mirror of https://gitlab.com/QEF/q-e.git
122 lines
9.1 KiB
Plaintext
122 lines
9.1 KiB
Plaintext
#z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV)
|
|
-7.87 0.0000 -1079.8692260 1079.8684014 -0.0008246
|
|
-7.73 -0.0000 -1072.8732623 1072.8740687 0.0008064
|
|
-7.60 0.0000 -1061.2105890 1061.2098171 -0.0007719
|
|
-7.47 -0.0000 -1044.8852492 1044.8859767 0.0007275
|
|
-7.33 0.0000 -1026.2256462 1026.2249769 -0.0006693
|
|
-7.20 -0.0000 -1007.5678903 1007.5684910 0.0006007
|
|
-7.07 0.0000 -988.9083884 988.9078661 -0.0005223
|
|
-6.93 -0.0000 -970.2505158 970.2509485 0.0004327
|
|
-6.80 0.0000 -951.5911456 951.5908066 -0.0003389
|
|
-6.67 -0.0000 -932.9331283 932.9333610 0.0002327
|
|
-6.53 0.0000 -914.2739147 914.2737854 -0.0001292
|
|
-6.40 -0.0000 -895.6157309 895.6157424 0.0000115
|
|
-6.27 -0.0000 -876.9566924 876.9567875 0.0000952
|
|
-6.13 0.0000 -858.2983272 858.2981086 -0.0002186
|
|
-6.00 -0.0000 -839.6394751 839.6397965 0.0003214
|
|
-5.87 0.0000 -820.9809211 820.9804766 -0.0004445
|
|
-5.73 -0.0000 -802.3222589 802.3227950 0.0005362
|
|
-5.60 0.0000 -783.6635164 783.6628635 -0.0006529
|
|
-5.47 -0.0000 -765.0050400 765.0057661 0.0007262
|
|
-5.33 0.0000 -746.3461171 746.3452874 -0.0008297
|
|
-5.20 -0.0000 -727.6878149 727.6887094 0.0008945
|
|
-5.07 0.0000 -709.0287271 709.0277929 -0.0009342
|
|
-4.93 -0.0000 -690.3705806 690.3716145 0.0010339
|
|
-4.80 0.0000 -671.7113503 671.7103696 -0.0009807
|
|
-4.67 -0.0000 -653.0533353 653.0544539 0.0011186
|
|
-4.53 0.0000 -634.3939910 634.3930275 -0.0009635
|
|
-4.40 -0.0000 -615.7360795 615.7372186 0.0011391
|
|
-4.27 0.0000 -597.0766562 597.0757749 -0.0008813
|
|
-4.13 -0.0000 -578.4188192 578.4199025 0.0010833
|
|
-4.00 0.0000 -559.7593588 559.7586169 -0.0007419
|
|
-3.87 0.0000 -541.1015727 541.1025032 0.0009305
|
|
-3.73 0.0001 -522.4421321 522.4415549 -0.0005772
|
|
-3.60 0.0001 -503.7843928 503.7850214 0.0006286
|
|
-3.47 0.0001 -485.1250583 485.1245865 -0.0004719
|
|
-3.33 0.0002 -466.4674134 466.4674611 0.0000477
|
|
-3.20 0.0004 -447.8083587 447.8077059 -0.0006528
|
|
-3.07 0.0006 -429.1509987 429.1498294 -0.0011693
|
|
-2.93 0.0009 -410.4926098 410.4909044 -0.0017054
|
|
-2.80 0.0015 -391.8360836 391.8321351 -0.0039485
|
|
-2.67 0.0024 -373.1793381 373.1741709 -0.0051672
|
|
-2.53 0.0039 -354.5251579 354.5143883 -0.0107697
|
|
-2.40 0.0062 -335.8725286 335.8574940 -0.0150346
|
|
-2.27 0.0101 -317.2246225 317.1965984 -0.0280241
|
|
-2.13 0.0162 -298.5825193 298.5408646 -0.0416547
|
|
-2.00 0.0260 -279.9511565 279.8787716 -0.0723849
|
|
-1.87 0.0415 -261.3359483 261.2242811 -0.1116672
|
|
-1.73 0.0666 -242.7471982 242.5609047 -0.1862935
|
|
-1.60 0.1059 -224.2006009 223.9077625 -0.2928383
|
|
-1.47 0.1679 -205.7208893 205.2429698 -0.4779195
|
|
-1.33 0.2655 -187.3477539 186.5913805 -0.7563734
|
|
-1.20 0.4194 -169.1421834 167.9248619 -1.2173214
|
|
-1.07 0.6570 -151.2023755 149.2753698 -1.9270057
|
|
-0.93 1.0175 -133.6767972 130.6061600 -3.0706372
|
|
-0.80 1.5551 -116.7939992 111.9605866 -4.8334125
|
|
-0.67 2.3310 -100.8899876 93.2839662 -7.6060214
|
|
-0.53 3.3478 -86.4494907 74.6451126 -11.8043781
|
|
-0.40 4.5240 -74.0986611 55.6805549 -18.4181062
|
|
-0.27 5.6541 -64.5607290 36.9510120 -27.6097170
|
|
-0.13 6.4312 -58.5193696 22.3700674 -36.1493021
|
|
0.00 6.6934 -56.4520115 16.7869638 -39.6650477
|
|
0.13 6.4312 -58.5193696 22.3700674 -36.1493021
|
|
0.27 5.6541 -64.5607290 36.9510120 -27.6097170
|
|
0.40 4.5240 -74.0986611 55.6805549 -18.4181062
|
|
0.53 3.3478 -86.4494907 74.6451126 -11.8043781
|
|
0.67 2.3310 -100.8899876 93.2839662 -7.6060214
|
|
0.80 1.5551 -116.7939992 111.9605866 -4.8334125
|
|
0.93 1.0175 -133.6767972 130.6061600 -3.0706372
|
|
1.07 0.6570 -151.2023755 149.2753698 -1.9270057
|
|
1.20 0.4194 -169.1421834 167.9248619 -1.2173214
|
|
1.33 0.2655 -187.3477539 186.5913805 -0.7563734
|
|
1.47 0.1679 -205.7208893 205.2429698 -0.4779195
|
|
1.60 0.1059 -224.2006009 223.9077625 -0.2928383
|
|
1.73 0.0666 -242.7471982 242.5609047 -0.1862935
|
|
1.87 0.0415 -261.3359483 261.2242811 -0.1116672
|
|
2.00 0.0260 -279.9511565 279.8787716 -0.0723849
|
|
2.13 0.0162 -298.5825193 298.5408646 -0.0416547
|
|
2.27 0.0101 -317.2246225 317.1965984 -0.0280241
|
|
2.40 0.0062 -335.8725286 335.8574940 -0.0150346
|
|
2.53 0.0039 -354.5251579 354.5143883 -0.0107697
|
|
2.67 0.0024 -373.1793381 373.1741709 -0.0051672
|
|
2.80 0.0015 -391.8360836 391.8321351 -0.0039485
|
|
2.93 0.0009 -410.4926098 410.4909044 -0.0017054
|
|
3.07 0.0006 -429.1509987 429.1498294 -0.0011693
|
|
3.20 0.0004 -447.8083587 447.8077059 -0.0006528
|
|
3.33 0.0002 -466.4674134 466.4674611 0.0000477
|
|
3.47 0.0001 -485.1250583 485.1245865 -0.0004719
|
|
3.60 0.0001 -503.7843928 503.7850214 0.0006286
|
|
3.73 0.0001 -522.4421321 522.4415549 -0.0005772
|
|
3.87 0.0000 -541.1015727 541.1025032 0.0009305
|
|
4.00 0.0000 -559.7593588 559.7586169 -0.0007419
|
|
4.13 -0.0000 -578.4188192 578.4199025 0.0010833
|
|
4.27 0.0000 -597.0766562 597.0757749 -0.0008813
|
|
4.40 -0.0000 -615.7360795 615.7372186 0.0011391
|
|
4.53 0.0000 -634.3939910 634.3930275 -0.0009635
|
|
4.67 -0.0000 -653.0533353 653.0544539 0.0011186
|
|
4.80 0.0000 -671.7113503 671.7103696 -0.0009807
|
|
4.93 -0.0000 -690.3705806 690.3716145 0.0010339
|
|
5.07 0.0000 -709.0287271 709.0277929 -0.0009342
|
|
5.20 -0.0000 -727.6878149 727.6887094 0.0008945
|
|
5.33 0.0000 -746.3461171 746.3452874 -0.0008297
|
|
5.47 -0.0000 -765.0050400 765.0057661 0.0007262
|
|
5.60 0.0000 -783.6635164 783.6628635 -0.0006529
|
|
5.73 -0.0000 -802.3222589 802.3227950 0.0005362
|
|
5.87 0.0000 -820.9809211 820.9804766 -0.0004445
|
|
6.00 -0.0000 -839.6394751 839.6397965 0.0003214
|
|
6.13 0.0000 -858.2983272 858.2981086 -0.0002186
|
|
6.27 -0.0000 -876.9566924 876.9567875 0.0000952
|
|
6.40 -0.0000 -895.6157309 895.6157424 0.0000115
|
|
6.53 0.0000 -914.2739147 914.2737854 -0.0001292
|
|
6.67 -0.0000 -932.9331283 932.9333610 0.0002327
|
|
6.80 0.0000 -951.5911456 951.5908066 -0.0003389
|
|
6.93 -0.0000 -970.2505158 970.2509485 0.0004327
|
|
7.07 0.0000 -988.9083884 988.9078661 -0.0005223
|
|
7.20 -0.0000 -1007.5678903 1007.5684910 0.0006007
|
|
7.33 0.0000 -1026.2256462 1026.2249769 -0.0006693
|
|
7.47 -0.0000 -1044.8852492 1044.8859767 0.0007275
|
|
7.60 0.0000 -1061.2105890 1061.2098171 -0.0007719
|
|
7.73 -0.0000 -1072.8732623 1072.8740687 0.0008064
|
|
7.87 0.0000 -1079.8692260 1079.8684014 -0.0008246
|
|
8.00 -0.0000 -1082.2026001 1082.2034333 0.0008332
|