mirror of https://github.com/abinit/abinit.git
3670 lines
274 KiB
Plaintext
3670 lines
274 KiB
Plaintext
Ti ONCVPSP-3.2.3.1 r_core= 1.35825 1.31050 1.66360
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22.0000 12.0000 170504 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 2.50000000 0.00000000 rchrg fchrg qchrg
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2 2 2 0 0 nproj
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1 1 extension_switch
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557 5.5600000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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558 5.5700000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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559 5.5800000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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560 5.5900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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588 5.8700000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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598 5.9700000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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599 5.9800000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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600 5.9900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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2 -5.1860904680026D+00 -1.4774506863434D+00
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4 3.0000000000000D-02 7.9835443773142D-04 -5.4029231950867D-04
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30 2.9000000000000D-01 5.1150871386182D-01 -2.4127568509111D-01
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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 -1.9208118583661D+01
|
|
2 1.0000000000000D-02 -1.9207309058650D+01
|
|
3 2.0000000000000D-02 -1.9204879523114D+01
|
|
4 3.0000000000000D-02 -1.9200833026456D+01
|
|
5 4.0000000000000D-02 -1.9195174038010D+01
|
|
6 5.0000000000000D-02 -1.9187908449201D+01
|
|
7 6.0000000000000D-02 -1.9179043407738D+01
|
|
8 7.0000000000000D-02 -1.9168587045447D+01
|
|
9 8.0000000000000D-02 -1.9156548161319D+01
|
|
10 9.0000000000000D-02 -1.9142935877879D+01
|
|
11 1.0000000000000D-01 -1.9127759284859D+01
|
|
12 1.1000000000000D-01 -1.9111027083030D+01
|
|
13 1.2000000000000D-01 -1.9092747239981D+01
|
|
14 1.3000000000000D-01 -1.9072926668221D+01
|
|
15 1.4000000000000D-01 -1.9051570934310D+01
|
|
16 1.5000000000000D-01 -1.9028684005866D+01
|
|
17 1.6000000000000D-01 -1.9004268041398D+01
|
|
18 1.7000000000000D-01 -1.8978323226142D+01
|
|
19 1.8000000000000D-01 -1.8950847655351D+01
|
|
20 1.9000000000000D-01 -1.8921837265152D+01
|
|
21 2.0000000000000D-01 -1.8891285809827D+01
|
|
22 2.1000000000000D-01 -1.8859184883590D+01
|
|
23 2.2000000000000D-01 -1.8825523984248D+01
|
|
24 2.3000000000000D-01 -1.8790290615801D+01
|
|
25 2.4000000000000D-01 -1.8753470426863D+01
|
|
26 2.5000000000000D-01 -1.8715047381769D+01
|
|
27 2.6000000000000D-01 -1.8675003961356D+01
|
|
28 2.7000000000000D-01 -1.8633321390525D+01
|
|
29 2.8000000000000D-01 -1.8589979889895D+01
|
|
30 2.9000000000000D-01 -1.8544958948970D+01
|
|
31 3.0000000000000D-01 -1.8498237618286D+01
|
|
32 3.1000000000000D-01 -1.8449794818000D+01
|
|
33 3.2000000000000D-01 -1.8399609660161D+01
|
|
34 3.3000000000000D-01 -1.8347661781652D+01
|
|
35 3.4000000000000D-01 -1.8293931684312D+01
|
|
36 3.5000000000000D-01 -1.8238401078255D+01
|
|
37 3.6000000000000D-01 -1.8181053223724D+01
|
|
38 3.7000000000000D-01 -1.8121873266206D+01
|
|
39 3.8000000000000D-01 -1.8060848558898D+01
|
|
40 3.9000000000000D-01 -1.7997968966122D+01
|
|
41 4.0000000000000D-01 -1.7933227141041D+01
|
|
42 4.1000000000000D-01 -1.7866618770839D+01
|
|
43 4.2000000000000D-01 -1.7798142783148D+01
|
|
44 4.3000000000000D-01 -1.7727801508014D+01
|
|
45 4.4000000000000D-01 -1.7655600791025D+01
|
|
46 4.5000000000000D-01 -1.7581550054720D+01
|
|
47 4.6000000000000D-01 -1.7505662307353D+01
|
|
48 4.7000000000000D-01 -1.7427954100193D+01
|
|
49 4.8000000000000D-01 -1.7348445436696D+01
|
|
50 4.9000000000000D-01 -1.7267159638967D+01
|
|
51 5.0000000000000D-01 -1.7184123178679D+01
|
|
52 5.1000000000000D-01 -1.7099365480964D+01
|
|
53 5.2000000000000D-01 -1.7012918710550D+01
|
|
54 5.3000000000000D-01 -1.6924817549581D+01
|
|
55 5.4000000000000D-01 -1.6835098976176D+01
|
|
56 5.5000000000000D-01 -1.6743802051768D+01
|
|
57 5.6000000000000D-01 -1.6650967723989D+01
|
|
58 5.7000000000000D-01 -1.6556638650159D+01
|
|
59 5.8000000000000D-01 -1.6460859044812D+01
|
|
60 5.9000000000000D-01 -1.6363674552896D+01
|
|
61 6.0000000000000D-01 -1.6265132148820D+01
|
|
62 6.1000000000000D-01 -1.6165280060150D+01
|
|
63 6.2000000000000D-01 -1.6064167713694D+01
|
|
64 6.3000000000000D-01 -1.5961845700944D+01
|
|
65 6.4000000000000D-01 -1.5858365759223D+01
|
|
66 6.5000000000000D-01 -1.5753780764614D+01
|
|
67 6.6000000000000D-01 -1.5648144732496D+01
|
|
68 6.7000000000000D-01 -1.5541512821515D+01
|
|
69 6.8000000000000D-01 -1.5433941336895D+01
|
|
70 6.9000000000000D-01 -1.5325487729150D+01
|
|
71 7.0000000000000D-01 -1.5216210584565D+01
|
|
72 7.1000000000000D-01 -1.5106169604191D+01
|
|
73 7.2000000000000D-01 -1.4995425568558D+01
|
|
74 7.3000000000000D-01 -1.4884040285912D+01
|
|
75 7.4000000000000D-01 -1.4772076522455D+01
|
|
76 7.5000000000000D-01 -1.4659597913728D+01
|
|
77 7.6000000000000D-01 -1.4546668857144D+01
|
|
78 7.7000000000000D-01 -1.4433354386313D+01
|
|
79 7.8000000000000D-01 -1.4319720028653D+01
|
|
80 7.9000000000000D-01 -1.4205831648271D+01
|
|
81 8.0000000000000D-01 -1.4091755276779D+01
|
|
82 8.1000000000000D-01 -1.3977556934953D+01
|
|
83 8.2000000000000D-01 -1.3863302448475D+01
|
|
84 8.3000000000000D-01 -1.3749057261021D+01
|
|
85 8.4000000000000D-01 -1.3634886247860D+01
|
|
86 8.5000000000000D-01 -1.3520853532958D+01
|
|
87 8.6000000000000D-01 -1.3407022312215D+01
|
|
88 8.7000000000000D-01 -1.3293454685043D+01
|
|
89 8.8000000000000D-01 -1.3180211496084D+01
|
|
90 8.9000000000000D-01 -1.3067352188313D+01
|
|
91 9.0000000000000D-01 -1.2954934668398D+01
|
|
92 9.1000000000000D-01 -1.2843015184658D+01
|
|
93 9.2000000000000D-01 -1.2731648217673D+01
|
|
94 9.3000000000000D-01 -1.2620886383234D+01
|
|
95 9.4000000000000D-01 -1.2510780347091D+01
|
|
96 9.5000000000000D-01 -1.2401378750814D+01
|
|
97 9.6000000000000D-01 -1.2292728147959D+01
|
|
98 9.7000000000000D-01 -1.2184872949699D+01
|
|
99 9.8000000000000D-01 -1.2077855379126D+01
|
|
100 9.9000000000000D-01 -1.1971715433439D+01
|
|
101 1.0000000000000D+00 -1.1866490853357D+01
|
|
102 1.0100000000000D+00 -1.1762217099205D+01
|
|
103 1.0200000000000D+00 -1.1658927333195D+01
|
|
104 1.0300000000000D+00 -1.1556652407578D+01
|
|
105 1.0400000000000D+00 -1.1455420858413D+01
|
|
106 1.0500000000000D+00 -1.1355258904799D+01
|
|
107 1.0600000000000D+00 -1.1256190453451D+01
|
|
108 1.0700000000000D+00 -1.1158237108569D+01
|
|
109 1.0800000000000D+00 -1.1061418186920D+01
|
|
110 1.0900000000000D+00 -1.0965750738050D+01
|
|
111 1.1000000000000D+00 -1.0871249569478D+01
|
|
112 1.1100000000000D+00 -1.0777927276680D+01
|
|
113 1.1200000000000D+00 -1.0685794277534D+01
|
|
114 1.1300000000000D+00 -1.0594858850806D+01
|
|
115 1.1400000000000D+00 -1.0505127178178D+01
|
|
116 1.1500000000000D+00 -1.0416603389125D+01
|
|
117 1.1600000000000D+00 -1.0329289607904D+01
|
|
118 1.1700000000000D+00 -1.0243186001763D+01
|
|
119 1.1800000000000D+00 -1.0158290829461D+01
|
|
120 1.1900000000000D+00 -1.0074600489062D+01
|
|
121 1.2000000000000D+00 -9.9921095640119D+00
|
|
122 1.2100000000000D+00 -9.9108108664922D+00
|
|
123 1.2200000000000D+00 -9.8306954770760D+00
|
|
124 1.2300000000000D+00 -9.7517527798362D+00
|
|
125 1.2400000000000D+00 -9.6739704929829D+00
|
|
126 1.2500000000000D+00 -9.5973346875067D+00
|
|
127 1.2600000000000D+00 -9.5218298075730D+00
|
|
128 1.2700000000000D+00 -9.4474387365945D+00
|
|
129 1.2800000000000D+00 -9.3741426218285D+00
|
|
130 1.2900000000000D+00 -9.3019209698086D+00
|
|
131 1.3000000000000D+00 -9.2307516652968D+00
|
|
132 1.3100000000000D+00 -9.1606143336749D+00
|
|
133 1.3200000000000D+00 -9.0914917798075D+00
|
|
134 1.3300000000000D+00 -9.0233716967962D+00
|
|
135 1.3400000000000D+00 -8.9562384353911D+00
|
|
136 1.3500000000000D+00 -8.8900698468968D+00
|
|
137 1.3600000000000D+00 -8.8248429524434D+00
|
|
138 1.3700000000000D+00 -8.7605382190850D+00
|
|
139 1.3800000000000D+00 -8.6971438346189D+00
|
|
140 1.3900000000000D+00 -8.6346435429983D+00
|
|
141 1.4000000000000D+00 -8.5730158878196D+00
|
|
142 1.4100000000000D+00 -8.5122430032186D+00
|
|
143 1.4200000000000D+00 -8.4523082039849D+00
|
|
144 1.4300000000000D+00 -8.3931947475539D+00
|
|
145 1.4400000000000D+00 -8.3348866096652D+00
|
|
146 1.4500000000000D+00 -8.2773683844671D+00
|
|
147 1.4600000000000D+00 -8.2206251689917D+00
|
|
148 1.4700000000000D+00 -8.1646425483410D+00
|
|
149 1.4800000000000D+00 -8.1094065714919D+00
|
|
150 1.4900000000000D+00 -8.0549037144523D+00
|
|
151 1.5000000000000D+00 -8.0011208491135D+00
|
|
152 1.5100000000000D+00 -7.9480452139759D+00
|
|
153 1.5200000000000D+00 -7.8956643856986D+00
|
|
154 1.5300000000000D+00 -7.8439662522443D+00
|
|
155 1.5400000000000D+00 -7.7929389878093D+00
|
|
156 1.5500000000000D+00 -7.7425710295696D+00
|
|
157 1.5600000000000D+00 -7.6928510564695D+00
|
|
158 1.5700000000000D+00 -7.6437679699346D+00
|
|
159 1.5800000000000D+00 -7.5953108773416D+00
|
|
160 1.5900000000000D+00 -7.5474690793495D+00
|
|
161 1.6000000000000D+00 -7.5002320497203D+00
|
|
162 1.6100000000000D+00 -7.4535894502638D+00
|
|
163 1.6200000000000D+00 -7.4075310572773D+00
|
|
164 1.6300000000000D+00 -7.3620466936767D+00
|
|
165 1.6400000000000D+00 -7.3171268818801D+00
|
|
166 1.6500000000000D+00 -7.2727623471884D+00
|
|
167 1.6600000000000D+00 -7.2289419954537D+00
|
|
168 1.6700000000000D+00 -7.1856533043388D+00
|
|
169 1.6800000000000D+00 -7.1428835554145D+00
|
|
170 1.6900000000000D+00 -7.1006205332079D+00
|
|
171 1.7000000000000D+00 -7.0588542872791D+00
|
|
172 1.7100000000000D+00 -7.0175766965632D+00
|
|
173 1.7200000000000D+00 -6.9767794379871D+00
|
|
174 1.7300000000000D+00 -6.9364539310518D+00
|
|
175 1.7400000000000D+00 -6.8965919289374D+00
|
|
176 1.7500000000000D+00 -6.8571854364251D+00
|
|
177 1.7600000000000D+00 -6.8182266188910D+00
|
|
178 1.7700000000000D+00 -6.7797078307342D+00
|
|
179 1.7800000000000D+00 -6.7416216038455D+00
|
|
180 1.7900000000000D+00 -6.7039606435434D+00
|
|
181 1.8000000000000D+00 -6.6667178249929D+00
|
|
182 1.8100000000000D+00 -6.6298861883747D+00
|
|
183 1.8200000000000D+00 -6.5934589344225D+00
|
|
184 1.8300000000000D+00 -6.5574294200040D+00
|
|
185 1.8400000000000D+00 -6.5217911538544D+00
|
|
186 1.8500000000000D+00 -6.4865377923424D+00
|
|
187 1.8600000000000D+00 -6.4516631353854D+00
|
|
188 1.8700000000000D+00 -6.4171611224056D+00
|
|
189 1.8800000000000D+00 -6.3830258283755D+00
|
|
190 1.8900000000000D+00 -6.3492514599198D+00
|
|
191 1.9000000000000D+00 -6.3158323514483D+00
|
|
192 1.9100000000000D+00 -6.2827629613223D+00
|
|
193 1.9200000000000D+00 -6.2500378680469D+00
|
|
194 1.9300000000000D+00 -6.2176517664243D+00
|
|
195 1.9400000000000D+00 -6.1855994637915D+00
|
|
196 1.9500000000000D+00 -6.1538758761480D+00
|
|
197 1.9600000000000D+00 -6.1224760244007D+00
|
|
198 1.9700000000000D+00 -6.0913950305496D+00
|
|
199 1.9800000000000D+00 -6.0606281139476D+00
|
|
200 1.9900000000000D+00 -6.0301705876346D+00
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457 4.5600000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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458 4.5700000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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462 4.6100000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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463 4.6200000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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464 4.6300000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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465 4.6400000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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466 4.6500000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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467 4.6600000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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535 5.3400000000000D+00 6.8160722651461D-03 6.8159736994984D-03 0.0000000000000D+00
|
|
536 5.3500000000000D+00 6.7318884557324D-03 6.7317899502786D-03 0.0000000000000D+00
|
|
537 5.3600000000000D+00 6.6487246773450D-03 6.6486262480179D-03 0.0000000000000D+00
|
|
538 5.3700000000000D+00 6.5665690498974D-03 6.5664707121879D-03 0.0000000000000D+00
|
|
539 5.3800000000000D+00 6.4854098188898D-03 6.4853115878561D-03 0.0000000000000D+00
|
|
540 5.3900000000000D+00 6.4052353544241D-03 6.4051372447009D-03 0.0000000000000D+00
|
|
541 5.4000000000000D+00 6.3260341502018D-03 6.3259361760088D-03 0.0000000000000D+00
|
|
542 5.4100000000000D+00 6.2477948225260D-03 6.2476969976768D-03 0.0000000000000D+00
|
|
543 5.4200000000000D+00 6.1705061093067D-03 6.1704084472170D-03 0.0000000000000D+00
|
|
544 5.4300000000000D+00 6.0941568690717D-03 6.0940593827678D-03 0.0000000000000D+00
|
|
545 5.4400000000000D+00 6.0187360799357D-03 6.0186387820625D-03 0.0000000000000D+00
|
|
546 5.4500000000000D+00 5.9442328386433D-03 5.9441357414728D-03 0.0000000000000D+00
|
|
547 5.4600000000000D+00 5.8706363595635D-03 5.8705394750019D-03 0.0000000000000D+00
|
|
548 5.4700000000000D+00 5.7979359736963D-03 5.7978393132924D-03 0.0000000000000D+00
|
|
549 5.4800000000000D+00 5.7261211276823D-03 5.7260247026345D-03 0.0000000000000D+00
|
|
550 5.4900000000000D+00 5.6551813828214D-03 5.6550852039857D-03 0.0000000000000D+00
|
|
551 5.5000000000000D+00 5.5851064140623D-03 5.5850104919593D-03 0.0000000000000D+00
|
|
552 5.5100000000000D+00 5.5158860090260D-03 5.5157903538480D-03 0.0000000000000D+00
|
|
553 5.5200000000000D+00 5.4475100670327D-03 5.4474146886509D-03 0.0000000000000D+00
|
|
554 5.5300000000000D+00 5.3799685981143D-03 5.3798735060855D-03 0.0000000000000D+00
|
|
555 5.5400000000000D+00 5.3132517220358D-03 5.3131569256095D-03 0.0000000000000D+00
|
|
556 5.5500000000000D+00 5.2473496673188D-03 5.2472551754434D-03 0.0000000000000D+00
|
|
557 5.5600000000000D+00 5.1822527702831D-03 5.1821585916129D-03 0.0000000000000D+00
|
|
558 5.5700000000000D+00 5.1179514740270D-03 5.1178576169281D-03 0.0000000000000D+00
|
|
559 5.5800000000000D+00 5.0544363275090D-03 5.0543428000660D-03 0.0000000000000D+00
|
|
560 5.5900000000000D+00 4.9916979845687D-03 4.9916047945905D-03 0.0000000000000D+00
|
|
561 5.6000000000000D+00 4.9297272029655D-03 4.9296343579915D-03 0.0000000000000D+00
|
|
562 5.6100000000000D+00 4.8685148434214D-03 4.8684223507276D-03 0.0000000000000D+00
|
|
563 5.6200000000000D+00 4.8080518686734D-03 4.8079597352780D-03 0.0000000000000D+00
|
|
564 5.6300000000000D+00 4.7483293425149D-03 4.7482375751839D-03 0.0000000000000D+00
|
|
565 5.6400000000000D+00 4.6893384288344D-03 4.6892470340875D-03 0.0000000000000D+00
|
|
566 5.6500000000000D+00 4.6310703907018D-03 4.6309793748176D-03 0.0000000000000D+00
|
|
567 5.6600000000000D+00 4.5735165894195D-03 4.5734259584411D-03 0.0000000000000D+00
|
|
568 5.6700000000000D+00 4.5166684835891D-03 4.5165782433292D-03 0.0000000000000D+00
|
|
569 5.6800000000000D+00 4.4605176281816D-03 4.4604277842277D-03 0.0000000000000D+00
|
|
570 5.6900000000000D+00 4.4050556736227D-03 4.4049662313422D-03 0.0000000000000D+00
|
|
571 5.7000000000000D+00 4.3502743648461D-03 4.3501853293915D-03 0.0000000000000D+00
|
|
572 5.7100000000000D+00 4.2961655403899D-03 4.2960769167034D-03 0.0000000000000D+00
|
|
573 5.7200000000000D+00 4.2427211314955D-03 4.2426329243137D-03 0.0000000000000D+00
|
|
574 5.7300000000000D+00 4.1899331611949D-03 4.1898453750539D-03 0.0000000000000D+00
|
|
575 5.7400000000000D+00 4.1377937434096D-03 4.1377063826494D-03 0.0000000000000D+00
|
|
576 5.7500000000000D+00 4.0862950820541D-03 4.0862081508228D-03 0.0000000000000D+00
|
|
577 5.7600000000000D+00 4.0354294701569D-03 4.0353429724157D-03 0.0000000000000D+00
|
|
578 5.7700000000000D+00 3.9851892889373D-03 3.9851032284643D-03 0.0000000000000D+00
|
|
579 5.7800000000000D+00 3.9355670069538D-03 3.9354813873488D-03 0.0000000000000D+00
|
|
580 5.7900000000000D+00 3.8865551792266D-03 3.8864700039148D-03 0.0000000000000D+00
|
|
581 5.8000000000000D+00 3.8381464463638D-03 3.8380617186000D-03 0.0000000000000D+00
|
|
582 5.8100000000000D+00 3.7903335336962D-03 3.7902492565691D-03 0.0000000000000D+00
|
|
583 5.8200000000000D+00 3.7431092504178D-03 3.7430254268536D-03 0.0000000000000D+00
|
|
584 5.8300000000000D+00 3.6964664887451D-03 3.6963831215115D-03 0.0000000000000D+00
|
|
585 5.8400000000000D+00 3.6503982230270D-03 3.6503153147370D-03 0.0000000000000D+00
|
|
586 5.8500000000000D+00 3.6048975089396D-03 3.6048150620551D-03 0.0000000000000D+00
|
|
587 5.8600000000000D+00 3.5599574826408D-03 3.5598754994762D-03 0.0000000000000D+00
|
|
588 5.8700000000000D+00 3.5155713599371D-03 3.5154898426630D-03 0.0000000000000D+00
|
|
589 5.8800000000000D+00 3.4717324354576D-03 3.4716513861044D-03 0.0000000000000D+00
|
|
590 5.8900000000000D+00 3.4284340818343D-03 3.4283535022952D-03 0.0000000000000D+00
|
|
591 5.9000000000000D+00 3.3856697489002D-03 3.3855896409350D-03 0.0000000000000D+00
|
|
592 5.9100000000000D+00 3.3434329628417D-03 3.3433533280796D-03 0.0000000000000D+00
|
|
593 5.9200000000000D+00 3.3017173254320D-03 3.3016381653754D-03 0.0000000000000D+00
|
|
594 5.9300000000000D+00 3.2605165132268D-03 3.2604378292541D-03 0.0000000000000D+00
|
|
595 5.9400000000000D+00 3.2198242767719D-03 3.2197460701405D-03 0.0000000000000D+00
|
|
596 5.9500000000000D+00 3.1796344398184D-03 3.1795567116681D-03 0.0000000000000D+00
|
|
597 5.9600000000000D+00 3.1399408985444D-03 3.1398636499000D-03 0.0000000000000D+00
|
|
598 5.9700000000000D+00 3.1007376207929D-03 3.1006608525671D-03 0.0000000000000D+00
|
|
599 5.9800000000000D+00 3.0620186452722D-03 3.0619423582687D-03 0.0000000000000D+00
|
|
600 5.9900000000000D+00 3.0237780808233D-03 3.0237022757397D-03 0.0000000000000D+00
|
|
<INPUT>
|
|
#
|
|
#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential)
|
|
#scalar-relativistic version 3.2.3 08/16/2016
|
|
#
|
|
#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
|
|
Ti 22.00 3 4 4 psp8
|
|
#
|
|
# n l f
|
|
1 0 2.00
|
|
2 0 2.00
|
|
2 1 6.00
|
|
3 0 2.00
|
|
3 1 6.00
|
|
3 2 2.00
|
|
4 0 2.00
|
|
#
|
|
# PSEUDOPOTENTIAL AND OPTIMIZATION
|
|
# lmax
|
|
2
|
|
#
|
|
# l, rc, ep, ncon, nbas, qcut
|
|
0 1.35000 -2.30174 4 8 8.60000
|
|
1 1.30000 -1.42811 4 8 9.00000
|
|
2 1.65000 -0.15651 4 8 9.00000
|
|
#
|
|
# LOCAL POTENTIAL
|
|
# lloc, lpopt, rc(5), dvloc0
|
|
4 5 1.30000 0.00000
|
|
#
|
|
# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
|
|
# l, nproj, debl
|
|
0 2 2.13758
|
|
1 2 2.00000
|
|
2 2 1.50000
|
|
#
|
|
# MODEL CORE CHARGE
|
|
# icmod, fcfact, rcfact
|
|
3 2.50000 1.40000
|
|
#
|
|
# 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>
|