666D-04
|
|
539 5.3800000000000D+00 6.6572732744558D-04
|
|
540 5.3900000000000D+00 6.5490695333274D-04
|
|
541 5.4000000000000D+00 6.4426746444015D-04
|
|
542 5.4100000000000D+00 6.3380573462615D-04
|
|
543 5.4200000000000D+00 6.2351869389143D-04
|
|
544 5.4300000000000D+00 6.1340332737257D-04
|
|
545 5.4400000000000D+00 6.0345667428868D-04
|
|
546 5.4500000000000D+00 5.9367582690709D-04
|
|
547 5.4600000000000D+00 5.8405792956234D-04
|
|
548 5.4700000000000D+00 5.7460017768238D-04
|
|
549 5.4800000000000D+00 5.6529981683094D-04
|
|
550 5.4900000000000D+00 5.5615414175610D-04
|
|
551 5.5000000000000D+00 5.4716049554483D-04
|
|
552 5.5100000000000D+00 5.3831626864457D-04
|
|
553 5.5200000000000D+00 5.2961889800634D-04
|
|
554 5.5300000000000D+00 5.2106586621977D-04
|
|
555 5.5400000000000D+00 5.1265470066504D-04
|
|
556 5.5500000000000D+00 5.0438297266682D-04
|
|
557 5.5600000000000D+00 4.9624829671271D-04
|
|
558 5.5700000000000D+00 4.8824832964841D-04
|
|
559 5.5800000000000D+00 4.8038076986712D-04
|
|
560 5.5900000000000D+00 4.7264335655332D-04
|
|
561 5.6000000000000D+00 4.6503386892885D-04
|
|
562 5.6100000000000D+00 4.5755012551360D-04
|
|
563 5.6200000000000D+00 4.5018998337835D-04
|
|
564 5.6300000000000D+00 4.4295133750160D-04
|
|
565 5.6400000000000D+00 4.3583212001160D-04
|
|
566 5.6500000000000D+00 4.2883029951440D-04
|
|
567 5.6600000000000D+00 4.2194388042618D-04
|
|
568 5.6700000000000D+00 4.1517090231548D-04
|
|
569 5.6800000000000D+00 4.0850943925458D-04
|
|
570 5.6900000000000D+00 4.0195759917774D-04
|
|
571 5.7000000000000D+00 3.9551352331412D-04
|
|
572 5.7100000000000D+00 3.8917538551811D-04
|
|
573 5.7200000000000D+00 3.8294139169230D-04
|
|
574 5.7300000000000D+00 3.7680977920172D-04
|
|
575 5.7400000000000D+00 3.7077881629946D-04
|
|
576 5.7500000000000D+00 3.6484680155578D-04
|
|
577 5.7600000000000D+00 3.5901206331421D-04
|
|
578 5.7700000000000D+00 3.5327295917339D-04
|
|
579 5.7800000000000D+00 3.4762787541508D-04
|
|
580 5.7900000000000D+00 3.4207522649720D-04
|
|
581 5.8000000000000D+00 3.3661345454190D-04
|
|
582 5.8100000000000D+00 3.3124102883351D-04
|
|
583 5.8200000000000D+00 3.2595644531688D-04
|
|
584 5.8300000000000D+00 3.2075822613130D-04
|
|
585 5.8400000000000D+00 3.1564491914525D-04
|
|
586 5.8500000000000D+00 3.1061509746268D-04
|
|
587 5.8600000000000D+00 3.0566735897838D-04
|
|
588 5.8700000000000D+00 3.0080032593019D-04
|
|
589 5.8800000000000D+00 2.9601264445979D-04
|
|
590 5.8900000000000D+00 2.9130298417277D-04
|
|
591 5.9000000000000D+00 2.8667003773352D-04
|
|
592 5.9100000000000D+00 2.8211252045585D-04
|
|
593 5.9200000000000D+00 2.7762916987106D-04
|
|
594 5.9300000000000D+00 2.7321874533884D-04
|
|
595 5.9400000000000D+00 2.6888002765535D-04
|
|
596 5.9500000000000D+00 2.6461181866853D-04
|
|
597 5.9600000000000D+00 2.6041294089356D-04
|
|
598 5.9700000000000D+00 2.5628223715423D-04
|
|
599 5.9800000000000D+00 2.5221857023184D-04
|
|
600 5.9900000000000D+00 2.4822082248072D-04
|
|
|
|
<INPUT>
|
|
ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential)
|
|
scalar-relativistic version 3.1.1 04/06/2015
|
|
|
|
|
|
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
|
|
C 6.00 1 2 4 psp8
|
|
#
|
|
# n l f energy (Ha)
|
|
1 0 2.00 -1.0046536D+01
|
|
2 0 2.00 -5.0533454D-01
|
|
2 1 2.00 -1.9423799D-01
|
|
#
|
|
# PSEUDOPOTENTIAL AND OPTIMIZATION
|
|
# lmax
|
|
1
|
|
#
|
|
# l, rc, ep, ncon, nbas, qcut
|
|
0 1.20 -0.51 4 7 9.00
|
|
1 1.25 -0.19 4 8 9.40
|
|
#
|
|
# LOCAL POTENTIAL
|
|
# lloc, lpopt, rc(5), dvloc0
|
|
4 5 1.20 0.00
|
|
#
|
|
# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
|
|
# l, nproj, debl
|
|
0 2 2.0000
|
|
1 2 1.5000
|
|
#
|
|
# MODEL CORE CHARGE
|
|
# icmod, fcfact, rcfact, rcfact
|
|
3 4.00 1.55
|
|
#
|
|
# 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>
|
|
|