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Program PWSCF v.6.7MaX starts on 13Jan2021 at 14:32:49
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 12 processors
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 12
WARNING: VELOCITIES FROM INPUT FILE WILL BE IGNORED
Using CP units for velocities
Message from routine scan_end:
No INFO block end statement, possibly corrupted file
After first step from input file, I will read from the CPV trajectory traj
SKIPPING STEP FROM INPUT FILE
STEP 953008 92.0659424800000
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 1594 1594 397 166158 166158 20754
Max 1596 1596 400 166168 166168 20760
Sum 19149 19149 4785 1993993 1993993 249087
bravais-lattice index = 1
lattice parameter (alat) = 29.3220 a.u.
unit-cell volume = 25210.5465 (a.u.)^3
number of atoms/cell = 375
number of atomic types = 2
number of electrons = 1000.00
number of Kohn-Sham states= 500
kinetic-energy cutoff = 70.0000 Ry
charge density cutoff = 280.0000 Ry
scf convergence threshold = 1.0E-11
mixing beta = 0.7000
number of iterations used = 8 plain mixing
energy convergence thresh.= 0.0E+00
force convergence thresh. = 0.0E+00
Exchange-correlation= SLA PW PBX PBC
( 1 4 3 4 0 0 0)
nstep = 50
celldm(1)= 29.322034 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
PseudoPot. # 1 for H read from file:
../pseudo/H_HSCV_PBE-1.0.upf
MD5 check sum: 9381039c3e76055a91507fe4cf572eb6
Pseudo is Norm-conserving, Zval = 1.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 2000 points, 0 beta functions with:
PseudoPot. # 2 for O read from file:
../pseudo/O_HSCV_PBE-1.0.upf
MD5 check sum: d1ac96ff7cc4673fd84f2420bd578511
Pseudo is Norm-conserving, Zval = 6.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 2000 points, 1 beta functions with:
l(1) = 0
atomic species valence mass pseudopotential
H 1.00 1.00000 H ( 1.00)
O 6.00 16.00000 O ( 1.00)
No symmetry found
Cartesian axes
site n. atom positions (alat units)
1 H tau( 1) = ( 0.6131426 0.6454365 0.3043490 )
2 H tau( 2) = ( 0.6894642 1.8044522 0.6674643 )
3 H tau( 3) = ( 0.0208298 -0.5107899 0.4001688 )
4 H tau( 4) = ( 0.5975841 0.5780845 -0.8735436 )
5 H tau( 5) = ( 0.6111357 1.7627276 0.7113587 )
6 H tau( 6) = ( 0.0954797 0.8099393 -0.3097134 )
7 H tau( 7) = ( 1.2458665 -0.2858545 -0.0675799 )
8 H tau( 8) = ( 0.8600780 -0.9248047 -0.3516261 )
9 H tau( 9) = ( 1.2864356 -0.3315598 0.0129049 )
10 H tau( 10) = ( -0.5422800 -0.9248829 0.0602969 )
11 H tau( 11) = ( 0.7732746 0.8754508 -0.0410538 )
12 H tau( 12) = ( 0.6231179 0.3976597 1.1449783 )
13 H tau( 13) = ( 0.1010222 -0.4500429 0.3900729 )
14 H tau( 14) = ( 0.5380720 0.5823792 -0.9569601 )
15 H tau( 15) = ( 0.2471332 -0.5635776 -1.5670735 )
16 H tau( 16) = ( 0.1509033 0.8333787 -0.3891301 )
17 H tau( 17) = ( 0.3980066 0.9366882 0.1038810 )
18 H tau( 18) = ( 0.3190923 0.9935043 0.0891571 )
19 H tau( 19) = ( 1.4075934 0.0757430 1.3023743 )
20 H tau( 20) = ( 0.5027457 -0.3663566 0.4327238 )
21 H tau( 21) = ( -0.4877579 -0.8601726 0.0130269 )
22 H tau( 22) = ( 0.6656965 0.8822014 0.2791387 )
23 H tau( 23) = ( 0.3449982 -0.5498005 -1.5424132 )
24 H tau( 24) = ( -0.5802698 0.8215517 -0.6436230 )
25 H tau( 25) = ( -0.5741957 0.9219024 -0.6189805 )
26 H tau( 26) = ( 0.5420016 -0.4594167 0.3983097 )
27 H tau( 27) = ( 0.6778694 0.8819917 -0.0739436 )
28 H tau( 28) = ( 1.2251997 -0.2437009 0.7787609 )
29 H tau( 29) = ( -0.6576244 -0.2343707 -0.7631803 )
30 H tau( 30) = ( -0.7045560 -0.1510495 -0.7389926 )
31 H tau( 31) = ( -0.1306764 0.1255358 1.0187192 )
32 H tau( 32) = ( 0.5284428 -0.1260503 -0.9145776 )
33 H tau( 33) = ( -0.8066208 1.0446864 -0.2312109 )
34 H tau( 34) = ( -0.0774902 0.2107361 1.0304514 )
35 H tau( 35) = ( 0.2340252 0.7940178 1.0453780 )
36 H tau( 36) = ( -0.1008134 -0.5346545 1.8381642 )
37 H tau( 37) = ( -0.8516849 -0.1300285 0.2714456 )
38 H tau( 38) = ( -0.5430577 -0.3790188 -0.1811998 )
39 H tau( 39) = ( 0.4744788 -0.2116727 -0.8963834 )
40 H tau( 40) = ( -0.1312589 -0.4563278 1.9045341 )
41 H tau( 41) = ( 1.3572746 0.0383678 1.2276020 )
42 H tau( 42) = ( -0.1799378 0.6177692 -0.7115540 )
43 H tau( 43) = ( -0.2662207 0.6370522 -0.7543299 )
44 H tau( 44) = ( -0.1497436 0.4716584 1.3492730 )
45 H tau( 45) = ( -0.9050654 -0.2029417 0.2227655 )
46 H tau( 46) = ( 0.1813641 0.8389681 1.1216319 )
47 H tau( 47) = ( 0.8079047 -0.7478732 0.8116874 )
48 H tau( 48) = ( -0.4648603 0.4907290 1.1711641 )
49 H tau( 49) = ( 1.5903224 1.4975949 0.9660179 )
50 H tau( 50) = ( 0.2872746 0.2405709 1.5703039 )
51 H tau( 51) = ( 1.5285305 1.5409918 0.8976502 )
52 H tau( 52) = ( -0.4857205 0.3869539 1.2074806 )
53 H tau( 53) = ( 0.1952080 0.2231527 0.9502849 )
54 H tau( 54) = ( 0.0369383 0.3647874 0.7538249 )
55 H tau( 55) = ( -0.0236389 0.3174529 0.8105336 )
56 H tau( 56) = ( 0.1958599 0.2946451 1.5818719 )
57 H tau( 57) = ( -0.0770468 -0.1513144 1.0022928 )
58 H tau( 58) = ( 0.0423609 -1.3012244 0.4733635 )
59 H tau( 59) = ( -0.3320492 1.1105835 0.7270044 )
60 H tau( 60) = ( 0.5566252 -0.0412265 0.8921136 )
61 H tau( 61) = ( -0.4157177 1.0841069 0.6779888 )
62 H tau( 62) = ( 0.2575366 0.2406859 0.7234870 )
63 H tau( 63) = ( 0.1124197 0.2143886 0.9009161 )
64 H tau( 64) = ( 0.6094701 0.0068752 0.8278598 )
65 H tau( 65) = ( 0.4381605 -0.1275317 0.9244236 )
66 H tau( 66) = ( 0.3806340 0.5716211 -0.0584386 )
67 H tau( 67) = ( 0.0904514 1.0746261 0.1328971 )
68 H tau( 68) = ( -1.1915330 -0.2762776 -0.2712615 )
69 H tau( 69) = ( 1.6732387 1.5080895 0.7079480 )
70 H tau( 70) = ( 0.1524539 0.9934779 0.3398130 )
71 H tau( 71) = ( 0.9546142 -0.2353355 0.3725488 )
72 H tau( 72) = ( 0.5044819 1.3081217 0.4790164 )
73 H tau( 73) = ( 0.2554515 1.0193832 0.3150606 )
74 H tau( 74) = ( 0.3455844 0.5280830 0.0293969 )
75 H tau( 75) = ( 0.0069546 1.0575140 0.0090629 )
76 H tau( 76) = ( 1.6632226 1.6003538 0.6708910 )
77 H tau( 77) = ( 0.4599480 0.2486643 0.0687296 )
78 H tau( 78) = ( -1.1974585 -0.2423632 -0.1826449 )
79 H tau( 79) = ( 0.0543400 0.9702364 -0.0035468 )
80 H tau( 80) = ( -0.1277979 1.3566479 1.1087842 )
81 H tau( 81) = ( 1.1753697 2.0182947 -0.5211844 )
82 H tau( 82) = ( 0.0606932 1.0805298 0.4214651 )
83 H tau( 83) = ( 0.1405448 1.0370137 0.2203482 )
84 H tau( 84) = ( 0.2399230 -0.2297707 -0.4912874 )
85 H tau( 85) = ( 1.0630860 -0.2197817 0.3708058 )
86 H tau( 86) = ( 0.3820168 0.0948892 -0.1594588 )
87 H tau( 87) = ( -0.2084723 1.4220767 1.0785462 )
88 H tau( 88) = ( 0.0298345 0.1325378 -0.1994907 )
89 H tau( 89) = ( -0.1997435 0.6527183 -0.0288149 )
90 H tau( 90) = ( 0.2922840 0.0606786 -0.1393975 )
91 H tau( 91) = ( -0.0280703 0.1745367 -0.1243782 )
92 H tau( 92) = ( 0.5072571 0.7936873 0.4548600 )
93 H tau( 93) = ( 0.6655080 1.4992557 -0.1460849 )
94 H tau( 94) = ( 0.7596927 1.4707616 -0.1743913 )
95 H tau( 95) = ( -0.7919040 1.1415859 -0.2027453 )
96 H tau( 96) = ( 0.3012960 1.0860127 0.4996054 )
97 H tau( 97) = ( 1.1586740 1.2326016 0.3735218 )
98 H tau( 98) = ( 0.5932549 0.7317292 0.4816349 )
99 H tau( 99) = ( -0.0966652 0.2473730 0.4309127 )
100 H tau( 100) = ( 1.1041991 1.1907041 0.2921288 )
101 H tau( 101) = ( 0.0493646 0.9808508 0.4501059 )
102 H tau( 102) = ( 0.1455032 0.5157388 1.7020236 )
103 H tau( 103) = ( -0.7174555 0.2479970 0.2985874 )
104 H tau( 104) = ( 0.0645606 0.5185039 1.6505117 )
105 H tau( 105) = ( 0.3297773 0.5023811 -0.6964332 )
106 H tau( 106) = ( -0.1436503 0.1727535 0.4880753 )
107 H tau( 107) = ( 0.3655819 1.1521652 0.4516672 )
108 H tau( 108) = ( -0.5515078 0.3273006 0.3387073 )
109 H tau( 109) = ( -0.1500201 1.4230515 1.2548906 )
110 H tau( 110) = ( -0.5350728 0.2615447 0.2583369 )
111 H tau( 111) = ( -0.0065601 0.7564089 0.1054382 )
112 H tau( 112) = ( 0.5373997 1.3824385 1.4204457 )
113 H tau( 113) = ( -0.5655605 0.7392521 0.7101609 )
114 H tau( 114) = ( -0.5809273 1.0908658 1.5718919 )
115 H tau( 115) = ( -0.5004357 1.1683633 0.7824940 )
116 H tau( 116) = ( 0.2912771 -0.3926431 0.3304074 )
117 H tau( 117) = ( -0.5810404 1.0203596 1.6431611 )
118 H tau( 118) = ( -0.5801132 0.7686335 0.8026190 )
119 H tau( 119) = ( -0.5579182 1.1334722 0.7088219 )
120 H tau( 120) = ( 0.8786502 0.5973288 0.1494778 )
121 H tau( 121) = ( 0.0382504 0.6960940 0.1743632 )
122 H tau( 122) = ( 0.9089682 0.5103080 0.1018038 )
123 H tau( 123) = ( 0.4382070 0.3063128 0.9994316 )
124 H tau( 124) = ( 0.4213770 0.9572647 0.8842698 )
125 H tau( 125) = ( 0.2284123 -0.3191329 0.3310161 )
126 H tau( 126) = ( 0.0511277 -0.3983641 0.5032083 )
127 H tau( 127) = ( 1.1735911 1.6651869 0.5480871 )
128 H tau( 128) = ( 0.5727849 0.8592782 0.3036045 )
129 H tau( 129) = ( 1.8136860 -0.8383331 -0.3458799 )
130 H tau( 130) = ( 1.6346438 0.3511296 -0.2081495 )
131 H tau( 131) = ( 1.9459187 0.3576343 -0.6355165 )
132 H tau( 132) = ( 1.6078818 0.7228964 0.2451159 )
133 H tau( 133) = ( -0.0261351 0.6159294 0.7294258 )
134 H tau( 134) = ( 0.6510196 -0.0679104 0.1399309 )
135 H tau( 135) = ( -0.2640746 0.7512117 0.4260799 )
136 H tau( 136) = ( 0.0019221 0.1087698 0.6650576 )
137 H tau( 137) = ( 0.0490049 0.0209183 0.6778604 )
138 H tau( 138) = ( -0.2262440 -1.0753149 -0.3293188 )
139 H tau( 139) = ( 0.9095214 -0.0432378 0.5007456 )
140 H tau( 140) = ( 0.6632907 -0.0884097 0.0457157 )
141 H tau( 141) = ( 0.9489040 -0.0058177 0.5891431 )
142 H tau( 142) = ( 0.3479654 0.3976015 0.1010115 )
143 H tau( 143) = ( 0.2887464 -0.6653217 0.8045842 )
144 H tau( 144) = ( 0.3459774 0.4745658 0.1634970 )
145 H tau( 145) = ( -0.2543566 0.6915761 0.5055828 )
146 H tau( 146) = ( -0.0119474 0.6413100 0.6251916 )
147 H tau( 147) = ( 0.6810979 0.6346462 0.9575312 )
148 H tau( 148) = ( 0.9362958 0.2028977 0.1755706 )
149 H tau( 149) = ( 0.8221702 0.7399507 -0.7162983 )
150 H tau( 150) = ( 0.6256119 0.0995225 0.9363023 )
151 H tau( 151) = ( 0.1746255 0.9299959 0.6889732 )
152 H tau( 152) = ( 0.9956238 0.2554315 0.1185733 )
153 H tau( 153) = ( 1.1000034 -0.5920338 0.5564323 )
154 H tau( 154) = ( 0.1950376 0.9991098 0.6242768 )
155 H tau( 155) = ( 0.6971729 0.1616251 0.8994616 )
156 H tau( 156) = ( 1.1166383 0.5106590 0.0155056 )
157 H tau( 157) = ( 1.2104478 -0.3346414 0.8017305 )
158 H tau( 158) = ( 0.1301011 0.5816677 0.2436016 )
159 H tau( 159) = ( 0.8419154 -0.7940920 0.9068646 )
160 H tau( 160) = ( 0.8395215 0.8469330 -0.7122166 )
161 H tau( 161) = ( 0.9603307 -0.6144456 0.9394882 )
162 H tau( 162) = ( 0.5250409 0.3090764 -0.1272215 )
163 H tau( 163) = ( 1.0551066 -0.6470529 0.4930701 )
164 H tau( 164) = ( 0.4362800 0.3369911 -0.1566742 )
165 H tau( 165) = ( 0.7393389 1.0870330 -0.9117955 )
166 H tau( 166) = ( 1.0349396 -0.6799227 0.9463036 )
167 H tau( 167) = ( 0.8035459 1.0911543 -0.8318985 )
168 H tau( 168) = ( 0.7732594 -0.4415573 0.6086807 )
169 H tau( 169) = ( 0.5942343 -0.8001575 1.2286809 )
170 H tau( 170) = ( 1.6380884 0.3426611 1.5730921 )
171 H tau( 171) = ( 1.1391125 0.2508469 1.1306795 )
172 H tau( 172) = ( 0.9373884 0.6416566 0.8732504 )
173 H tau( 173) = ( 0.4055937 1.4959858 0.6543593 )
174 H tau( 174) = ( 1.0376116 0.6061075 0.8848076 )
175 H tau( 175) = ( 0.2999620 -0.6050349 0.6176558 )
176 H tau( 176) = ( 0.7499285 0.9485534 1.3973860 )
177 H tau( 177) = ( 1.1132749 0.2539608 1.0321698 )
178 H tau( 178) = ( 0.9131387 -0.0677170 1.0429871 )
179 H tau( 179) = ( 1.3324599 0.2034254 0.7615467 )
180 H tau( 180) = ( 0.2431079 -0.5249149 0.6116497 )
181 H tau( 181) = ( 0.9460457 0.8970931 1.2604976 )
182 H tau( 182) = ( 0.8871198 0.9053134 1.1774482 )
183 H tau( 183) = ( 0.4988850 1.5137034 0.6813646 )
184 H tau( 184) = ( 0.8680273 -0.3945844 0.6185402 )
185 H tau( 185) = ( 0.1067285 0.5167430 0.1736439 )
186 H tau( 186) = ( 1.3809553 -0.3120764 1.1063467 )
187 H tau( 187) = ( 0.7554017 1.0232347 1.3394037 )
188 H tau( 188) = ( 0.7002704 0.7268493 0.9924037 )
189 H tau( 189) = ( 1.4423909 -0.3404853 1.1755037 )
190 H tau( 190) = ( 1.0610485 0.8127333 0.9394918 )
191 H tau( 191) = ( 0.0273763 1.2523124 0.6683216 )
192 H tau( 192) = ( -0.2971962 -0.0375591 -0.3977263 )
193 H tau( 193) = ( 0.6069176 2.4518340 0.3122442 )
194 H tau( 194) = ( 1.5033443 1.3622852 0.6465412 )
195 H tau( 195) = ( 1.6805684 0.0795712 0.5270556 )
196 H tau( 196) = ( 0.9958140 0.7398865 0.9183119 )
197 H tau( 197) = ( 1.1676837 0.9403915 0.8867415 )
198 H tau( 198) = ( 1.2229398 0.5014150 -0.1850745 )
199 H tau( 199) = ( 0.2437130 -0.1687361 -0.5786737 )
200 H tau( 200) = ( 0.7058802 0.2474977 0.2555374 )
201 H tau( 201) = ( 1.5880987 0.0462427 0.5472861 )
202 H tau( 202) = ( 0.0104402 1.2188748 0.5758185 )
203 H tau( 203) = ( 0.6736308 2.4954921 0.3813179 )
204 H tau( 204) = ( 1.1523361 0.5444648 -0.1283229 )
205 H tau( 205) = ( 0.6771686 0.2798151 0.1661977 )
206 H tau( 206) = ( 1.5113268 1.2633184 0.6381217 )
207 H tau( 207) = ( 1.6367556 0.2573755 -0.1678186 )
208 H tau( 208) = ( 1.1933231 0.8990810 0.9845012 )
209 H tau( 209) = ( 1.2475400 1.9482580 -0.4954513 )
210 H tau( 210) = ( 2.0227225 0.2945244 -0.6252887 )
211 H tau( 211) = ( 1.6134551 1.3388272 1.0700176 )
212 H tau( 212) = ( 0.3222478 -0.5869974 0.7445183 )
213 H tau( 213) = ( 0.3675728 0.7280088 0.5773577 )
214 H tau( 214) = ( -0.1172165 0.6213428 0.0184895 )
215 H tau( 215) = ( 0.8640294 1.3231056 0.6838336 )
216 H tau( 216) = ( 0.7506941 0.4835186 0.4754873 )
217 H tau( 217) = ( 0.7791203 1.3255336 0.6259447 )
218 H tau( 218) = ( 0.2204823 0.1512127 1.1639740 )
219 H tau( 219) = ( 0.4677219 0.7551668 0.5673489 )
220 H tau( 220) = ( 0.2840284 0.2101341 1.1218579 )
221 H tau( 221) = ( 1.4132366 0.5602210 -0.7032584 )
222 H tau( 222) = ( 0.3050572 0.3113754 0.3803334 )
223 H tau( 223) = ( 1.9747034 0.9312009 -0.1535463 )
224 H tau( 224) = ( 0.2132167 1.4502951 0.1166198 )
225 H tau( 225) = ( 0.1293424 1.3959667 0.0941713 )
226 H tau( 226) = ( 1.9679496 1.0190862 -0.2024630 )
227 H tau( 227) = ( 0.9774645 0.5801984 0.2829948 )
228 H tau( 228) = ( 0.8015775 0.5607411 0.4839614 )
229 H tau( 229) = ( 1.1300814 1.6026316 -0.0213179 )
230 H tau( 230) = ( 0.9536964 0.6539298 0.3486819 )
231 H tau( 231) = ( 0.4437987 -0.4807167 -0.2059453 )
232 H tau( 232) = ( 1.3759764 0.8702091 1.6611687 )
233 H tau( 233) = ( 1.4118571 0.9047810 1.7475104 )
234 H tau( 234) = ( 0.7400315 0.9590728 1.8087130 )
235 H tau( 235) = ( 1.2415994 1.6522766 0.4626392 )
236 H tau( 236) = ( 0.7713101 1.2590203 1.3953733 )
237 H tau( 237) = ( 0.9164596 1.0591706 1.2578050 )
238 H tau( 238) = ( -0.1908236 0.8534599 0.4356775 )
239 H tau( 239) = ( 0.5474054 1.1178557 0.3329231 )
240 H tau( 240) = ( 1.9346408 0.8041544 2.7247773 )
241 H tau( 241) = ( 0.3454890 1.2220463 0.9965316 )
242 H tau( 242) = ( 0.3171517 1.1241753 0.9717842 )
243 H tau( 243) = ( 0.7637740 1.3550071 1.3514383 )
244 H tau( 244) = ( 0.6120485 1.0502819 0.3907545 )
245 H tau( 245) = ( 0.8982598 1.1391426 1.3255407 )
246 H tau( 246) = ( 1.9871626 0.8499213 2.6407919 )
247 H tau( 247) = ( 0.8375834 0.9801319 1.8213740 )
248 H tau( 248) = ( 0.5313571 0.1499731 1.1834828 )
249 H tau( 249) = ( 1.6837278 0.3169225 1.4797972 )
250 H tau( 250) = ( -0.2265718 0.8921373 0.5263279 )
251 O tau( 251) = ( 0.4914952 -0.4211915 0.4035853 )
252 O tau( 252) = ( 0.8219356 -0.8855558 -0.3848636 )
253 O tau( 253) = ( 0.5386453 0.5751766 -0.8937482 )
254 O tau( 254) = ( 1.2414724 -0.2898847 -0.0036009 )
255 O tau( 255) = ( 0.1546555 0.8292323 -0.3260821 )
256 O tau( 256) = ( 0.3792123 0.9976278 0.1072258 )
257 O tau( 257) = ( -0.4989924 -0.8762859 0.0732232 )
258 O tau( 258) = ( 0.6661407 1.7447242 0.6885134 )
259 O tau( 259) = ( 0.0724593 -0.4904837 0.4300068 )
260 O tau( 260) = ( 0.3070992 -0.5767163 -1.5855122 )
261 O tau( 261) = ( 0.7175273 0.8458579 -0.0392886 )
262 O tau( 262) = ( 0.6170500 0.8427512 0.2633987 )
263 O tau( 263) = ( 1.3624802 0.0357965 1.2908190 )
264 O tau( 264) = ( 0.1330580 0.0841498 0.1763759 )
265 O tau( 265) = ( -0.0852424 0.1644053 0.9892611 )
266 O tau( 266) = ( -0.1504275 -0.5125796 1.8701440 )
267 O tau( 267) = ( -0.6867482 -0.2048809 -0.7129617 )
268 O tau( 268) = ( -0.8725928 -0.1910629 0.2772573 )
269 O tau( 269) = ( -0.2062149 0.6509906 -0.7539474 )
270 O tau( 270) = ( 1.2445211 -0.2860841 0.8192708 )
271 O tau( 271) = ( 0.4681111 -0.1509457 -0.9180154 )
272 O tau( 272) = ( 0.2303452 0.8489684 1.0865747 )
273 O tau( 273) = ( -0.8037496 1.0799670 -0.1796175 )
274 O tau( 274) = ( -0.1497830 0.4118144 1.3207354 )
275 O tau( 275) = ( -0.4555812 0.4414457 1.2131119 )
276 O tau( 276) = ( -0.0240583 0.3576435 0.7618835 )
277 O tau( 277) = ( 0.2546827 0.2797382 1.6092905 )
278 O tau( 278) = ( -0.1227609 -0.1194899 1.0407200 )
279 O tau( 279) = ( -0.3869614 1.0817315 0.7330771 )
280 O tau( 280) = ( 1.5868188 1.5454207 0.9255678 )
281 O tau( 281) = ( 0.2722856 0.2095199 0.7774003 )
282 O tau( 282) = ( 0.4616953 -0.0937721 0.8780633 )
283 O tau( 283) = ( 0.7154947 0.9728803 1.3428907 )
284 O tau( 284) = ( 0.6179300 -0.0166382 0.8848711 )
285 O tau( 285) = ( 0.0266340 1.0076492 0.0413683 )
286 O tau( 286) = ( -1.1513260 -0.2607718 -0.2247316 )
287 O tau( 287) = ( 0.2052700 0.9790437 0.3105489 )
288 O tau( 288) = ( -0.5430095 0.8667031 -0.6156175 )
289 O tau( 289) = ( 1.2321817 2.0064189 -0.4900570 )
290 O tau( 290) = ( 1.6587999 1.5401209 0.6550321 )
291 O tau( 291) = ( 0.0787081 1.0198416 0.4144708 )
292 O tau( 292) = ( 0.3667454 0.5800842 0.0030258 )
293 O tau( 293) = ( 0.3438231 1.1342381 0.5079990 )
294 O tau( 294) = ( 0.6941419 1.4639838 -0.1898396 )
295 O tau( 295) = ( -0.1233325 0.1902974 0.4289252 )
296 O tau( 296) = ( 0.5269270 0.7394481 0.4880487 )
297 O tau( 297) = ( 0.0217129 0.1858816 -0.1697225 )
298 O tau( 298) = ( -0.1615064 1.4158019 1.1158088 )
299 O tau( 299) = ( 1.1018392 1.2086611 0.3545420 )
300 O tau( 300) = ( -0.7101450 0.2502980 0.3605434 )
301 O tau( 301) = ( 0.1238951 0.5050314 1.6419922 )
302 O tau( 302) = ( 0.3566049 0.0592812 -0.1151930 )
303 O tau( 303) = ( -0.1401954 0.6337540 -0.0438224 )
304 O tau( 304) = ( 0.2364878 -0.3779230 0.3611251 )
305 O tau( 305) = ( 0.9170526 0.5772017 0.1075043 )
306 O tau( 306) = ( -0.5375137 0.7399677 0.7709990 )
307 O tau( 307) = ( -0.5570646 0.3231594 0.2757009 )
308 O tau( 308) = ( 0.4273796 0.3052576 1.0648650 )
309 O tau( 309) = ( -0.5467011 1.0705460 1.6256126 )
310 O tau( 310) = ( 0.0559617 -0.3419922 0.5284829 )
311 O tau( 311) = ( -0.5585975 1.1634804 0.7641711 )
312 O tau( 312) = ( 0.0238292 0.7550012 0.1595168 )
313 O tau( 313) = ( 1.0162972 -0.2570538 1.3924083 )
314 O tau( 314) = ( 0.4842795 1.3535499 1.4422461 )
315 O tau( 315) = ( 0.1375296 0.2430953 0.9516816 )
316 O tau( 316) = ( 1.6571234 0.3741001 1.0965850 )
317 O tau( 317) = ( 1.9749518 0.3232216 -0.5897321 )
318 O tau( 318) = ( -0.0393570 0.6019642 0.6658579 )
319 O tau( 319) = ( 1.6218330 0.6597410 0.2451225 )
320 O tau( 320) = ( 0.6211373 -0.0628279 0.0839500 )
321 O tau( 321) = ( -0.0108166 0.0491992 0.6798611 )
322 O tau( 322) = ( 1.1852225 -0.4487269 -0.1839949 )
323 O tau( 323) = ( 0.9605631 -0.0428870 0.5401838 )
324 O tau( 324) = ( -0.2997672 0.7192819 0.4663269 )
325 O tau( 325) = ( 0.8424815 0.7884262 -0.6778165 )
326 O tau( 326) = ( 1.1030952 -0.6470755 0.5373794 )
327 O tau( 327) = ( 0.9292538 0.2484825 0.1286853 )
328 O tau( 328) = ( 0.9712936 -0.6733644 0.9598520 )
329 O tau( 329) = ( 0.6942296 0.6648695 1.0098892 )
330 O tau( 330) = ( 1.1029862 0.5500982 -0.0369988 )
331 O tau( 331) = ( 0.1662849 0.9942963 0.6797053 )
332 O tau( 332) = ( 0.4654903 0.3187474 -0.1029273 )
333 O tau( 333) = ( 0.6389640 0.1615726 0.9269951 )
334 O tau( 334) = ( 0.0835629 0.5495930 0.2208280 )
335 O tau( 335) = ( 0.7975689 1.0740190 -0.8987504 )
336 O tau( 336) = ( 0.7992728 -0.7893462 0.8613973 )
337 O tau( 337) = ( 0.4479626 -0.4378191 -0.1604031 )
338 O tau( 338) = ( 1.0962174 0.2787219 1.0936721 )
339 O tau( 339) = ( 0.9013602 0.9319669 1.2328819 )
340 O tau( 340) = ( 1.6900223 0.3283763 1.5453372 )
341 O tau( 341) = ( 1.0001357 0.6458694 0.8498775 )
342 O tau( 342) = ( 0.3056731 -0.5408446 0.6113711 )
343 O tau( 343) = ( 0.4532487 1.4748170 0.6916503 )
344 O tau( 344) = ( 0.3104051 0.4426189 1.1206059 )
345 O tau( 345) = ( 1.3987531 -0.2993022 1.1627022 )
346 O tau( 346) = ( 0.8134751 -0.4012916 0.5788335 )
347 O tau( 347) = ( 0.2503848 -0.1679915 -0.5153196 )
348 O tau( 348) = ( 1.0100370 0.7863738 0.9632915 )
349 O tau( 349) = ( 0.6127881 2.4683466 0.3739190 )
350 O tau( 350) = ( 1.6498887 0.0301746 0.5424435 )
351 O tau( 351) = ( -0.2652334 -0.0908402 -0.3772881 )
352 O tau( 352) = ( 0.0262504 1.1991651 0.6352216 )
353 O tau( 353) = ( 0.6878209 0.2244854 0.1962963 )
354 O tau( 354) = ( 0.3080684 -0.6059342 0.8015570 )
355 O tau( 355) = ( 1.6083999 0.2927412 -0.2164547 )
356 O tau( 356) = ( 1.5262413 1.3151312 0.6065784 )
357 O tau( 357) = ( 1.1560214 0.8957002 0.9250052 )
358 O tau( 358) = ( 0.1460242 1.4607442 0.0980633 )
359 O tau( 359) = ( 0.9372514 0.5950230 0.3270961 )
360 O tau( 360) = ( 1.3636117 0.5392397 -0.7372763 )
361 O tau( 361) = ( 1.3670786 0.9109641 1.7085754 )
362 O tau( 362) = ( 0.2511596 0.2045518 1.1721872 )
363 O tau( 363) = ( 0.4149465 0.7657875 0.6018934 )
364 O tau( 364) = ( 1.9519044 0.9910238 -0.1488663 )
365 O tau( 365) = ( 0.8038299 1.3016408 0.6804098 )
366 O tau( 366) = ( 0.7775762 0.5262088 0.4327050 )
367 O tau( 367) = ( 0.5679876 1.0946879 0.3929620 )
368 O tau( 368) = ( 0.5331114 0.1776326 1.2391302 )
369 O tau( 369) = ( 1.2341338 1.6751775 0.5254250 )
370 O tau( 370) = ( -0.1943073 0.9042165 0.4712336 )
371 O tau( 371) = ( 1.9851983 0.8373723 2.7028790 )
372 O tau( 372) = ( 0.2945461 1.1836096 0.9859605 )
373 O tau( 373) = ( 0.7348480 1.3008642 1.3681661 )
374 O tau( 374) = ( 0.7841331 0.9905706 1.7822939 )
375 O tau( 375) = ( 0.8956655 1.1205099 1.2607203 )
number of k points= 1
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
Dense grid: 996997 G-vectors FFT dimensions: ( 160, 160, 160)
Estimated max dynamical RAM per process > 501.17 MB
Estimated total dynamical RAM > 5.87 GB
Initial potential from superposition of free atoms
starting charge 999.99754, renormalised to 1000.00000
Starting wfcs are 750 randomized atomic wfcs
charge density from previous step
total cpu time spent up to now is 8.5 secs
Self-consistent Calculation
iteration # 1 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-03, avg # of iterations = 3.0
total cpu time spent up to now is 28.1 secs
total energy = -4279.57466467 Ry
estimated scf accuracy < 40.42616170 Ry
iteration # 2 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.04E-03, avg # of iterations = 2.0
total cpu time spent up to now is 44.9 secs
total energy = -4291.43532022 Ry
estimated scf accuracy < 23.87853502 Ry
iteration # 3 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.39E-03, avg # of iterations = 2.0
total cpu time spent up to now is 60.4 secs
total energy = -4295.14076796 Ry
estimated scf accuracy < 0.35767971 Ry
iteration # 4 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.58E-05, avg # of iterations = 3.0
total cpu time spent up to now is 79.6 secs
total energy = -4295.29648631 Ry
estimated scf accuracy < 0.29288362 Ry
iteration # 5 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.93E-05, avg # of iterations = 2.0
total cpu time spent up to now is 92.3 secs
total energy = -4295.30309736 Ry
estimated scf accuracy < 0.07030456 Ry
iteration # 6 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.03E-06, avg # of iterations = 2.0
total cpu time spent up to now is 104.7 secs
total energy = -4295.30326276 Ry
estimated scf accuracy < 0.01932880 Ry
iteration # 7 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.93E-06, avg # of iterations = 2.0
total cpu time spent up to now is 117.7 secs
total energy = -4295.30285380 Ry
estimated scf accuracy < 0.00526504 Ry
iteration # 8 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.27E-07, avg # of iterations = 2.0
total cpu time spent up to now is 133.4 secs
total energy = -4295.30377216 Ry
estimated scf accuracy < 0.00036076 Ry
iteration # 9 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.61E-08, avg # of iterations = 2.0
total cpu time spent up to now is 148.6 secs
total energy = -4295.30382592 Ry
estimated scf accuracy < 0.00009654 Ry
iteration # 10 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.65E-09, avg # of iterations = 2.0
total cpu time spent up to now is 160.9 secs
total energy = -4295.30382253 Ry
estimated scf accuracy < 0.00002428 Ry
iteration # 11 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.43E-09, avg # of iterations = 2.0
total cpu time spent up to now is 176.3 secs
total energy = -4295.30382702 Ry
estimated scf accuracy < 0.00000051 Ry
iteration # 12 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.06E-11, avg # of iterations = 4.0
total cpu time spent up to now is 195.1 secs
total energy = -4295.30382718 Ry
estimated scf accuracy < 0.00000019 Ry
iteration # 13 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.94E-11, avg # of iterations = 3.0
total cpu time spent up to now is 210.3 secs
total energy = -4295.30382720 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 14 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.73E-12, avg # of iterations = 3.0
total cpu time spent up to now is 228.0 secs
total energy = -4295.30382720 Ry
estimated scf accuracy < 1.9E-09 Ry
iteration # 15 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.89E-13, avg # of iterations = 3.0
total cpu time spent up to now is 245.1 secs
total energy = -4295.30382721 Ry
estimated scf accuracy < 2.6E-10 Ry
iteration # 16 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 2.0
total cpu time spent up to now is 257.6 secs
total energy = -4295.30382721 Ry
estimated scf accuracy < 2.4E-11 Ry
iteration # 17 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 269.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 (124544 PWs) bands (ev):
-22.3094 -22.1477 -22.0569 -22.0262 -21.9836 -21.9765 -21.9089 -21.9069
-21.8677 -21.8279 -21.8018 -21.7852 -21.7567 -21.6754 -21.6692 -21.6558
-21.6418 -21.6304 -21.5726 -21.5511 -21.5410 -21.5317 -21.5229 -21.4947
-21.4911 -21.4571 -21.4315 -21.4129 -21.4046 -21.3821 -21.3623 -21.3424
-21.3333 -21.2921 -21.2751 -21.2656 -21.2612 -21.2408 -21.2344 -21.2061
-21.1903 -21.1771 -21.1749 -21.1510 -21.1398 -21.1280 -21.1223 -21.1049
-21.0982 -21.0838 -21.0652 -21.0598 -21.0440 -21.0339 -21.0217 -21.0079
-20.9983 -20.9848 -20.9821 -20.9774 -20.9648 -20.9558 -20.9379 -20.9259
-20.9227 -20.9217 -20.9009 -20.8952 -20.8793 -20.8675 -20.8521 -20.8475
-20.8369 -20.8118 -20.7988 -20.7801 -20.7774 -20.7565 -20.7420 -20.7291
-20.7217 -20.7075 -20.6978 -20.6919 -20.6783 -20.6551 -20.6515 -20.6351
-20.6263 -20.6169 -20.5915 -20.5847 -20.5574 -20.5422 -20.5125 -20.5071
-20.4969 -20.4659 -20.4527 -20.4379 -20.4159 -20.4082 -20.4008 -20.3978
-20.3729 -20.3495 -20.3283 -20.3153 -20.2984 -20.2562 -20.2118 -20.1661
-20.1212 -20.1190 -20.0159 -20.0029 -19.9970 -19.9782 -19.9685 -19.9385
-19.7501 -19.6982 -19.6515 -19.3741 -18.9791 -10.4858 -10.1071 -10.0964
-9.9979 -9.9705 -9.9534 -9.8938 -9.8716 -9.8376 -9.7910 -9.7742
-9.7656 -9.7196 -9.6821 -9.6378 -9.5961 -9.5851 -9.5749 -9.5435
-9.5232 -9.5125 -9.4870 -9.4710 -9.4689 -9.4386 -9.4235 -9.3806
-9.3731 -9.3441 -9.3313 -9.3191 -9.3002 -9.2644 -9.2571 -9.2404
-9.2235 -9.2083 -9.1873 -9.1721 -9.1664 -9.1616 -9.1338 -9.1272
-9.1119 -9.0975 -9.0905 -9.0749 -9.0448 -9.0334 -9.0166 -9.0049
-9.0017 -8.9991 -8.9878 -8.9771 -8.9669 -8.9579 -8.9307 -8.9181
-8.9084 -8.8828 -8.8667 -8.8546 -8.8487 -8.8435 -8.8225 -8.8139
-8.8017 -8.7864 -8.7775 -8.7707 -8.7623 -8.7460 -8.7393 -8.7284
-8.7086 -8.7049 -8.6973 -8.6700 -8.6438 -8.6353 -8.6287 -8.6192
-8.5989 -8.5895 -8.5586 -8.5523 -8.5379 -8.5315 -8.5186 -8.5130
-8.4860 -8.4815 -8.4511 -8.4375 -8.4269 -8.4090 -8.3866 -8.3725
-8.3578 -8.3499 -8.3417 -8.3275 -8.3156 -8.3119 -8.2993 -8.2641
-8.2491 -8.2021 -8.1793 -8.1572 -8.1407 -8.1134 -8.1013 -8.0563
-8.0381 -8.0309 -7.9499 -7.8164 -7.7770 -7.7697 -7.7455 -7.7337
-7.5568 -7.4176 -7.1118 -7.0957 -6.8291 -6.7945 -6.7789 -6.7531
-6.7389 -6.6770 -6.6540 -6.6345 -6.6190 -6.5941 -6.5491 -6.5283
-6.4850 -6.4613 -6.4473 -6.4238 -6.4062 -6.3890 -6.3388 -6.2844
-6.2665 -6.2650 -6.2189 -6.2033 -6.1955 -6.1621 -6.1557 -6.1109
-6.0822 -6.0694 -6.0233 -5.9973 -5.9938 -5.9584 -5.9534 -5.9340
-5.9300 -5.8907 -5.8562 -5.8301 -5.8200 -5.7940 -5.7719 -5.7437
-5.7174 -5.7071 -5.6580 -5.6527 -5.6281 -5.6173 -5.5960 -5.5828
-5.5630 -5.5400 -5.5289 -5.5062 -5.5001 -5.4896 -5.4708 -5.4465
-5.4253 -5.3969 -5.3863 -5.3740 -5.3525 -5.3472 -5.3328 -5.3084
-5.2977 -5.2745 -5.2641 -5.2474 -5.2238 -5.1967 -5.1917 -5.1742
-5.1519 -5.1380 -5.1160 -5.0954 -5.0860 -5.0697 -5.0625 -5.0311
-5.0005 -4.9860 -4.9556 -4.9403 -4.9312 -4.8986 -4.8888 -4.8813
-4.8632 -4.8363 -4.8170 -4.7918 -4.7447 -4.7266 -4.6995 -4.6772
-4.6531 -4.6415 -4.6229 -4.6099 -4.5979 -4.5715 -4.5538 -4.5508
-4.5069 -4.4943 -4.4757 -4.4533 -4.4013 -4.3296 -4.2952 -4.2818
-4.2513 -4.2392 -4.2220 -4.1431 -4.0954 -4.0631 -4.0357 -4.0077
-3.9595 -3.9427 -3.9284 -3.9114 -3.8648 -3.8494 -3.8284 -3.8090
-3.7918 -3.7864 -3.7702 -3.7510 -3.7332 -3.7276 -3.7227 -3.7148
-3.7005 -3.6820 -3.6751 -3.6614 -3.6577 -3.6360 -3.6323 -3.6149
-3.6101 -3.5956 -3.5950 -3.5804 -3.5708 -3.5583 -3.5551 -3.5304
-3.5294 -3.5162 -3.5042 -3.4975 -3.4917 -3.4864 -3.4746 -3.4734
-3.4667 -3.4598 -3.4539 -3.4423 -3.4211 -3.4058 -3.3982 -3.3921
-3.3752 -3.3654 -3.3492 -3.3429 -3.3376 -3.3262 -3.3168 -3.3143
-3.3053 -3.2914 -3.2806 -3.2689 -3.2633 -3.2501 -3.2487 -3.2468
-3.2430 -3.2304 -3.2198 -3.2035 -3.1988 -3.1838 -3.1675 -3.1604
-3.1430 -3.1201 -3.1054 -3.0992 -3.0889 -3.0797 -3.0718 -3.0579
-3.0323 -3.0228 -3.0177 -3.0062 -3.0030 -2.9873 -2.9822 -2.9642
-2.9588 -2.9466 -2.9289 -2.9270 -2.9155 -2.9034 -2.8997 -2.8875
-2.8814 -2.8736 -2.8582 -2.8301 -2.8263 -2.8187 -2.8131 -2.8059
-2.7990 -2.7755 -2.7157 -2.6894 -2.6619 -2.6570 -2.6396 -2.6268
-2.6063 -2.5759 -2.5557 -2.5227 -2.4735 -2.4406 -2.4367 -2.3703
-2.2434 -2.1411 -2.0110 -1.5082
highest occupied level (ev): -1.5082
! total energy = -4295.30382721 Ry
estimated scf accuracy < 4.8E-12 Ry
convergence has been achieved in 17 iterations
charge density from previous step
total cpu time spent up to now is 270.0 secs
Self-consistent Calculation
iteration # 1 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-07, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.82E-09, avg # of iterations = 2.0
total cpu time spent up to now is 299.1 secs
total energy = -4295.30379548 Ry
estimated scf accuracy < 0.00006391 Ry
iteration # 2 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.39E-09, avg # of iterations = 3.0
total cpu time spent up to now is 316.4 secs
total energy = -4295.30380874 Ry
estimated scf accuracy < 0.00000952 Ry
iteration # 3 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.52E-10, avg # of iterations = 3.0
total cpu time spent up to now is 334.1 secs
total energy = -4295.30381103 Ry
estimated scf accuracy < 0.00000147 Ry
iteration # 4 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.47E-10, avg # of iterations = 3.0
total cpu time spent up to now is 350.4 secs
total energy = -4295.30381130 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 5 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.26E-12, avg # of iterations = 4.0
total cpu time spent up to now is 368.7 secs
total energy = -4295.30381131 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 6 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.34E-12, avg # of iterations = 4.0
total cpu time spent up to now is 384.7 secs
total energy = -4295.30381132 Ry
estimated scf accuracy < 2.0E-09 Ry
iteration # 7 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.97E-13, avg # of iterations = 4.0
total cpu time spent up to now is 403.0 secs
total energy = -4295.30381132 Ry
estimated scf accuracy < 3.6E-10 Ry
iteration # 8 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 2.0
total cpu time spent up to now is 416.3 secs
total energy = -4295.30381132 Ry
estimated scf accuracy < 5.3E-11 Ry
iteration # 9 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 428.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 (124544 PWs) bands (ev):
-22.3109 -22.1468 -22.0587 -22.0258 -21.9840 -21.9779 -21.9087 -21.9066
-21.8697 -21.8285 -21.8025 -21.7854 -21.7563 -21.6756 -21.6693 -21.6559
-21.6422 -21.6311 -21.5727 -21.5509 -21.5414 -21.5315 -21.5222 -21.4948
-21.4918 -21.4570 -21.4314 -21.4131 -21.4047 -21.3823 -21.3625 -21.3425
-21.3335 -21.2919 -21.2757 -21.2658 -21.2611 -21.2425 -21.2346 -21.2059
-21.1897 -21.1774 -21.1755 -21.1513 -21.1400 -21.1285 -21.1222 -21.1048
-21.0993 -21.0836 -21.0655 -21.0598 -21.0439 -21.0339 -21.0214 -21.0081
-20.9980 -20.9853 -20.9820 -20.9770 -20.9649 -20.9557 -20.9377 -20.9262
-20.9226 -20.9223 -20.9011 -20.8952 -20.8791 -20.8669 -20.8523 -20.8469
-20.8367 -20.8119 -20.7988 -20.7799 -20.7775 -20.7569 -20.7419 -20.7293
-20.7216 -20.7072 -20.6976 -20.6919 -20.6782 -20.6553 -20.6519 -20.6350
-20.6266 -20.6169 -20.5916 -20.5827 -20.5563 -20.5422 -20.5135 -20.5079
-20.4971 -20.4662 -20.4524 -20.4383 -20.4166 -20.4085 -20.4009 -20.3978
-20.3728 -20.3497 -20.3291 -20.3156 -20.2987 -20.2548 -20.2113 -20.1659
-20.1202 -20.1194 -20.0162 -20.0018 -19.9974 -19.9787 -19.9673 -19.9382
-19.7498 -19.6992 -19.6501 -19.3730 -18.9793 -10.4867 -10.1063 -10.0957
-9.9985 -9.9717 -9.9525 -9.8941 -9.8724 -9.8392 -9.7901 -9.7747
-9.7677 -9.7193 -9.6816 -9.6378 -9.5948 -9.5849 -9.5751 -9.5440
-9.5241 -9.5126 -9.4879 -9.4718 -9.4687 -9.4383 -9.4236 -9.3806
-9.3731 -9.3442 -9.3311 -9.3185 -9.2993 -9.2640 -9.2571 -9.2405
-9.2230 -9.2087 -9.1877 -9.1712 -9.1659 -9.1618 -9.1332 -9.1270
-9.1119 -9.0978 -9.0905 -9.0750 -9.0450 -9.0335 -9.0166 -9.0047
-9.0016 -8.9992 -8.9876 -8.9774 -8.9650 -8.9582 -8.9306 -8.9181
-8.9084 -8.8830 -8.8670 -8.8545 -8.8490 -8.8443 -8.8224 -8.8140
-8.8022 -8.7867 -8.7777 -8.7710 -8.7628 -8.7469 -8.7394 -8.7286
-8.7088 -8.7049 -8.6981 -8.6702 -8.6434 -8.6357 -8.6283 -8.6192
-8.5990 -8.5894 -8.5589 -8.5526 -8.5377 -8.5317 -8.5185 -8.5120
-8.4863 -8.4822 -8.4520 -8.4377 -8.4269 -8.4097 -8.3870 -8.3732
-8.3576 -8.3501 -8.3412 -8.3271 -8.3162 -8.3118 -8.2990 -8.2641
-8.2491 -8.2014 -8.1792 -8.1576 -8.1414 -8.1134 -8.1019 -8.0566
-8.0391 -8.0311 -7.9493 -7.8172 -7.7770 -7.7696 -7.7456 -7.7328
-7.5574 -7.4172 -7.1122 -7.0961 -6.8290 -6.7944 -6.7790 -6.7531
-6.7392 -6.6770 -6.6537 -6.6347 -6.6187 -6.5943 -6.5491 -6.5281
-6.4850 -6.4612 -6.4474 -6.4238 -6.4060 -6.3890 -6.3390 -6.2844
-6.2665 -6.2650 -6.2191 -6.2031 -6.1954 -6.1620 -6.1557 -6.1107
-6.0818 -6.0692 -6.0234 -5.9973 -5.9937 -5.9584 -5.9532 -5.9340
-5.9301 -5.8908 -5.8561 -5.8299 -5.8200 -5.7940 -5.7718 -5.7436
-5.7174 -5.7070 -5.6582 -5.6528 -5.6281 -5.6173 -5.5962 -5.5829
-5.5630 -5.5401 -5.5290 -5.5063 -5.5002 -5.4896 -5.4709 -5.4466
-5.4251 -5.3971 -5.3864 -5.3744 -5.3526 -5.3474 -5.3330 -5.3086
-5.2977 -5.2747 -5.2641 -5.2473 -5.2239 -5.1969 -5.1918 -5.1742
-5.1519 -5.1381 -5.1159 -5.0953 -5.0860 -5.0698 -5.0625 -5.0312
-5.0006 -4.9861 -4.9558 -4.9404 -4.9312 -4.8987 -4.8891 -4.8812
-4.8634 -4.8361 -4.8170 -4.7918 -4.7446 -4.7265 -4.6994 -4.6772
-4.6531 -4.6417 -4.6229 -4.6100 -4.5980 -4.5715 -4.5540 -4.5508
-4.5070 -4.4942 -4.4754 -4.4532 -4.4012 -4.3296 -4.2951 -4.2816
-4.2517 -4.2396 -4.2217 -4.1434 -4.0956 -4.0631 -4.0356 -4.0075
-3.9596 -3.9431 -3.9287 -3.9112 -3.8649 -3.8494 -3.8283 -3.8090
-3.7919 -3.7864 -3.7704 -3.7511 -3.7335 -3.7275 -3.7228 -3.7148
-3.7006 -3.6821 -3.6750 -3.6616 -3.6577 -3.6358 -3.6325 -3.6150
-3.6101 -3.5956 -3.5950 -3.5802 -3.5706 -3.5582 -3.5550 -3.5305
-3.5295 -3.5161 -3.5042 -3.4976 -3.4916 -3.4865 -3.4746 -3.4735
-3.4667 -3.4598 -3.4541 -3.4424 -3.4211 -3.4057 -3.3982 -3.3920
-3.3752 -3.3654 -3.3492 -3.3430 -3.3375 -3.3262 -3.3166 -3.3145
-3.3053 -3.2913 -3.2805 -3.2688 -3.2631 -3.2498 -3.2488 -3.2468
-3.2432 -3.2308 -3.2198 -3.2034 -3.1987 -3.1834 -3.1677 -3.1604
-3.1430 -3.1202 -3.1053 -3.0993 -3.0889 -3.0797 -3.0717 -3.0582
-3.0324 -3.0226 -3.0175 -3.0061 -3.0029 -2.9872 -2.9820 -2.9642
-2.9588 -2.9469 -2.9289 -2.9269 -2.9155 -2.9035 -2.8996 -2.8874
-2.8815 -2.8737 -2.8583 -2.8302 -2.8263 -2.8189 -2.8130 -2.8057
-2.7989 -2.7752 -2.7158 -2.6892 -2.6621 -2.6577 -2.6398 -2.6263
-2.6062 -2.5760 -2.5558 -2.5228 -2.4736 -2.4404 -2.4366 -2.3702
-2.2428 -2.1405 -2.0106 -1.5080
highest occupied level (ev): -1.5080
! total energy = -4295.30381132 Ry
estimated scf accuracy < 3.4E-12 Ry
convergence has been achieved in 9 iterations
ROUTINE_ZERO BEGINNING
check_charge 500.000000000000
zero_current : 15.49s CPU 15.67s WALL ( 1 calls)
ZERO CURRENT CALCULATED
routine_zero : 15.49s CPU 15.68s WALL ( 1 calls)
calcolo_i : 11.30s CPU 12.28s WALL ( 1 calls)
IONIC CURRENT CALCULATED
charge density from previous step
total cpu time spent up to now is 457.2 secs
Self-consistent Calculation
iteration # 1 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-07, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.83E-09, avg # of iterations = 2.0
total cpu time spent up to now is 486.5 secs
total energy = -4295.30376203 Ry
estimated scf accuracy < 0.00006387 Ry
iteration # 2 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.39E-09, avg # of iterations = 3.0
total cpu time spent up to now is 502.8 secs
total energy = -4295.30377528 Ry
estimated scf accuracy < 0.00000948 Ry
iteration # 3 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.48E-10, avg # of iterations = 3.0
total cpu time spent up to now is 519.2 secs
total energy = -4295.30377756 Ry
estimated scf accuracy < 0.00000147 Ry
iteration # 4 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.47E-10, avg # of iterations = 3.0
total cpu time spent up to now is 534.1 secs
total energy = -4295.30377783 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 5 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.26E-12, avg # of iterations = 4.0
total cpu time spent up to now is 551.3 secs
total energy = -4295.30377784 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 6 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.35E-12, avg # of iterations = 4.0
total cpu time spent up to now is 566.2 secs
total energy = -4295.30377785 Ry
estimated scf accuracy < 2.0E-09 Ry
iteration # 7 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.96E-13, avg # of iterations = 4.0
total cpu time spent up to now is 583.3 secs
total energy = -4295.30377785 Ry
estimated scf accuracy < 3.6E-10 Ry
iteration # 8 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 2.0
total cpu time spent up to now is 595.8 secs
total energy = -4295.30377785 Ry
estimated scf accuracy < 5.3E-11 Ry
iteration # 9 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 606.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 (124544 PWs) bands (ev):
-22.3123 -22.1460 -22.0604 -22.0255 -21.9844 -21.9792 -21.9085 -21.9063
-21.8717 -21.8291 -21.8033 -21.7855 -21.7558 -21.6757 -21.6693 -21.6559
-21.6425 -21.6318 -21.5728 -21.5507 -21.5417 -21.5314 -21.5215 -21.4952
-21.4923 -21.4568 -21.4314 -21.4132 -21.4048 -21.3825 -21.3626 -21.3425
-21.3336 -21.2917 -21.2763 -21.2661 -21.2611 -21.2441 -21.2349 -21.2057
-21.1891 -21.1778 -21.1762 -21.1517 -21.1402 -21.1291 -21.1219 -21.1046
-21.1004 -21.0833 -21.0657 -21.0599 -21.0438 -21.0339 -21.0211 -21.0082
-20.9976 -20.9859 -20.9819 -20.9766 -20.9650 -20.9555 -20.9375 -20.9264
-20.9229 -20.9226 -20.9013 -20.8952 -20.8789 -20.8663 -20.8526 -20.8463
-20.8365 -20.8121 -20.7988 -20.7798 -20.7775 -20.7573 -20.7419 -20.7295
-20.7214 -20.7070 -20.6974 -20.6918 -20.6780 -20.6556 -20.6523 -20.6349
-20.6269 -20.6169 -20.5917 -20.5807 -20.5553 -20.5420 -20.5146 -20.5087
-20.4973 -20.4664 -20.4521 -20.4388 -20.4174 -20.4089 -20.4009 -20.3977
-20.3727 -20.3500 -20.3300 -20.3159 -20.2990 -20.2533 -20.2108 -20.1657
-20.1199 -20.1189 -20.0164 -20.0007 -19.9977 -19.9791 -19.9660 -19.9379
-19.7496 -19.7002 -19.6488 -19.3718 -18.9794 -10.4875 -10.1054 -10.0951
-9.9992 -9.9728 -9.9517 -9.8944 -9.8733 -9.8409 -9.7892 -9.7753
-9.7697 -9.7189 -9.6812 -9.6378 -9.5935 -9.5848 -9.5754 -9.5446
-9.5251 -9.5126 -9.4888 -9.4726 -9.4685 -9.4379 -9.4237 -9.3806
-9.3729 -9.3443 -9.3310 -9.3178 -9.2985 -9.2635 -9.2572 -9.2406
-9.2225 -9.2091 -9.1881 -9.1703 -9.1656 -9.1618 -9.1328 -9.1268
-9.1119 -9.0981 -9.0906 -9.0752 -9.0452 -9.0336 -9.0167 -9.0045
-9.0014 -8.9994 -8.9875 -8.9776 -8.9630 -8.9584 -8.9305 -8.9181
-8.9085 -8.8832 -8.8674 -8.8543 -8.8494 -8.8450 -8.8223 -8.8141
-8.8027 -8.7869 -8.7779 -8.7713 -8.7633 -8.7479 -8.7396 -8.7287
-8.7090 -8.7048 -8.6989 -8.6703 -8.6429 -8.6361 -8.6279 -8.6191
-8.5990 -8.5893 -8.5592 -8.5529 -8.5376 -8.5319 -8.5185 -8.5110
-8.4866 -8.4828 -8.4530 -8.4379 -8.4268 -8.4104 -8.3875 -8.3739
-8.3574 -8.3504 -8.3407 -8.3266 -8.3168 -8.3118 -8.2987 -8.2640
-8.2491 -8.2008 -8.1790 -8.1580 -8.1421 -8.1135 -8.1024 -8.0568
-8.0400 -8.0312 -7.9486 -7.8180 -7.7771 -7.7695 -7.7458 -7.7319
-7.5580 -7.4169 -7.1127 -7.0965 -6.8289 -6.7943 -6.7791 -6.7531
-6.7396 -6.6771 -6.6534 -6.6349 -6.6185 -6.5945 -6.5490 -6.5279
-6.4850 -6.4610 -6.4475 -6.4238 -6.4058 -6.3891 -6.3392 -6.2843
-6.2665 -6.2649 -6.2192 -6.2030 -6.1953 -6.1619 -6.1556 -6.1106
-6.0815 -6.0690 -6.0235 -5.9974 -5.9937 -5.9584 -5.9530 -5.9340
-5.9302 -5.8910 -5.8560 -5.8297 -5.8200 -5.7940 -5.7716 -5.7436
-5.7173 -5.7068 -5.6584 -5.6528 -5.6281 -5.6174 -5.5963 -5.5831
-5.5630 -5.5401 -5.5290 -5.5065 -5.5003 -5.4896 -5.4710 -5.4467
-5.4249 -5.3973 -5.3864 -5.3747 -5.3528 -5.3476 -5.3332 -5.3087
-5.2978 -5.2750 -5.2641 -5.2472 -5.2240 -5.1970 -5.1919 -5.1741
-5.1519 -5.1381 -5.1159 -5.0951 -5.0860 -5.0698 -5.0624 -5.0313
-5.0008 -4.9861 -4.9561 -4.9405 -4.9312 -4.8989 -4.8894 -4.8810
-4.8636 -4.8359 -4.8170 -4.7918 -4.7445 -4.7263 -4.6993 -4.6771
-4.6531 -4.6419 -4.6230 -4.6100 -4.5981 -4.5714 -4.5542 -4.5509
-4.5071 -4.4940 -4.4752 -4.4531 -4.4011 -4.3296 -4.2950 -4.2814
-4.2520 -4.2401 -4.2214 -4.1436 -4.0957 -4.0631 -4.0355 -4.0073
-3.9597 -3.9435 -3.9291 -3.9111 -3.8649 -3.8493 -3.8282 -3.8091
-3.7919 -3.7865 -3.7707 -3.7512 -3.7338 -3.7274 -3.7230 -3.7148
-3.7006 -3.6823 -3.6749 -3.6618 -3.6577 -3.6357 -3.6326 -3.6151
-3.6100 -3.5956 -3.5951 -3.5801 -3.5705 -3.5581 -3.5550 -3.5307
-3.5296 -3.5160 -3.5043 -3.4976 -3.4915 -3.4867 -3.4747 -3.4736
-3.4667 -3.4597 -3.4542 -3.4425 -3.4211 -3.4056 -3.3982 -3.3919
-3.3752 -3.3654 -3.3493 -3.3430 -3.3374 -3.3262 -3.3164 -3.3147
-3.3054 -3.2911 -3.2805 -3.2688 -3.2630 -3.2495 -3.2489 -3.2468
-3.2433 -3.2312 -3.2198 -3.2033 -3.1985 -3.1830 -3.1679 -3.1604
-3.1430 -3.1202 -3.1053 -3.0995 -3.0888 -3.0797 -3.0716 -3.0585
-3.0325 -3.0225 -3.0173 -3.0062 -3.0028 -2.9871 -2.9818 -2.9642
-2.9588 -2.9472 -2.9288 -2.9268 -2.9155 -2.9037 -2.8996 -2.8873
-2.8816 -2.8737 -2.8583 -2.8303 -2.8264 -2.8191 -2.8128 -2.8056
-2.7988 -2.7750 -2.7159 -2.6890 -2.6623 -2.6585 -2.6401 -2.6258
-2.6062 -2.5760 -2.5559 -2.5228 -2.4737 -2.4402 -2.4365 -2.3701
-2.2422 -2.1398 -2.0101 -1.5077
highest occupied level (ev): -1.5077
! total energy = -4295.30377785 Ry
estimated scf accuracy < 3.4E-12 Ry
convergence has been achieved in 9 iterations
charge density from previous step
BEGIN: HARTREE & KOHN
check_charge 500.000000000000
check_charge 500.000000000001
check_charge 500.000000000000
hartree_curr : 5.65s CPU 5.94s WALL ( 1 calls)
HARTREE CURRENT CALCULATED
xc_current : 0.06s CPU 0.06s WALL ( 1 calls)
X-C CURRENT CALCULATED
charge density from previous step
project : 144.78s CPU 153.85s WALL ( 1 calls)
kohn-first : 0.20s CPU 0.20s WALL ( 1 calls)
kohn-second : 0.20s CPU 0.20s WALL ( 1 calls)
KOHN POLARIZATION 1 COMPLETED
project : 289.15s CPU 308.72s WALL ( 2 calls)
kohn-first : 0.39s CPU 0.40s WALL ( 2 calls)
kohn-second : 0.39s CPU 0.39s WALL ( 2 calls)
KOHN POLARIZATION 2 COMPLETED
project : 431.60s CPU 460.71s WALL ( 3 calls)
kohn-first : 0.59s CPU 0.59s WALL ( 3 calls)
kohn-second : 0.59s CPU 0.59s WALL ( 3 calls)
KOHN POLARIZATION 3 COMPLETED
kohn_current : 452.02s CPU 481.46s WALL ( 1 calls)
KOHN CURRENT CALCULATED
total energy current: -0.754389239478E-02 0.200600220306E-01 -0.249237166673E-01
center of mass velocity of type 1: -0.380312405526E-19 -0.287174673560E-18 -0.884808453672E-19
center of mass velocity of type 2: -0.669427448502E-20 -0.446284965668E-19 0.714055945069E-19
STEP 953040 92.0690386500000
charge density from previous step
total cpu time spent up to now is 1097.1 secs
Self-consistent Calculation
iteration # 1 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-03, avg # of iterations = 4.0
total cpu time spent up to now is 1119.1 secs
total energy = -4292.85866278 Ry
estimated scf accuracy < 10.38408083 Ry
iteration # 2 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.04E-03, avg # of iterations = 2.0
total cpu time spent up to now is 1134.7 secs
total energy = -4295.06949169 Ry
estimated scf accuracy < 1.06539563 Ry
iteration # 3 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.07E-04, avg # of iterations = 3.0
total cpu time spent up to now is 1151.1 secs
total energy = -4295.31079868 Ry
estimated scf accuracy < 0.15783281 Ry
iteration # 4 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.58E-05, avg # of iterations = 3.0
total cpu time spent up to now is 1166.9 secs
total energy = -4295.34233298 Ry
estimated scf accuracy < 0.00657756 Ry
iteration # 5 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.58E-07, avg # of iterations = 3.0
total cpu time spent up to now is 1182.8 secs
total energy = -4295.34319700 Ry
estimated scf accuracy < 0.00138781 Ry
iteration # 6 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.39E-07, avg # of iterations = 3.0
total cpu time spent up to now is 1198.8 secs
total energy = -4295.34348488 Ry
estimated scf accuracy < 0.00013375 Ry
iteration # 7 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.34E-08, avg # of iterations = 4.0
total cpu time spent up to now is 1213.8 secs
total energy = -4295.34351048 Ry
estimated scf accuracy < 0.00001439 Ry
iteration # 8 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.44E-09, avg # of iterations = 4.0
total cpu time spent up to now is 1230.0 secs
total energy = -4295.34351374 Ry
estimated scf accuracy < 0.00000458 Ry
iteration # 9 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.58E-10, avg # of iterations = 4.0
total cpu time spent up to now is 1244.4 secs
total energy = -4295.34351456 Ry
estimated scf accuracy < 0.00000022 Ry
iteration # 10 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.15E-11, avg # of iterations = 3.0
total cpu time spent up to now is 1261.2 secs
total energy = -4295.34351463 Ry
estimated scf accuracy < 0.00000005 Ry
iteration # 11 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.31E-12, avg # of iterations = 3.0
total cpu time spent up to now is 1276.5 secs
total energy = -4295.34351463 Ry
estimated scf accuracy < 3.7E-09 Ry
iteration # 12 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.68E-13, avg # of iterations = 4.0
total cpu time spent up to now is 1294.1 secs
total energy = -4295.34351464 Ry
estimated scf accuracy < 9.2E-10 Ry
iteration # 13 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 3.0
total cpu time spent up to now is 1309.3 secs
total energy = -4295.34351464 Ry
estimated scf accuracy < 7.9E-11 Ry
iteration # 14 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 2.0
total cpu time spent up to now is 1321.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 (124544 PWs) bands (ev):
-22.1929 -22.0813 -22.0157 -22.0047 -21.9632 -21.8697 -21.8405 -21.8237
-21.8091 -21.7994 -21.7901 -21.7742 -21.7568 -21.7485 -21.7204 -21.7179
-21.6836 -21.6485 -21.6219 -21.6127 -21.5973 -21.5925 -21.5814 -21.5590
-21.5306 -21.5001 -21.4942 -21.4766 -21.4615 -21.4504 -21.4171 -21.4135
-21.4079 -21.4008 -21.3927 -21.3310 -21.3277 -21.3083 -21.2885 -21.2824
-21.2726 -21.2487 -21.2360 -21.2234 -21.2102 -21.2035 -21.1950 -21.1722
-21.1501 -21.1491 -21.1383 -21.1269 -21.1068 -21.0822 -21.0715 -21.0634
-21.0606 -21.0520 -21.0401 -21.0263 -21.0156 -21.0040 -20.9904 -20.9723
-20.9616 -20.9367 -20.9304 -20.9109 -20.9011 -20.8908 -20.8850 -20.8805
-20.8414 -20.8253 -20.8147 -20.7618 -20.7534 -20.7457 -20.7405 -20.7224
-20.7164 -20.7041 -20.6943 -20.6638 -20.6506 -20.6497 -20.6401 -20.6187
-20.6119 -20.6035 -20.5928 -20.5434 -20.5193 -20.4928 -20.4791 -20.4670
-20.4588 -20.4373 -20.4368 -20.4273 -20.4089 -20.3938 -20.3500 -20.3426
-20.3244 -20.3156 -20.2954 -20.2895 -20.1998 -20.1664 -20.1521 -20.1154
-20.0786 -20.0420 -19.9509 -19.9439 -19.9026 -19.8291 -19.7423 -19.6940
-19.6185 -19.4850 -19.4420 -19.3920 -19.3590 -10.1807 -10.1040 -10.0541
-10.0061 -9.9430 -9.8937 -9.8747 -9.8578 -9.8536 -9.8435 -9.7641
-9.7451 -9.7232 -9.7100 -9.6731 -9.6603 -9.6565 -9.6380 -9.6288
-9.6155 -9.5804 -9.5495 -9.4941 -9.4654 -9.4471 -9.4054 -9.4041
-9.3805 -9.3643 -9.3503 -9.3235 -9.3110 -9.2824 -9.2733 -9.2638
-9.2600 -9.2432 -9.2337 -9.1951 -9.1848 -9.1643 -9.1490 -9.1429
-9.1232 -9.1203 -9.0918 -9.0858 -9.0779 -9.0502 -9.0329 -9.0179
-9.0112 -9.0028 -8.9775 -8.9645 -8.9585 -8.9462 -8.9284 -8.9268
-8.9056 -8.8922 -8.8778 -8.8707 -8.8686 -8.8406 -8.8381 -8.8217
-8.8054 -8.7984 -8.7800 -8.7750 -8.7638 -8.7601 -8.7544 -8.7415
-8.7386 -8.7175 -8.7143 -8.7123 -8.6829 -8.6650 -8.6502 -8.6410
-8.6265 -8.6123 -8.5982 -8.5968 -8.5772 -8.5685 -8.5389 -8.5316
-8.5207 -8.4987 -8.4709 -8.4592 -8.4478 -8.4401 -8.3770 -8.3657
-8.3301 -8.3174 -8.3047 -8.3004 -8.2960 -8.2807 -8.2659 -8.2494
-8.2386 -8.2291 -8.2153 -8.1812 -8.1762 -8.1602 -8.1340 -8.1056
-8.0985 -8.0799 -7.9775 -7.9518 -7.8400 -7.8130 -7.7675 -7.6490
-7.6316 -7.3096 -7.1761 -7.1667 -6.9436 -6.8449 -6.7690 -6.7578
-6.7040 -6.6910 -6.6637 -6.6095 -6.5710 -6.5384 -6.5146 -6.4900
-6.4740 -6.4607 -6.3895 -6.3750 -6.3261 -6.3050 -6.2662 -6.2533
-6.2312 -6.1968 -6.1806 -6.1743 -6.1489 -6.1444 -6.0852 -6.0701
-6.0429 -6.0205 -6.0078 -5.9864 -5.9717 -5.9627 -5.9372 -5.8990
-5.8836 -5.8635 -5.8422 -5.8311 -5.8139 -5.7941 -5.7763 -5.7557
-5.7442 -5.7144 -5.6905 -5.6799 -5.6564 -5.6375 -5.6113 -5.5964
-5.5869 -5.5695 -5.5370 -5.5072 -5.4955 -5.4852 -5.4673 -5.4586
-5.4430 -5.4330 -5.4157 -5.3898 -5.3753 -5.3717 -5.3567 -5.3384
-5.3269 -5.3031 -5.2749 -5.2580 -5.2356 -5.2277 -5.1646 -5.1540
-5.1446 -5.1252 -5.1067 -5.0695 -5.0673 -5.0551 -5.0472 -5.0260
-5.0168 -5.0027 -4.9779 -4.9537 -4.9460 -4.9125 -4.8971 -4.8560
-4.8301 -4.8125 -4.7882 -4.7794 -4.7570 -4.7432 -4.7189 -4.6993
-4.6873 -4.6553 -4.6486 -4.6329 -4.6218 -4.5978 -4.5951 -4.5767
-4.5420 -4.5073 -4.4942 -4.4491 -4.4097 -4.3176 -4.2969 -4.2892
-4.2617 -4.2072 -4.1842 -4.1719 -4.1300 -4.1098 -4.1048 -4.0405
-3.9738 -3.9639 -3.9127 -3.8875 -3.8828 -3.8522 -3.8388 -3.8329
-3.8188 -3.8050 -3.7950 -3.7704 -3.7694 -3.7557 -3.7338 -3.7256
-3.7172 -3.7037 -3.6854 -3.6740 -3.6456 -3.6435 -3.6171 -3.6135
-3.6047 -3.5921 -3.5837 -3.5727 -3.5710 -3.5642 -3.5588 -3.5466
-3.5364 -3.5260 -3.5134 -3.5087 -3.4932 -3.4833 -3.4769 -3.4738
-3.4656 -3.4530 -3.4467 -3.4350 -3.4261 -3.4135 -3.3989 -3.3956
-3.3778 -3.3707 -3.3688 -3.3625 -3.3471 -3.3338 -3.3302 -3.3209
-3.3035 -3.2959 -3.2801 -3.2763 -3.2750 -3.2654 -3.2404 -3.2262
-3.2149 -3.2023 -3.1917 -3.1890 -3.1785 -3.1636 -3.1545 -3.1482
-3.1365 -3.1203 -3.1096 -3.1031 -3.0889 -3.0790 -3.0754 -3.0574
-3.0476 -3.0379 -3.0306 -3.0288 -2.9989 -2.9814 -2.9628 -2.9622
-2.9464 -2.9288 -2.9216 -2.9164 -2.9010 -2.8921 -2.8734 -2.8716
-2.8498 -2.8366 -2.8242 -2.8183 -2.8027 -2.7887 -2.7808 -2.7715
-2.7515 -2.7457 -2.7365 -2.7244 -2.7007 -2.6711 -2.6490 -2.6347
-2.6319 -2.5981 -2.5657 -2.5117 -2.4618 -2.4464 -2.3481 -2.2931
-2.2702 -2.1884 -2.0656 -1.6443
highest occupied level (ev): -1.6443
! total energy = -4295.34351464 Ry
estimated scf accuracy < 9.3E-12 Ry
convergence has been achieved in 14 iterations
charge density from previous step
total cpu time spent up to now is 1321.7 secs
Self-consistent Calculation
iteration # 1 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-07, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.66E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1349.1 secs
total energy = -4295.34369766 Ry
estimated scf accuracy < 0.00006206 Ry
iteration # 2 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.21E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1364.7 secs
total energy = -4295.34371072 Ry
estimated scf accuracy < 0.00000698 Ry
iteration # 3 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.98E-10, avg # of iterations = 3.0
total cpu time spent up to now is 1381.1 secs
total energy = -4295.34371232 Ry
estimated scf accuracy < 0.00000101 Ry
iteration # 4 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.01E-10, avg # of iterations = 3.0
total cpu time spent up to now is 1396.7 secs
total energy = -4295.34371251 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 5 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.81E-12, avg # of iterations = 4.0
total cpu time spent up to now is 1413.1 secs
total energy = -4295.34371252 Ry
estimated scf accuracy < 7.4E-09 Ry
iteration # 6 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.39E-13, avg # of iterations = 4.0
total cpu time spent up to now is 1429.8 secs
total energy = -4295.34371252 Ry
estimated scf accuracy < 7.6E-10 Ry
iteration # 7 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 4.0
total cpu time spent up to now is 1444.5 secs
total energy = -4295.34371252 Ry
estimated scf accuracy < 5.9E-11 Ry
iteration # 8 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 2.0
total cpu time spent up to now is 1456.2 secs
total energy = -4295.34371252 Ry
estimated scf accuracy < 1.8E-11 Ry
iteration # 9 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 1466.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 (124544 PWs) bands (ev):
-22.1939 -22.0789 -22.0134 -22.0052 -21.9650 -21.8689 -21.8400 -21.8239
-21.8093 -21.7984 -21.7905 -21.7736 -21.7562 -21.7484 -21.7203 -21.7177
-21.6837 -21.6480 -21.6223 -21.6120 -21.5971 -21.5928 -21.5819 -21.5590
-21.5294 -21.5000 -21.4929 -21.4763 -21.4617 -21.4503 -21.4169 -21.4135
-21.4078 -21.4011 -21.3922 -21.3310 -21.3277 -21.3081 -21.2883 -21.2820
-21.2723 -21.2480 -21.2354 -21.2231 -21.2093 -21.2035 -21.1947 -21.1717
-21.1498 -21.1489 -21.1381 -21.1270 -21.1065 -21.0824 -21.0715 -21.0637
-21.0606 -21.0522 -21.0408 -21.0267 -21.0154 -21.0037 -20.9898 -20.9725
-20.9621 -20.9364 -20.9308 -20.9115 -20.9021 -20.8915 -20.8848 -20.8804
-20.8412 -20.8255 -20.8145 -20.7608 -20.7523 -20.7453 -20.7403 -20.7226
-20.7168 -20.7044 -20.6942 -20.6643 -20.6509 -20.6499 -20.6400 -20.6189
-20.6121 -20.6036 -20.5928 -20.5434 -20.5168 -20.4931 -20.4791 -20.4659
-20.4579 -20.4379 -20.4371 -20.4266 -20.4090 -20.3945 -20.3496 -20.3429
-20.3253 -20.3159 -20.2956 -20.2907 -20.1989 -20.1653 -20.1516 -20.1162
-20.0795 -20.0420 -19.9502 -19.9441 -19.9030 -19.8293 -19.7434 -19.6947
-19.6183 -19.4860 -19.4436 -19.3923 -19.3601 -10.1830 -10.1058 -10.0535
-10.0053 -9.9438 -9.8935 -9.8753 -9.8573 -9.8518 -9.8449 -9.7634
-9.7450 -9.7212 -9.7094 -9.6717 -9.6601 -9.6557 -9.6374 -9.6282
-9.6145 -9.5790 -9.5496 -9.4937 -9.4655 -9.4472 -9.4055 -9.4047
-9.3809 -9.3645 -9.3508 -9.3217 -9.3106 -9.2835 -9.2729 -9.2633
-9.2598 -9.2430 -9.2339 -9.1953 -9.1848 -9.1638 -9.1490 -9.1429
-9.1232 -9.1202 -9.0917 -9.0857 -9.0781 -9.0503 -9.0332 -9.0180
-9.0111 -9.0025 -8.9774 -8.9646 -8.9586 -8.9464 -8.9285 -8.9270
-8.9054 -8.8923 -8.8777 -8.8709 -8.8687 -8.8405 -8.8384 -8.8213
-8.8052 -8.7987 -8.7801 -8.7757 -8.7641 -8.7600 -8.7542 -8.7418
-8.7386 -8.7166 -8.7136 -8.7120 -8.6822 -8.6648 -8.6502 -8.6419
-8.6263 -8.6122 -8.5982 -8.5964 -8.5772 -8.5685 -8.5388 -8.5317
-8.5204 -8.4982 -8.4703 -8.4589 -8.4479 -8.4403 -8.3776 -8.3662
-8.3309 -8.3177 -8.3048 -8.3007 -8.2960 -8.2809 -8.2658 -8.2493
-8.2387 -8.2285 -8.2154 -8.1809 -8.1763 -8.1602 -8.1339 -8.1055
-8.0983 -8.0794 -7.9776 -7.9522 -7.8400 -7.8131 -7.7682 -7.6490
-7.6317 -7.3095 -7.1758 -7.1665 -6.9435 -6.8447 -6.7690 -6.7576
-6.7041 -6.6908 -6.6639 -6.6093 -6.5710 -6.5383 -6.5146 -6.4899
-6.4739 -6.4604 -6.3890 -6.3749 -6.3258 -6.3045 -6.2662 -6.2532
-6.2312 -6.1968 -6.1805 -6.1743 -6.1488 -6.1445 -6.0853 -6.0701
-6.0428 -6.0206 -6.0078 -5.9861 -5.9718 -5.9628 -5.9372 -5.8993
-5.8835 -5.8637 -5.8419 -5.8313 -5.8137 -5.7944 -5.7763 -5.7557
-5.7442 -5.7143 -5.6903 -5.6800 -5.6564 -5.6374 -5.6114 -5.5964
-5.5872 -5.5694 -5.5370 -5.5073 -5.4953 -5.4852 -5.4673 -5.4586
-5.4431 -5.4328 -5.4156 -5.3897 -5.3755 -5.3715 -5.3565 -5.3384
-5.3269 -5.3031 -5.2750 -5.2578 -5.2355 -5.2274 -5.1648 -5.1537
-5.1445 -5.1253 -5.1066 -5.0692 -5.0672 -5.0553 -5.0471 -5.0262
-5.0170 -5.0028 -4.9779 -4.9539 -4.9458 -4.9127 -4.8970 -4.8559
-4.8303 -4.8123 -4.7879 -4.7793 -4.7569 -4.7431 -4.7188 -4.6994
-4.6873 -4.6556 -4.6485 -4.6329 -4.6218 -4.5977 -4.5948 -4.5766
-4.5419 -4.5072 -4.4944 -4.4493 -4.4101 -4.3179 -4.2970 -4.2895
-4.2620 -4.2078 -4.1844 -4.1720 -4.1294 -4.1093 -4.1044 -4.0412
-3.9737 -3.9637 -3.9131 -3.8880 -3.8830 -3.8524 -3.8389 -3.8327
-3.8189 -3.8051 -3.7954 -3.7704 -3.7697 -3.7553 -3.7330 -3.7256
-3.7170 -3.7036 -3.6850 -3.6740 -3.6455 -3.6435 -3.6171 -3.6135
-3.6045 -3.5922 -3.5838 -3.5726 -3.5707 -3.5640 -3.5588 -3.5465
-3.5363 -3.5260 -3.5134 -3.5085 -3.4931 -3.4830 -3.4767 -3.4738
-3.4655 -3.4530 -3.4465 -3.4351 -3.4259 -3.4137 -3.3990 -3.3956
-3.3780 -3.3708 -3.3688 -3.3626 -3.3469 -3.3339 -3.3301 -3.3209
-3.3034 -3.2958 -3.2797 -3.2761 -3.2755 -3.2655 -3.2407 -3.2263
-3.2147 -3.2022 -3.1918 -3.1891 -3.1788 -3.1637 -3.1547 -3.1482
-3.1365 -3.1204 -3.1095 -3.1032 -3.0887 -3.0789 -3.0755 -3.0574
-3.0474 -3.0382 -3.0304 -3.0288 -2.9989 -2.9809 -2.9630 -2.9622
-2.9466 -2.9286 -2.9216 -2.9166 -2.9011 -2.8920 -2.8734 -2.8715
-2.8500 -2.8367 -2.8245 -2.8185 -2.8026 -2.7890 -2.7808 -2.7715
-2.7513 -2.7457 -2.7361 -2.7243 -2.7009 -2.6708 -2.6497 -2.6341
-2.6320 -2.5982 -2.5657 -2.5115 -2.4620 -2.4467 -2.3481 -2.2940
-2.2700 -2.1893 -2.0663 -1.6450
highest occupied level (ev): -1.6450
! total energy = -4295.34371252 Ry
estimated scf accuracy < 1.3E-12 Ry
convergence has been achieved in 9 iterations
ROUTINE_ZERO BEGINNING
check_charge 500.000000000000
zero_current : 30.79s CPU 31.16s WALL ( 2 calls)
ZERO CURRENT CALCULATED
routine_zero : 30.79s CPU 31.16s WALL ( 2 calls)
calcolo_i : 22.47s CPU 24.44s WALL ( 2 calls)
IONIC CURRENT CALCULATED
charge density from previous step
total cpu time spent up to now is 1495.2 secs
Self-consistent Calculation
iteration # 1 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-07, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.66E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1522.7 secs
total energy = -4295.34387820 Ry
estimated scf accuracy < 0.00006206 Ry
iteration # 2 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.21E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1538.2 secs
total energy = -4295.34389125 Ry
estimated scf accuracy < 0.00000697 Ry
iteration # 3 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.97E-10, avg # of iterations = 3.0
total cpu time spent up to now is 1554.6 secs
total energy = -4295.34389285 Ry
estimated scf accuracy < 0.00000101 Ry
iteration # 4 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.01E-10, avg # of iterations = 3.0
total cpu time spent up to now is 1570.0 secs
total energy = -4295.34389305 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 5 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.81E-12, avg # of iterations = 4.0
total cpu time spent up to now is 1586.3 secs
total energy = -4295.34389306 Ry
estimated scf accuracy < 7.4E-09 Ry
iteration # 6 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.38E-13, avg # of iterations = 4.0
total cpu time spent up to now is 1602.9 secs
total energy = -4295.34389306 Ry
estimated scf accuracy < 7.6E-10 Ry
iteration # 7 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 4.0
total cpu time spent up to now is 1617.4 secs
total energy = -4295.34389306 Ry
estimated scf accuracy < 5.9E-11 Ry
iteration # 8 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 2.0
total cpu time spent up to now is 1629.3 secs
total energy = -4295.34389306 Ry
estimated scf accuracy < 1.8E-11 Ry
iteration # 9 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 1639.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 (124544 PWs) bands (ev):
-22.1949 -22.0766 -22.0115 -22.0053 -21.9668 -21.8681 -21.8397 -21.8240
-21.8094 -21.7975 -21.7909 -21.7728 -21.7556 -21.7483 -21.7202 -21.7176
-21.6838 -21.6476 -21.6228 -21.6114 -21.5969 -21.5932 -21.5824 -21.5590
-21.5281 -21.4999 -21.4917 -21.4760 -21.4619 -21.4503 -21.4169 -21.4134
-21.4078 -21.4013 -21.3916 -21.3311 -21.3275 -21.3080 -21.2881 -21.2816
-21.2720 -21.2472 -21.2347 -21.2228 -21.2084 -21.2035 -21.1944 -21.1712
-21.1495 -21.1487 -21.1378 -21.1272 -21.1063 -21.0826 -21.0715 -21.0640
-21.0606 -21.0523 -21.0414 -21.0270 -21.0152 -21.0035 -20.9893 -20.9727
-20.9627 -20.9363 -20.9311 -20.9121 -20.9030 -20.8922 -20.8846 -20.8803
-20.8409 -20.8257 -20.8143 -20.7598 -20.7512 -20.7449 -20.7401 -20.7229
-20.7172 -20.7047 -20.6941 -20.6649 -20.6511 -20.6500 -20.6399 -20.6192
-20.6122 -20.6036 -20.5928 -20.5433 -20.5143 -20.4935 -20.4791 -20.4648
-20.4570 -20.4383 -20.4374 -20.4258 -20.4091 -20.3952 -20.3492 -20.3431
-20.3261 -20.3162 -20.2958 -20.2919 -20.1981 -20.1643 -20.1511 -20.1170
-20.0805 -20.0419 -19.9496 -19.9444 -19.9034 -19.8295 -19.7445 -19.6955
-19.6181 -19.4870 -19.4452 -19.3927 -19.3612 -10.1853 -10.1075 -10.0528
-10.0044 -9.9446 -9.8933 -9.8760 -9.8571 -9.8499 -9.8461 -9.7628
-9.7450 -9.7193 -9.7087 -9.6703 -9.6599 -9.6549 -9.6367 -9.6275
-9.6135 -9.5775 -9.5496 -9.4934 -9.4656 -9.4473 -9.4057 -9.4053
-9.3813 -9.3646 -9.3512 -9.3199 -9.3102 -9.2847 -9.2724 -9.2628
-9.2594 -9.2427 -9.2342 -9.1954 -9.1848 -9.1632 -9.1489 -9.1429
-9.1233 -9.1201 -9.0917 -9.0856 -9.0784 -9.0503 -9.0334 -9.0181
-9.0110 -9.0023 -8.9773 -8.9646 -8.9587 -8.9467 -8.9287 -8.9271
-8.9052 -8.8924 -8.8777 -8.8710 -8.8688 -8.8403 -8.8387 -8.8209
-8.8051 -8.7989 -8.7803 -8.7763 -8.7644 -8.7599 -8.7541 -8.7422
-8.7385 -8.7158 -8.7129 -8.7115 -8.6816 -8.6647 -8.6502 -8.6428
-8.6261 -8.6120 -8.5982 -8.5959 -8.5772 -8.5684 -8.5386 -8.5320
-8.5199 -8.4978 -8.4698 -8.4587 -8.4480 -8.4405 -8.3782 -8.3666
-8.3317 -8.3181 -8.3050 -8.3010 -8.2960 -8.2810 -8.2658 -8.2492
-8.2387 -8.2280 -8.2154 -8.1805 -8.1764 -8.1602 -8.1338 -8.1054
-8.0981 -8.0789 -7.9776 -7.9525 -7.8399 -7.8133 -7.7688 -7.6490
-7.6319 -7.3094 -7.1756 -7.1662 -6.9434 -6.8444 -6.7690 -6.7574
-6.7042 -6.6906 -6.6641 -6.6092 -6.5711 -6.5381 -6.5146 -6.4899
-6.4738 -6.4600 -6.3885 -6.3748 -6.3256 -6.3041 -6.2662 -6.2530
-6.2312 -6.1968 -6.1805 -6.1744 -6.1488 -6.1445 -6.0853 -6.0701
-6.0426 -6.0207 -6.0078 -5.9858 -5.9718 -5.9629 -5.9372 -5.8996
-5.8834 -5.8639 -5.8416 -5.8314 -5.8135 -5.7947 -5.7764 -5.7557
-5.7443 -5.7142 -5.6902 -5.6801 -5.6563 -5.6373 -5.6115 -5.5964
-5.5875 -5.5694 -5.5371 -5.5074 -5.4952 -5.4852 -5.4673 -5.4586
-5.4432 -5.4326 -5.4154 -5.3895 -5.3758 -5.3714 -5.3563 -5.3384
-5.3269 -5.3032 -5.2752 -5.2577 -5.2354 -5.2271 -5.1650 -5.1534
-5.1444 -5.1254 -5.1064 -5.0690 -5.0671 -5.0555 -5.0470 -5.0263
-5.0173 -5.0030 -4.9779 -4.9541 -4.9455 -4.9130 -4.8970 -4.8559
-4.8306 -4.8121 -4.7876 -4.7793 -4.7569 -4.7429 -4.7188 -4.6996
-4.6872 -4.6558 -4.6483 -4.6330 -4.6219 -4.5975 -4.5945 -4.5765
-4.5418 -4.5070 -4.4947 -4.4494 -4.4105 -4.3181 -4.2971 -4.2898
-4.2624 -4.2083 -4.1846 -4.1721 -4.1288 -4.1089 -4.1039 -4.0420
-3.9736 -3.9635 -3.9136 -3.8884 -3.8831 -3.8527 -3.8389 -3.8325
-3.8191 -3.8051 -3.7958 -3.7704 -3.7698 -3.7548 -3.7323 -3.7256
-3.7169 -3.7035 -3.6847 -3.6740 -3.6454 -3.6435 -3.6171 -3.6135
-3.6042 -3.5923 -3.5839 -3.5725 -3.5704 -3.5638 -3.5587 -3.5464
-3.5363 -3.5260 -3.5133 -3.5083 -3.4930 -3.4826 -3.4766 -3.4739
-3.4655 -3.4530 -3.4463 -3.4352 -3.4256 -3.4140 -3.3991 -3.3955
-3.3782 -3.3709 -3.3688 -3.3627 -3.3467 -3.3341 -3.3301 -3.3209
-3.3034 -3.2958 -3.2794 -3.2763 -3.2755 -3.2656 -3.2410 -3.2265
-3.2146 -3.2021 -3.1920 -3.1892 -3.1790 -3.1639 -3.1549 -3.1482
-3.1364 -3.1205 -3.1093 -3.1033 -3.0885 -3.0788 -3.0756 -3.0573
-3.0472 -3.0385 -3.0303 -3.0288 -2.9990 -2.9804 -2.9633 -2.9622
-2.9468 -2.9284 -2.9216 -2.9168 -2.9012 -2.8919 -2.8733 -2.8713
-2.8501 -2.8368 -2.8248 -2.8187 -2.8026 -2.7892 -2.7808 -2.7715
-2.7511 -2.7456 -2.7356 -2.7242 -2.7011 -2.6704 -2.6503 -2.6336
-2.6321 -2.5984 -2.5658 -2.5114 -2.4621 -2.4469 -2.3481 -2.2948
-2.2698 -2.1902 -2.0670 -1.6457
highest occupied level (ev): -1.6457
! total energy = -4295.34389306 Ry
estimated scf accuracy < 1.3E-12 Ry
convergence has been achieved in 9 iterations
charge density from previous step
BEGIN: HARTREE & KOHN
check_charge 500.000000000000
check_charge 500.000000000000
check_charge 500.000000000000
hartree_curr : 11.18s CPU 11.80s WALL ( 2 calls)
HARTREE CURRENT CALCULATED
xc_current : 0.12s CPU 0.13s WALL ( 2 calls)
X-C CURRENT CALCULATED
charge density from previous step
project : 580.10s CPU 619.43s WALL ( 4 calls)
kohn-first : 0.79s CPU 0.79s WALL ( 4 calls)
kohn-second : 0.78s CPU 0.79s WALL ( 4 calls)
KOHN POLARIZATION 1 COMPLETED
project : 728.44s CPU 779.56s WALL ( 5 calls)
kohn-first : 0.98s CPU 0.99s WALL ( 5 calls)
kohn-second : 0.98s CPU 0.99s WALL ( 5 calls)
KOHN POLARIZATION 2 COMPLETED
project : 878.47s CPU 939.62s WALL ( 6 calls)
kohn-first : 1.18s CPU 1.19s WALL ( 6 calls)
kohn-second : 1.18s CPU 1.18s WALL ( 6 calls)
KOHN POLARIZATION 3 COMPLETED
kohn_current : 919.16s CPU 981.00s WALL ( 2 calls)
KOHN CURRENT CALCULATED
total energy current: 0.552720862057E-02 0.594174322742E-02 0.115225850642E-01
center of mass velocity of type 1: -0.179678207917E-18 -0.225859000016E-18 0.205485121149E-18
center of mass velocity of type 2: -0.259524409383E-19 0.523899742306E-19 0.492853831651E-19
STEP 953072 92.0721348200000
charge density from previous step
total cpu time spent up to now is 2148.5 secs
Self-consistent Calculation
iteration # 1 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-03, avg # of iterations = 4.0
total cpu time spent up to now is 2170.5 secs
total energy = -4292.73550344 Ry
estimated scf accuracy < 10.77595418 Ry
iteration # 2 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.08E-03, avg # of iterations = 3.0
total cpu time spent up to now is 2186.8 secs
total energy = -4295.02024892 Ry
estimated scf accuracy < 1.08467023 Ry
iteration # 3 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.08E-04, avg # of iterations = 3.0
total cpu time spent up to now is 2203.1 secs
total energy = -4295.26248925 Ry
estimated scf accuracy < 0.18347998 Ry
iteration # 4 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.83E-05, avg # of iterations = 3.0
total cpu time spent up to now is 2218.8 secs
total energy = -4295.30076897 Ry
estimated scf accuracy < 0.00939359 Ry
iteration # 5 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.39E-07, avg # of iterations = 4.0
total cpu time spent up to now is 2235.6 secs
total energy = -4295.30212727 Ry
estimated scf accuracy < 0.00291158 Ry
iteration # 6 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.91E-07, avg # of iterations = 3.0
total cpu time spent up to now is 2251.5 secs
total energy = -4295.30276248 Ry
estimated scf accuracy < 0.00022830 Ry
iteration # 7 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.28E-08, avg # of iterations = 4.0
total cpu time spent up to now is 2268.0 secs
total energy = -4295.30280972 Ry
estimated scf accuracy < 0.00002937 Ry
iteration # 8 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.94E-09, avg # of iterations = 3.0
total cpu time spent up to now is 2284.0 secs
total energy = -4295.30281522 Ry
estimated scf accuracy < 0.00000333 Ry
iteration # 9 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.33E-10, avg # of iterations = 3.0
total cpu time spent up to now is 2300.1 secs
total energy = -4295.30281591 Ry
estimated scf accuracy < 0.00000021 Ry
iteration # 10 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.12E-11, avg # of iterations = 3.0
total cpu time spent up to now is 2316.8 secs
total energy = -4295.30281594 Ry
estimated scf accuracy < 0.00000005 Ry
iteration # 11 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.50E-12, avg # of iterations = 3.0
total cpu time spent up to now is 2332.9 secs
total energy = -4295.30281596 Ry
estimated scf accuracy < 3.0E-09 Ry
iteration # 12 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.04E-13, avg # of iterations = 3.0
total cpu time spent up to now is 2349.5 secs
total energy = -4295.30281596 Ry
estimated scf accuracy < 6.7E-10 Ry
iteration # 13 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 3.0
total cpu time spent up to now is 2364.0 secs
total energy = -4295.30281596 Ry
estimated scf accuracy < 7.3E-11 Ry
iteration # 14 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 2374.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 (124544 PWs) bands (ev):
-22.4239 -22.3502 -22.0238 -21.9074 -21.8798 -21.8309 -21.8199 -21.7872
-21.7568 -21.6946 -21.6528 -21.6129 -21.6051 -21.5916 -21.5763 -21.5309
-21.5137 -21.5052 -21.4994 -21.4857 -21.4830 -21.4674 -21.4647 -21.4476
-21.4378 -21.4130 -21.4067 -21.3973 -21.3863 -21.3579 -21.3558 -21.3459
-21.3363 -21.3053 -21.3035 -21.2748 -21.2649 -21.2503 -21.2422 -21.2250
-21.2106 -21.2055 -21.1835 -21.1755 -21.1725 -21.1583 -21.1528 -21.1331
-21.1274 -21.1181 -21.0908 -21.0856 -21.0658 -21.0455 -21.0303 -21.0240
-21.0070 -20.9881 -20.9856 -20.9773 -20.9695 -20.9600 -20.9485 -20.9379
-20.9181 -20.9025 -20.8910 -20.8814 -20.8697 -20.8665 -20.8616 -20.8546
-20.8197 -20.8117 -20.7973 -20.7810 -20.7582 -20.7560 -20.7471 -20.7271
-20.7044 -20.6842 -20.6771 -20.6718 -20.6615 -20.6404 -20.6313 -20.6079
-20.5933 -20.5624 -20.5600 -20.5545 -20.5363 -20.5120 -20.5021 -20.4934
-20.4633 -20.4506 -20.4418 -20.4333 -20.3886 -20.3791 -20.3626 -20.3520
-20.3245 -20.3160 -20.3080 -20.2894 -20.2803 -20.2738 -20.2598 -20.2388
-20.2348 -20.2150 -20.1835 -20.1398 -20.1286 -20.0956 -20.0652 -20.0205
-19.9221 -19.7127 -19.7014 -19.6693 -19.6231 -10.4640 -10.4140 -10.2427
-10.0162 -9.9520 -9.9305 -9.9057 -9.8329 -9.7904 -9.7748 -9.6649
-9.6518 -9.5866 -9.5766 -9.5420 -9.5312 -9.5186 -9.5034 -9.4788
-9.4276 -9.3905 -9.3833 -9.3745 -9.3726 -9.3265 -9.3173 -9.3103
-9.3007 -9.2925 -9.2891 -9.2769 -9.2749 -9.2698 -9.2648 -9.2570
-9.2308 -9.2263 -9.2039 -9.1793 -9.1638 -9.1603 -9.1553 -9.1407
-9.1300 -9.1103 -9.0955 -9.0661 -9.0527 -9.0490 -9.0423 -9.0287
-9.0128 -9.0003 -8.9872 -8.9684 -8.9496 -8.9373 -8.9238 -8.9140
-8.8739 -8.8646 -8.8614 -8.8492 -8.8338 -8.8293 -8.8063 -8.7947
-8.7786 -8.7770 -8.7604 -8.7458 -8.7380 -8.7350 -8.7037 -8.6962
-8.6920 -8.6815 -8.6691 -8.6498 -8.6460 -8.6426 -8.6313 -8.6170
-8.5907 -8.5535 -8.5404 -8.5271 -8.5126 -8.5024 -8.4968 -8.4898
-8.4771 -8.4674 -8.4567 -8.4544 -8.4464 -8.4337 -8.4111 -8.4086
-8.3834 -8.3779 -8.3604 -8.3467 -8.3283 -8.3098 -8.2880 -8.2847
-8.2796 -8.2173 -8.1571 -8.1429 -8.1311 -8.1185 -8.1010 -8.0605
-8.0543 -8.0166 -8.0008 -7.9891 -7.9643 -7.8020 -7.7896 -7.7683
-7.6542 -7.4777 -6.9628 -6.9282 -6.9111 -6.8258 -6.7964 -6.7821
-6.7336 -6.6559 -6.6020 -6.5795 -6.5340 -6.5144 -6.4919 -6.4539
-6.4138 -6.3833 -6.3530 -6.3396 -6.3240 -6.2976 -6.2850 -6.2545
-6.2298 -6.1984 -6.1813 -6.1645 -6.1573 -6.1289 -6.1093 -6.0989
-6.0708 -6.0541 -6.0190 -6.0054 -5.9858 -5.9752 -5.9507 -5.9264
-5.9091 -5.9065 -5.8742 -5.8650 -5.8402 -5.8264 -5.8045 -5.7622
-5.7498 -5.7147 -5.7066 -5.6882 -5.6618 -5.6599 -5.6365 -5.6196
-5.6026 -5.5740 -5.5333 -5.5018 -5.4953 -5.4691 -5.4543 -5.4224
-5.3989 -5.3892 -5.3766 -5.3609 -5.3506 -5.3309 -5.3183 -5.3082
-5.2897 -5.2714 -5.2648 -5.2436 -5.2372 -5.1987 -5.1931 -5.1746
-5.1575 -5.1457 -5.1247 -5.1093 -5.0760 -5.0654 -5.0316 -5.0019
-4.9951 -4.9889 -4.9578 -4.9427 -4.9220 -4.9010 -4.8937 -4.8830
-4.8680 -4.8467 -4.8364 -4.8202 -4.8022 -4.7386 -4.7270 -4.7205
-4.6916 -4.6825 -4.6429 -4.6328 -4.6113 -4.5900 -4.5857 -4.5571
-4.5426 -4.5098 -4.5003 -4.4890 -4.4776 -4.4482 -4.4106 -4.3826
-4.3648 -4.2699 -4.2198 -4.1925 -4.1736 -4.1604 -4.0896 -4.0575
-4.0240 -3.9967 -3.9754 -3.9696 -3.9073 -3.8553 -3.8406 -3.8202
-3.8089 -3.7974 -3.7750 -3.7731 -3.7461 -3.7314 -3.7204 -3.7108
-3.6971 -3.6705 -3.6588 -3.6480 -3.6426 -3.6382 -3.6206 -3.6073
-3.5848 -3.5792 -3.5655 -3.5597 -3.5484 -3.5434 -3.5306 -3.5152
-3.5123 -3.4977 -3.4887 -3.4803 -3.4699 -3.4578 -3.4566 -3.4452
-3.4262 -3.4150 -3.4084 -3.3946 -3.3806 -3.3767 -3.3642 -3.3528
-3.3478 -3.3418 -3.3400 -3.3268 -3.3171 -3.3140 -3.3070 -3.2903
-3.2844 -3.2771 -3.2703 -3.2674 -3.2416 -3.2393 -3.2270 -3.2248
-3.2106 -3.2071 -3.1953 -3.1945 -3.1783 -3.1691 -3.1555 -3.1380
-3.1368 -3.1259 -3.1175 -3.0995 -3.0958 -3.0691 -3.0662 -3.0396
-3.0274 -3.0258 -3.0097 -3.0015 -2.9903 -2.9870 -2.9674 -2.9608
-2.9556 -2.9484 -2.9354 -2.9333 -2.9218 -2.9130 -2.9019 -2.8919
-2.8858 -2.8725 -2.8651 -2.8462 -2.8389 -2.8253 -2.8068 -2.7913
-2.7889 -2.7748 -2.7593 -2.7429 -2.7073 -2.6964 -2.6865 -2.6611
-2.6601 -2.5988 -2.5816 -2.5567 -2.5470 -2.5075 -2.5047 -2.4114
-2.3832 -2.3824 -2.1699 -1.9274
highest occupied level (ev): -1.9274
! total energy = -4295.30281596 Ry
estimated scf accuracy < 5.2E-12 Ry
convergence has been achieved in 14 iterations
charge density from previous step
total cpu time spent up to now is 2375.5 secs
Self-consistent Calculation
iteration # 1 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-07, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.89E-09, avg # of iterations = 2.0
total cpu time spent up to now is 2403.1 secs
total energy = -4295.30256228 Ry
estimated scf accuracy < 0.00006390 Ry
iteration # 2 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.39E-09, avg # of iterations = 2.0
total cpu time spent up to now is 2418.7 secs
total energy = -4295.30257575 Ry
estimated scf accuracy < 0.00000628 Ry
iteration # 3 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.28E-10, avg # of iterations = 2.0
total cpu time spent up to now is 2434.8 secs
total energy = -4295.30257718 Ry
estimated scf accuracy < 0.00000099 Ry
iteration # 4 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.91E-11, avg # of iterations = 2.0
total cpu time spent up to now is 2450.0 secs
total energy = -4295.30257738 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 5 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.44E-12, avg # of iterations = 2.0
total cpu time spent up to now is 2465.2 secs
total energy = -4295.30257738 Ry
estimated scf accuracy < 5.2E-09 Ry
iteration # 6 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.24E-13, avg # of iterations = 3.0
total cpu time spent up to now is 2481.8 secs
total energy = -4295.30257738 Ry
estimated scf accuracy < 5.7E-10 Ry
iteration # 7 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 2.0
total cpu time spent up to now is 2496.0 secs
total energy = -4295.30257738 Ry
estimated scf accuracy < 3.7E-11 Ry
iteration # 8 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 2506.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 (124544 PWs) bands (ev):
-22.4230 -22.3491 -22.0240 -21.9077 -21.8803 -21.8312 -21.8201 -21.7864
-21.7568 -21.6945 -21.6524 -21.6131 -21.6055 -21.5916 -21.5761 -21.5311
-21.5142 -21.5058 -21.4999 -21.4857 -21.4834 -21.4675 -21.4647 -21.4476
-21.4377 -21.4132 -21.4071 -21.3975 -21.3866 -21.3585 -21.3556 -21.3464
-21.3365 -21.3058 -21.3040 -21.2748 -21.2651 -21.2502 -21.2425 -21.2262
-21.2104 -21.2057 -21.1829 -21.1755 -21.1721 -21.1579 -21.1529 -21.1334
-21.1273 -21.1183 -21.0909 -21.0854 -21.0659 -21.0453 -21.0309 -21.0240
-21.0073 -20.9889 -20.9856 -20.9770 -20.9696 -20.9599 -20.9490 -20.9382
-20.9183 -20.9029 -20.8910 -20.8808 -20.8698 -20.8658 -20.8616 -20.8548
-20.8197 -20.8120 -20.7971 -20.7809 -20.7583 -20.7565 -20.7471 -20.7282
-20.7051 -20.6841 -20.6774 -20.6721 -20.6607 -20.6408 -20.6313 -20.6081
-20.5936 -20.5623 -20.5603 -20.5545 -20.5359 -20.5116 -20.5019 -20.4930
-20.4630 -20.4503 -20.4415 -20.4329 -20.3883 -20.3790 -20.3635 -20.3516
-20.3249 -20.3158 -20.3078 -20.2889 -20.2798 -20.2741 -20.2606 -20.2383
-20.2338 -20.2146 -20.1829 -20.1393 -20.1289 -20.0967 -20.0653 -20.0214
-19.9218 -19.7130 -19.7003 -19.6692 -19.6232 -10.4634 -10.4134 -10.2433
-10.0171 -9.9494 -9.9309 -9.9061 -9.8336 -9.7899 -9.7749 -9.6658
-9.6520 -9.5863 -9.5765 -9.5418 -9.5316 -9.5189 -9.5036 -9.4789
-9.4274 -9.3905 -9.3834 -9.3747 -9.3724 -9.3271 -9.3180 -9.3108
-9.3007 -9.2930 -9.2896 -9.2774 -9.2753 -9.2699 -9.2651 -9.2575
-9.2301 -9.2250 -9.2044 -9.1791 -9.1640 -9.1604 -9.1555 -9.1409
-9.1301 -9.1102 -9.0956 -9.0662 -9.0529 -9.0494 -9.0424 -9.0294
-9.0128 -9.0005 -8.9869 -8.9682 -8.9496 -8.9376 -8.9238 -8.9140
-8.8738 -8.8649 -8.8611 -8.8491 -8.8335 -8.8293 -8.8061 -8.7947
-8.7782 -8.7766 -8.7603 -8.7461 -8.7384 -8.7354 -8.7034 -8.6960
-8.6926 -8.6816 -8.6696 -8.6491 -8.6465 -8.6431 -8.6316 -8.6172
-8.5899 -8.5535 -8.5401 -8.5269 -8.5129 -8.5020 -8.4968 -8.4900
-8.4771 -8.4671 -8.4568 -8.4546 -8.4472 -8.4336 -8.4106 -8.4085
-8.3821 -8.3771 -8.3600 -8.3465 -8.3293 -8.3094 -8.2877 -8.2844
-8.2798 -8.2177 -8.1569 -8.1426 -8.1312 -8.1183 -8.1013 -8.0609
-8.0535 -8.0165 -7.9995 -7.9887 -7.9644 -7.8019 -7.7895 -7.7675
-7.6540 -7.4781 -6.9629 -6.9286 -6.9106 -6.8260 -6.7967 -6.7821
-6.7327 -6.6559 -6.6023 -6.5797 -6.5345 -6.5147 -6.4923 -6.4544
-6.4140 -6.3832 -6.3527 -6.3397 -6.3241 -6.2971 -6.2846 -6.2545
-6.2299 -6.1987 -6.1811 -6.1642 -6.1578 -6.1289 -6.1095 -6.0991
-6.0706 -6.0540 -6.0190 -6.0055 -5.9858 -5.9753 -5.9508 -5.9265
-5.9093 -5.9066 -5.8742 -5.8650 -5.8402 -5.8263 -5.8044 -5.7623
-5.7498 -5.7145 -5.7068 -5.6882 -5.6615 -5.6600 -5.6365 -5.6195
-5.6028 -5.5741 -5.5334 -5.5020 -5.4949 -5.4691 -5.4543 -5.4223
-5.3991 -5.3894 -5.3765 -5.3608 -5.3506 -5.3309 -5.3183 -5.3079
-5.2897 -5.2715 -5.2651 -5.2434 -5.2374 -5.1989 -5.1933 -5.1747
-5.1575 -5.1458 -5.1248 -5.1095 -5.0760 -5.0656 -5.0317 -5.0024
-4.9951 -4.9889 -4.9577 -4.9430 -4.9219 -4.9014 -4.8940 -4.8830
-4.8682 -4.8465 -4.8363 -4.8201 -4.8016 -4.7384 -4.7272 -4.7205
-4.6916 -4.6826 -4.6429 -4.6329 -4.6113 -4.5900 -4.5857 -4.5574
-4.5425 -4.5098 -4.5003 -4.4892 -4.4776 -4.4483 -4.4105 -4.3825
-4.3648 -4.2700 -4.2200 -4.1925 -4.1735 -4.1606 -4.0893 -4.0575
-4.0240 -3.9968 -3.9756 -3.9700 -3.9073 -3.8550 -3.8406 -3.8202
-3.8088 -3.7974 -3.7749 -3.7733 -3.7463 -3.7316 -3.7203 -3.7109
-3.6972 -3.6706 -3.6590 -3.6481 -3.6428 -3.6384 -3.6207 -3.6075
-3.5849 -3.5793 -3.5655 -3.5600 -3.5483 -3.5434 -3.5305 -3.5153
-3.5123 -3.4975 -3.4887 -3.4802 -3.4696 -3.4578 -3.4566 -3.4452
-3.4263 -3.4152 -3.4085 -3.3946 -3.3806 -3.3768 -3.3643 -3.3529
-3.3478 -3.3419 -3.3399 -3.3268 -3.3170 -3.3139 -3.3069 -3.2905
-3.2843 -3.2772 -3.2701 -3.2672 -3.2418 -3.2393 -3.2271 -3.2248
-3.2106 -3.2071 -3.1951 -3.1946 -3.1785 -3.1692 -3.1553 -3.1380
-3.1367 -3.1259 -3.1174 -3.0993 -3.0959 -3.0690 -3.0660 -3.0394
-3.0272 -3.0259 -3.0100 -3.0014 -2.9902 -2.9871 -2.9677 -2.9611
-2.9557 -2.9483 -2.9357 -2.9332 -2.9220 -2.9131 -2.9018 -2.8915
-2.8861 -2.8723 -2.8648 -2.8460 -2.8390 -2.8251 -2.8070 -2.7913
-2.7887 -2.7749 -2.7595 -2.7431 -2.7075 -2.6963 -2.6857 -2.6609
-2.6597 -2.5987 -2.5818 -2.5569 -2.5471 -2.5075 -2.5047 -2.4118
-2.3832 -2.3823 -2.1696 -1.9278
highest occupied level (ev): -1.9278
! total energy = -4295.30257738 Ry
estimated scf accuracy < 4.7E-12 Ry
convergence has been achieved in 8 iterations
ROUTINE_ZERO BEGINNING
check_charge 499.999999999999
zero_current : 46.09s CPU 46.62s WALL ( 3 calls)
ZERO CURRENT CALCULATED
routine_zero : 46.09s CPU 46.62s WALL ( 3 calls)
calcolo_i : 33.60s CPU 36.62s WALL ( 3 calls)
IONIC CURRENT CALCULATED
charge density from previous step
total cpu time spent up to now is 2535.1 secs
Self-consistent Calculation
iteration # 1 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-07, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.89E-09, avg # of iterations = 2.0
total cpu time spent up to now is 2562.6 secs
total energy = -4295.30230630 Ry
estimated scf accuracy < 0.00006390 Ry
iteration # 2 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.39E-09, avg # of iterations = 2.0
total cpu time spent up to now is 2578.0 secs
total energy = -4295.30231977 Ry
estimated scf accuracy < 0.00000627 Ry
iteration # 3 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.27E-10, avg # of iterations = 2.0
total cpu time spent up to now is 2594.1 secs
total energy = -4295.30232120 Ry
estimated scf accuracy < 0.00000099 Ry
iteration # 4 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.89E-11, avg # of iterations = 2.0
total cpu time spent up to now is 2609.5 secs
total energy = -4295.30232140 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 5 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.44E-12, avg # of iterations = 2.0
total cpu time spent up to now is 2624.6 secs
total energy = -4295.30232140 Ry
estimated scf accuracy < 5.2E-09 Ry
iteration # 6 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.21E-13, avg # of iterations = 3.0
total cpu time spent up to now is 2641.1 secs
total energy = -4295.30232140 Ry
estimated scf accuracy < 5.7E-10 Ry
iteration # 7 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 2.0
total cpu time spent up to now is 2655.4 secs
total energy = -4295.30232140 Ry
estimated scf accuracy < 3.7E-11 Ry
iteration # 8 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 2666.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 (124544 PWs) bands (ev):
-22.4221 -22.3480 -22.0242 -21.9079 -21.8808 -21.8316 -21.8203 -21.7857
-21.7568 -21.6944 -21.6521 -21.6134 -21.6059 -21.5916 -21.5760 -21.5314
-21.5147 -21.5064 -21.5004 -21.4857 -21.4837 -21.4676 -21.4646 -21.4476
-21.4376 -21.4135 -21.4076 -21.3977 -21.3869 -21.3590 -21.3553 -21.3468
-21.3366 -21.3064 -21.3045 -21.2749 -21.2653 -21.2501 -21.2427 -21.2275
-21.2103 -21.2060 -21.1823 -21.1756 -21.1718 -21.1576 -21.1529 -21.1337
-21.1271 -21.1184 -21.0910 -21.0852 -21.0661 -21.0451 -21.0315 -21.0239
-21.0075 -20.9896 -20.9855 -20.9768 -20.9698 -20.9598 -20.9495 -20.9384
-20.9185 -20.9033 -20.8910 -20.8803 -20.8700 -20.8650 -20.8615 -20.8551
-20.8196 -20.8123 -20.7969 -20.7808 -20.7585 -20.7568 -20.7470 -20.7293
-20.7057 -20.6840 -20.6777 -20.6723 -20.6600 -20.6413 -20.6312 -20.6083
-20.5940 -20.5623 -20.5607 -20.5543 -20.5355 -20.5114 -20.5016 -20.4927
-20.4628 -20.4500 -20.4412 -20.4325 -20.3880 -20.3788 -20.3645 -20.3511
-20.3254 -20.3156 -20.3076 -20.2883 -20.2793 -20.2744 -20.2615 -20.2378
-20.2326 -20.2141 -20.1822 -20.1387 -20.1292 -20.0977 -20.0654 -20.0224
-19.9215 -19.7133 -19.6992 -19.6690 -19.6234 -10.4628 -10.4129 -10.2439
-10.0180 -9.9469 -9.9313 -9.9066 -9.8342 -9.7893 -9.7749 -9.6666
-9.6522 -9.5860 -9.5765 -9.5416 -9.5318 -9.5192 -9.5039 -9.4789
-9.4273 -9.3905 -9.3835 -9.3750 -9.3721 -9.3277 -9.3188 -9.3114
-9.3006 -9.2936 -9.2901 -9.2780 -9.2756 -9.2700 -9.2653 -9.2580
-9.2294 -9.2238 -9.2048 -9.1790 -9.1642 -9.1605 -9.1557 -9.1411
-9.1302 -9.1102 -9.0956 -9.0664 -9.0532 -9.0497 -9.0424 -9.0300
-9.0128 -9.0007 -8.9866 -8.9680 -8.9496 -8.9378 -8.9239 -8.9141
-8.8737 -8.8652 -8.8607 -8.8490 -8.8333 -8.8292 -8.8059 -8.7947
-8.7778 -8.7762 -8.7602 -8.7463 -8.7387 -8.7358 -8.7032 -8.6958
-8.6932 -8.6817 -8.6701 -8.6485 -8.6471 -8.6435 -8.6320 -8.6174
-8.5892 -8.5535 -8.5397 -8.5267 -8.5131 -8.5016 -8.4969 -8.4902
-8.4772 -8.4669 -8.4569 -8.4547 -8.4480 -8.4335 -8.4102 -8.4082
-8.3807 -8.3763 -8.3595 -8.3463 -8.3302 -8.3089 -8.2877 -8.2841
-8.2800 -8.2181 -8.1566 -8.1422 -8.1313 -8.1181 -8.1016 -8.0614
-8.0527 -8.0164 -7.9982 -7.9884 -7.9646 -7.8018 -7.7894 -7.7666
-7.6538 -7.4785 -6.9630 -6.9290 -6.9101 -6.8262 -6.7969 -6.7822
-6.7318 -6.6559 -6.6027 -6.5800 -6.5349 -6.5149 -6.4927 -6.4549
-6.4142 -6.3831 -6.3523 -6.3398 -6.3242 -6.2966 -6.2842 -6.2546
-6.2300 -6.1990 -6.1809 -6.1640 -6.1581 -6.1289 -6.1098 -6.0992
-6.0704 -6.0539 -6.0190 -6.0056 -5.9859 -5.9754 -5.9508 -5.9266
-5.9095 -5.9066 -5.8741 -5.8650 -5.8403 -5.8262 -5.8044 -5.7623
-5.7499 -5.7144 -5.7069 -5.6882 -5.6612 -5.6600 -5.6365 -5.6194
-5.6029 -5.5741 -5.5335 -5.5022 -5.4946 -5.4692 -5.4544 -5.4221
-5.3992 -5.3896 -5.3764 -5.3608 -5.3507 -5.3308 -5.3183 -5.3075
-5.2898 -5.2716 -5.2653 -5.2432 -5.2377 -5.1990 -5.1935 -5.1747
-5.1575 -5.1459 -5.1249 -5.1096 -5.0760 -5.0658 -5.0318 -5.0029
-4.9951 -4.9890 -4.9577 -4.9434 -4.9219 -4.9017 -4.8943 -4.8829
-4.8685 -4.8463 -4.8362 -4.8200 -4.8010 -4.7382 -4.7275 -4.7205
-4.6916 -4.6828 -4.6429 -4.6329 -4.6112 -4.5899 -4.5856 -4.5577
-4.5425 -4.5098 -4.5003 -4.4894 -4.4775 -4.4483 -4.4104 -4.3824
-4.3649 -4.2701 -4.2202 -4.1926 -4.1734 -4.1607 -4.0891 -4.0575
-4.0240 -3.9970 -3.9758 -3.9704 -3.9074 -3.8546 -3.8406 -3.8202
-3.8088 -3.7973 -3.7748 -3.7734 -3.7465 -3.7317 -3.7202 -3.7109
-3.6973 -3.6708 -3.6592 -3.6483 -3.6430 -3.6386 -3.6208 -3.6077
-3.5850 -3.5794 -3.5656 -3.5602 -3.5483 -3.5434 -3.5304 -3.5154
-3.5124 -3.4973 -3.4887 -3.4800 -3.4692 -3.4578 -3.4566 -3.4452
-3.4265 -3.4153 -3.4087 -3.3946 -3.3806 -3.3770 -3.3645 -3.3530
-3.3477 -3.3420 -3.3397 -3.3268 -3.3169 -3.3138 -3.3068 -3.2907
-3.2842 -3.2773 -3.2699 -3.2670 -3.2420 -3.2392 -3.2271 -3.2249
-3.2106 -3.2071 -3.1950 -3.1947 -3.1786 -3.1693 -3.1550 -3.1380
-3.1367 -3.1258 -3.1173 -3.0992 -3.0959 -3.0690 -3.0658 -3.0391
-3.0270 -3.0259 -3.0102 -3.0014 -2.9901 -2.9873 -2.9680 -2.9613
-2.9558 -2.9483 -2.9359 -2.9331 -2.9221 -2.9132 -2.9017 -2.8911
-2.8863 -2.8722 -2.8645 -2.8457 -2.8391 -2.8249 -2.8071 -2.7914
-2.7886 -2.7750 -2.7597 -2.7433 -2.7077 -2.6963 -2.6849 -2.6607
-2.6592 -2.5985 -2.5819 -2.5572 -2.5473 -2.5075 -2.5047 -2.4122
-2.3836 -2.3819 -2.1693 -1.9283
highest occupied level (ev): -1.9283
! total energy = -4295.30232140 Ry
estimated scf accuracy < 4.7E-12 Ry
convergence has been achieved in 8 iterations
charge density from previous step
BEGIN: HARTREE & KOHN
check_charge 499.999999999999
check_charge 500.000000000000
check_charge 499.999999999999
hartree_curr : 16.74s CPU 17.67s WALL ( 3 calls)
HARTREE CURRENT CALCULATED
xc_current : 0.19s CPU 0.19s WALL ( 3 calls)
X-C CURRENT CALCULATED
charge density from previous step
project : 1026.36s CPU 1096.33s WALL ( 7 calls)
kohn-first : 1.38s CPU 1.39s WALL ( 7 calls)
kohn-second : 1.37s CPU 1.38s WALL ( 7 calls)
KOHN POLARIZATION 1 COMPLETED
project : 1172.86s CPU 1252.18s WALL ( 8 calls)
kohn-first : 1.58s CPU 1.59s WALL ( 8 calls)
kohn-second : 1.57s CPU 1.58s WALL ( 8 calls)
KOHN POLARIZATION 2 COMPLETED
project : 1319.99s CPU 1408.64s WALL ( 9 calls)
kohn-first : 1.77s CPU 1.78s WALL ( 9 calls)
kohn-second : 1.77s CPU 1.77s WALL ( 9 calls)
KOHN POLARIZATION 3 COMPLETED
kohn_current : 1380.84s CPU 1470.55s WALL ( 3 calls)
KOHN CURRENT CALCULATED
total energy current: -0.564261299379E-02 -0.717512176205E-02 0.278813006402E-01
center of mass velocity of type 1: 0.931377319655E-20 -0.199275939018E-18 0.150572666678E-18
center of mass velocity of type 2: 0.409417946765E-19 0.372550927862E-19 0.155229553276E-19
STEP 953104 92.0752309900000
charge density from previous step
total cpu time spent up to now is 3164.6 secs
Self-consistent Calculation
iteration # 1 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-03, avg # of iterations = 4.0
total cpu time spent up to now is 3186.7 secs
total energy = -4292.64703764 Ry
estimated scf accuracy < 11.05074957 Ry
iteration # 2 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.11E-03, avg # of iterations = 2.0
total cpu time spent up to now is 3202.2 secs
total energy = -4295.03889581 Ry
estimated scf accuracy < 0.90702109 Ry
iteration # 3 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.07E-05, avg # of iterations = 3.0
total cpu time spent up to now is 3218.8 secs
total energy = -4295.23653491 Ry
estimated scf accuracy < 0.13960457 Ry
iteration # 4 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.40E-05, avg # of iterations = 3.0
total cpu time spent up to now is 3234.4 secs
total energy = -4295.26594716 Ry
estimated scf accuracy < 0.00776251 Ry
iteration # 5 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.76E-07, avg # of iterations = 4.0
total cpu time spent up to now is 3250.3 secs
total energy = -4295.26695097 Ry
estimated scf accuracy < 0.00146993 Ry
iteration # 6 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.47E-07, avg # of iterations = 4.0
total cpu time spent up to now is 3266.9 secs
total energy = -4295.26730225 Ry
estimated scf accuracy < 0.00020755 Ry
iteration # 7 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.08E-08, avg # of iterations = 3.0
total cpu time spent up to now is 3281.0 secs
total energy = -4295.26734189 Ry
estimated scf accuracy < 0.00001299 Ry
iteration # 8 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.30E-09, avg # of iterations = 3.0
total cpu time spent up to now is 3297.7 secs
total energy = -4295.26734500 Ry
estimated scf accuracy < 0.00000188 Ry
iteration # 9 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.88E-10, avg # of iterations = 3.0
total cpu time spent up to now is 3313.2 secs
total energy = -4295.26734537 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 10 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.19E-11, avg # of iterations = 3.0
total cpu time spent up to now is 3329.7 secs
total energy = -4295.26734539 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 11 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.29E-12, avg # of iterations = 3.0
total cpu time spent up to now is 3345.7 secs
total energy = -4295.26734540 Ry
estimated scf accuracy < 2.3E-09 Ry
iteration # 12 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.33E-13, avg # of iterations = 3.0
total cpu time spent up to now is 3361.8 secs
total energy = -4295.26734540 Ry
estimated scf accuracy < 3.9E-10 Ry
iteration # 13 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 2.0
total cpu time spent up to now is 3374.5 secs
total energy = -4295.26734540 Ry
estimated scf accuracy < 3.4E-11 Ry
iteration # 14 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 3385.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 (124544 PWs) bands (ev):
-22.1945 -22.0639 -22.0207 -21.9450 -21.9196 -21.8717 -21.8659 -21.8111
-21.7384 -21.7024 -21.6882 -21.6707 -21.6524 -21.6333 -21.6168 -21.6085
-21.5843 -21.5683 -21.5287 -21.5228 -21.5195 -21.4907 -21.4714 -21.4616
-21.4498 -21.4432 -21.4341 -21.4076 -21.4049 -21.3868 -21.3753 -21.3606
-21.3467 -21.3385 -21.3198 -21.3130 -21.2881 -21.2827 -21.2790 -21.2663
-21.2520 -21.2435 -21.2387 -21.2284 -21.2261 -21.2106 -21.2064 -21.1865
-21.1723 -21.1676 -21.1543 -21.1435 -21.1319 -21.1213 -21.0900 -21.0859
-21.0723 -21.0584 -21.0519 -21.0370 -21.0292 -21.0152 -21.0009 -20.9976
-20.9626 -20.9449 -20.9329 -20.9135 -20.9034 -20.8858 -20.8529 -20.8206
-20.8094 -20.7864 -20.7843 -20.7667 -20.7649 -20.7561 -20.7524 -20.7353
-20.7217 -20.7110 -20.6916 -20.6717 -20.6541 -20.6459 -20.6418 -20.6310
-20.6111 -20.5989 -20.5858 -20.5803 -20.5534 -20.5350 -20.4980 -20.4872
-20.4761 -20.4603 -20.4491 -20.4450 -20.4356 -20.4222 -20.4128 -20.4047
-20.3837 -20.3655 -20.3310 -20.3172 -20.3046 -20.2973 -20.2882 -20.2573
-20.2499 -20.2484 -20.2396 -20.1239 -20.1060 -20.0875 -20.0170 -20.0126
-19.8834 -19.8227 -19.7867 -19.6692 -19.5167 -10.2961 -10.2489 -10.0559
-9.9808 -9.9487 -9.9102 -9.8917 -9.7462 -9.7177 -9.6777 -9.6626
-9.6004 -9.5817 -9.5675 -9.5665 -9.5606 -9.5480 -9.5152 -9.5022
-9.4941 -9.4690 -9.4664 -9.4537 -9.4415 -9.4325 -9.4219 -9.4149
-9.4019 -9.3842 -9.3692 -9.3641 -9.3547 -9.3362 -9.3095 -9.3011
-9.2634 -9.2458 -9.2396 -9.2308 -9.2007 -9.1884 -9.1673 -9.1499
-9.1446 -9.1156 -9.1062 -9.0922 -9.0864 -9.0825 -9.0783 -9.0612
-9.0548 -9.0444 -9.0294 -9.0153 -9.0039 -8.9825 -8.9746 -8.9592
-8.9447 -8.9338 -8.9154 -8.8948 -8.8810 -8.8695 -8.8571 -8.8137
-8.7979 -8.7889 -8.7748 -8.7595 -8.7535 -8.7405 -8.7365 -8.7359
-8.7038 -8.6683 -8.6638 -8.6479 -8.6422 -8.6276 -8.6218 -8.6143
-8.6075 -8.5756 -8.5683 -8.5557 -8.5375 -8.5286 -8.5056 -8.4865
-8.4724 -8.4701 -8.4347 -8.4309 -8.4148 -8.3998 -8.3683 -8.3583
-8.3492 -8.3437 -8.3326 -8.3265 -8.3087 -8.2980 -8.2775 -8.2601
-8.2446 -8.2119 -8.1928 -8.1862 -8.1375 -8.1299 -8.0961 -8.0892
-8.0843 -8.0088 -7.9875 -7.8533 -7.8145 -7.7111 -7.6995 -7.6632
-7.6195 -7.6043 -7.2381 -6.9046 -6.8618 -6.8427 -6.8175 -6.7894
-6.7644 -6.7228 -6.6824 -6.6727 -6.6165 -6.5775 -6.5198 -6.5058
-6.4920 -6.4426 -6.4376 -6.3788 -6.3563 -6.3352 -6.3063 -6.2914
-6.2735 -6.2253 -6.2150 -6.1847 -6.1671 -6.1452 -6.1239 -6.1038
-6.0680 -6.0523 -6.0242 -6.0080 -5.9767 -5.9640 -5.9636 -5.9373
-5.9113 -5.9029 -5.8686 -5.8611 -5.8489 -5.8147 -5.8036 -5.7857
-5.7734 -5.7306 -5.7219 -5.7079 -5.6903 -5.6706 -5.6366 -5.6230
-5.6187 -5.6017 -5.5821 -5.5534 -5.5371 -5.5255 -5.4898 -5.4728
-5.4371 -5.3926 -5.3634 -5.3621 -5.3439 -5.3264 -5.3106 -5.2902
-5.2846 -5.2570 -5.2399 -5.2331 -5.2210 -5.2167 -5.1992 -5.1765
-5.1712 -5.1526 -5.1450 -5.1066 -5.0832 -5.0760 -5.0330 -5.0046
-4.9923 -4.9729 -4.9575 -4.9348 -4.9152 -4.8970 -4.8921 -4.8606
-4.8453 -4.8380 -4.8291 -4.7944 -4.7757 -4.7486 -4.7379 -4.7174
-4.6880 -4.6503 -4.6399 -4.6326 -4.6190 -4.5907 -4.5837 -4.5533
-4.5435 -4.5179 -4.4960 -4.4864 -4.4404 -4.4159 -4.4127 -4.3622
-4.3340 -4.3143 -4.2194 -4.1852 -4.1358 -4.1213 -4.0849 -4.0532
-4.0348 -4.0235 -4.0086 -3.9994 -3.9534 -3.9054 -3.8625 -3.8308
-3.8072 -3.8056 -3.7843 -3.7757 -3.7593 -3.7545 -3.7404 -3.7308
-3.7116 -3.6993 -3.6805 -3.6694 -3.6615 -3.6471 -3.6376 -3.6253
-3.6144 -3.6006 -3.5877 -3.5779 -3.5718 -3.5669 -3.5604 -3.5558
-3.5445 -3.5301 -3.5232 -3.5044 -3.4911 -3.4875 -3.4821 -3.4616
-3.4607 -3.4557 -3.4418 -3.4156 -3.4079 -3.3997 -3.3889 -3.3772
-3.3700 -3.3636 -3.3591 -3.3543 -3.3494 -3.3406 -3.3278 -3.3177
-3.3167 -3.3036 -3.2882 -3.2775 -3.2686 -3.2586 -3.2478 -3.2466
-3.2336 -3.2237 -3.2147 -3.2018 -3.1978 -3.1858 -3.1740 -3.1676
-3.1578 -3.1362 -3.1288 -3.1243 -3.1150 -3.0974 -3.0969 -3.0857
-3.0769 -3.0637 -3.0539 -3.0382 -3.0360 -3.0124 -3.0088 -2.9834
-2.9711 -2.9575 -2.9276 -2.9120 -2.9035 -2.8823 -2.8797 -2.8642
-2.8624 -2.8580 -2.8240 -2.8149 -2.7913 -2.7686 -2.7632 -2.7493
-2.7409 -2.7295 -2.7225 -2.7139 -2.6960 -2.6826 -2.6673 -2.6479
-2.6153 -2.6112 -2.5816 -2.5448 -2.5332 -2.4803 -2.4767 -2.3230
-2.3045 -2.2860 -2.2002 -2.0963
highest occupied level (ev): -2.0963
! total energy = -4295.26734540 Ry
estimated scf accuracy < 6.5E-12 Ry
convergence has been achieved in 14 iterations
charge density from previous step
total cpu time spent up to now is 3386.0 secs
Self-consistent Calculation
iteration # 1 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-07, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.36E-09, avg # of iterations = 2.0
total cpu time spent up to now is 3413.3 secs
total energy = -4295.26738806 Ry
estimated scf accuracy < 0.00006910 Ry
iteration # 2 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.91E-09, avg # of iterations = 2.0
total cpu time spent up to now is 3429.0 secs
total energy = -4295.26740304 Ry
estimated scf accuracy < 0.00000825 Ry
iteration # 3 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.25E-10, avg # of iterations = 3.0
total cpu time spent up to now is 3445.4 secs
total energy = -4295.26740496 Ry
estimated scf accuracy < 0.00000117 Ry
iteration # 4 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.17E-10, avg # of iterations = 3.0
total cpu time spent up to now is 3460.6 secs
total energy = -4295.26740518 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 5 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.71E-12, avg # of iterations = 3.0
total cpu time spent up to now is 3476.9 secs
total energy = -4295.26740518 Ry
estimated scf accuracy < 9.6E-09 Ry
iteration # 6 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.56E-13, avg # of iterations = 3.0
total cpu time spent up to now is 3493.0 secs
total energy = -4295.26740519 Ry
estimated scf accuracy < 1.1E-09 Ry
iteration # 7 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.07E-13, avg # of iterations = 4.0
total cpu time spent up to now is 3508.6 secs
total energy = -4295.26740519 Ry
estimated scf accuracy < 9.0E-11 Ry
iteration # 8 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 2.0
total cpu time spent up to now is 3520.3 secs
total energy = -4295.26740519 Ry
estimated scf accuracy < 2.2E-11 Ry
iteration # 9 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 3531.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 (124544 PWs) bands (ev):
-22.1939 -22.0652 -22.0223 -21.9453 -21.9190 -21.8714 -21.8656 -21.8111
-21.7374 -21.7040 -21.6878 -21.6706 -21.6532 -21.6328 -21.6166 -21.6085
-21.5839 -21.5684 -21.5289 -21.5223 -21.5194 -21.4903 -21.4711 -21.4610
-21.4492 -21.4429 -21.4337 -21.4083 -21.4052 -21.3866 -21.3753 -21.3607
-21.3466 -21.3382 -21.3194 -21.3125 -21.2882 -21.2833 -21.2793 -21.2675
-21.2521 -21.2436 -21.2388 -21.2287 -21.2265 -21.2109 -21.2064 -21.1871
-21.1717 -21.1668 -21.1536 -21.1434 -21.1318 -21.1215 -21.0896 -21.0855
-21.0723 -21.0585 -21.0516 -21.0374 -21.0298 -21.0155 -21.0018 -20.9980
-20.9624 -20.9447 -20.9327 -20.9134 -20.9034 -20.8858 -20.8528 -20.8203
-20.8085 -20.7866 -20.7846 -20.7670 -20.7649 -20.7565 -20.7525 -20.7354
-20.7224 -20.7105 -20.6918 -20.6716 -20.6547 -20.6455 -20.6424 -20.6310
-20.6114 -20.5993 -20.5861 -20.5808 -20.5529 -20.5344 -20.4991 -20.4866
-20.4762 -20.4608 -20.4496 -20.4452 -20.4359 -20.4219 -20.4132 -20.4054
-20.3841 -20.3657 -20.3317 -20.3165 -20.3042 -20.2965 -20.2871 -20.2563
-20.2503 -20.2483 -20.2401 -20.1237 -20.1047 -20.0875 -20.0167 -20.0124
-19.8833 -19.8229 -19.7870 -19.6694 -19.5177 -10.2946 -10.2507 -10.0552
-9.9806 -9.9502 -9.9109 -9.8906 -9.7458 -9.7179 -9.6797 -9.6623
-9.5990 -9.5817 -9.5678 -9.5667 -9.5605 -9.5478 -9.5155 -9.5024
-9.4935 -9.4686 -9.4662 -9.4529 -9.4410 -9.4322 -9.4216 -9.4145
-9.4019 -9.3844 -9.3695 -9.3642 -9.3540 -9.3362 -9.3093 -9.3023
-9.2635 -9.2461 -9.2393 -9.2308 -9.2011 -9.1886 -9.1664 -9.1499
-9.1442 -9.1153 -9.1057 -9.0923 -9.0862 -9.0822 -9.0782 -9.0613
-9.0546 -9.0440 -9.0307 -9.0155 -9.0046 -8.9833 -8.9750 -8.9593
-8.9442 -8.9338 -8.9150 -8.8930 -8.8812 -8.8709 -8.8574 -8.8138
-8.7978 -8.7885 -8.7745 -8.7590 -8.7531 -8.7400 -8.7361 -8.7354
-8.7035 -8.6684 -8.6636 -8.6477 -8.6422 -8.6275 -8.6220 -8.6143
-8.6075 -8.5757 -8.5683 -8.5556 -8.5375 -8.5288 -8.5063 -8.4865
-8.4725 -8.4706 -8.4344 -8.4307 -8.4149 -8.3999 -8.3684 -8.3582
-8.3494 -8.3438 -8.3329 -8.3264 -8.3098 -8.2985 -8.2778 -8.2604
-8.2450 -8.2113 -8.1926 -8.1857 -8.1381 -8.1294 -8.0957 -8.0897
-8.0845 -8.0078 -7.9876 -7.8539 -7.8151 -7.7112 -7.6998 -7.6625
-7.6205 -7.6040 -7.2385 -6.9045 -6.8618 -6.8424 -6.8173 -6.7893
-6.7644 -6.7227 -6.6823 -6.6727 -6.6163 -6.5777 -6.5199 -6.5060
-6.4922 -6.4428 -6.4380 -6.3792 -6.3565 -6.3354 -6.3063 -6.2919
-6.2734 -6.2252 -6.2151 -6.1851 -6.1670 -6.1451 -6.1239 -6.1037
-6.0681 -6.0529 -6.0244 -6.0082 -5.9768 -5.9642 -5.9636 -5.9373
-5.9113 -5.9029 -5.8687 -5.8613 -5.8489 -5.8146 -5.8037 -5.7858
-5.7734 -5.7306 -5.7216 -5.7079 -5.6903 -5.6706 -5.6366 -5.6230
-5.6188 -5.6015 -5.5822 -5.5533 -5.5368 -5.5255 -5.4899 -5.4727
-5.4371 -5.3928 -5.3634 -5.3622 -5.3439 -5.3264 -5.3106 -5.2902
-5.2846 -5.2571 -5.2397 -5.2330 -5.2214 -5.2169 -5.1993 -5.1764
-5.1710 -5.1525 -5.1447 -5.1064 -5.0832 -5.0761 -5.0332 -5.0046
-4.9923 -4.9730 -4.9574 -4.9348 -4.9153 -4.8969 -4.8921 -4.8605
-4.8452 -4.8380 -4.8291 -4.7942 -4.7755 -4.7485 -4.7376 -4.7174
-4.6883 -4.6507 -4.6401 -4.6329 -4.6194 -4.5908 -4.5838 -4.5530
-4.5434 -4.5178 -4.4957 -4.4864 -4.4402 -4.4159 -4.4128 -4.3620
-4.3337 -4.3145 -4.2191 -4.1853 -4.1359 -4.1216 -4.0848 -4.0533
-4.0348 -4.0235 -4.0084 -3.9991 -3.9537 -3.9055 -3.8626 -3.8304
-3.8073 -3.8053 -3.7844 -3.7757 -3.7594 -3.7545 -3.7405 -3.7308
-3.7116 -3.6993 -3.6805 -3.6693 -3.6613 -3.6471 -3.6376 -3.6254
-3.6144 -3.6005 -3.5877 -3.5777 -3.5718 -3.5668 -3.5602 -3.5555
-3.5446 -3.5301 -3.5230 -3.5045 -3.4911 -3.4873 -3.4820 -3.4617
-3.4608 -3.4556 -3.4419 -3.4155 -3.4081 -3.3996 -3.3892 -3.3774
-3.3700 -3.3637 -3.3591 -3.3545 -3.3495 -3.3407 -3.3279 -3.3179
-3.3167 -3.3035 -3.2883 -3.2775 -3.2689 -3.2586 -3.2481 -3.2465
-3.2336 -3.2237 -3.2147 -3.2020 -3.1980 -3.1859 -3.1740 -3.1678
-3.1580 -3.1366 -3.1288 -3.1244 -3.1150 -3.0975 -3.0970 -3.0857
-3.0770 -3.0640 -3.0539 -3.0384 -3.0361 -3.0124 -3.0089 -2.9834
-2.9710 -2.9581 -2.9277 -2.9122 -2.9038 -2.8825 -2.8798 -2.8643
-2.8624 -2.8581 -2.8242 -2.8152 -2.7912 -2.7683 -2.7628 -2.7492
-2.7405 -2.7291 -2.7224 -2.7142 -2.6959 -2.6824 -2.6670 -2.6477
-2.6152 -2.6111 -2.5816 -2.5444 -2.5330 -2.4802 -2.4765 -2.3228
-2.3043 -2.2862 -2.2005 -2.0968
highest occupied level (ev): -2.0968
! total energy = -4295.26740519 Ry
estimated scf accuracy < 1.2E-12 Ry
convergence has been achieved in 9 iterations
ROUTINE_ZERO BEGINNING
check_charge 500.000000000000
zero_current : 61.40s CPU 62.12s WALL ( 4 calls)
ZERO CURRENT CALCULATED
routine_zero : 61.40s CPU 62.12s WALL ( 4 calls)
calcolo_i : 44.85s CPU 48.86s WALL ( 4 calls)
IONIC CURRENT CALCULATED
charge density from previous step
total cpu time spent up to now is 3559.5 secs
Self-consistent Calculation
iteration # 1 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-07, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.36E-09, avg # of iterations = 2.0
total cpu time spent up to now is 3587.1 secs
total energy = -4295.26743039 Ry
estimated scf accuracy < 0.00006908 Ry
iteration # 2 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.91E-09, avg # of iterations = 2.0
total cpu time spent up to now is 3602.7 secs
total energy = -4295.26744537 Ry
estimated scf accuracy < 0.00000823 Ry
iteration # 3 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.23E-10, avg # of iterations = 3.0
total cpu time spent up to now is 3619.2 secs
total energy = -4295.26744728 Ry
estimated scf accuracy < 0.00000117 Ry
iteration # 4 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.17E-10, avg # of iterations = 3.0
total cpu time spent up to now is 3634.6 secs
total energy = -4295.26744750 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 5 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.72E-12, avg # of iterations = 3.0
total cpu time spent up to now is 3651.0 secs
total energy = -4295.26744751 Ry
estimated scf accuracy < 9.5E-09 Ry
iteration # 6 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.54E-13, avg # of iterations = 3.0
total cpu time spent up to now is 3667.2 secs
total energy = -4295.26744751 Ry
estimated scf accuracy < 1.1E-09 Ry
iteration # 7 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.07E-13, avg # of iterations = 4.0
total cpu time spent up to now is 3682.8 secs
total energy = -4295.26744751 Ry
estimated scf accuracy < 9.0E-11 Ry
iteration # 8 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 2.0
total cpu time spent up to now is 3694.6 secs
total energy = -4295.26744751 Ry
estimated scf accuracy < 2.2E-11 Ry
iteration # 9 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 3705.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 (124544 PWs) bands (ev):
-22.1933 -22.0666 -22.0239 -21.9457 -21.9185 -21.8713 -21.8653 -21.8112
-21.7364 -21.7057 -21.6874 -21.6705 -21.6539 -21.6324 -21.6165 -21.6086
-21.5835 -21.5685 -21.5292 -21.5218 -21.5193 -21.4899 -21.4708 -21.4605
-21.4485 -21.4426 -21.4333 -21.4091 -21.4055 -21.3863 -21.3752 -21.3608
-21.3465 -21.3378 -21.3189 -21.3119 -21.2884 -21.2840 -21.2796 -21.2686
-21.2523 -21.2437 -21.2389 -21.2289 -21.2268 -21.2112 -21.2064 -21.1879
-21.1713 -21.1659 -21.1527 -21.1432 -21.1317 -21.1216 -21.0893 -21.0851
-21.0723 -21.0587 -21.0513 -21.0378 -21.0305 -21.0158 -21.0027 -20.9983
-20.9622 -20.9444 -20.9326 -20.9134 -20.9033 -20.8857 -20.8526 -20.8200
-20.8076 -20.7868 -20.7848 -20.7674 -20.7649 -20.7568 -20.7526 -20.7354
-20.7232 -20.7100 -20.6919 -20.6715 -20.6553 -20.6452 -20.6427 -20.6310
-20.6117 -20.5996 -20.5865 -20.5814 -20.5524 -20.5337 -20.5002 -20.4860
-20.4764 -20.4614 -20.4501 -20.4455 -20.4362 -20.4217 -20.4137 -20.4060
-20.3845 -20.3658 -20.3324 -20.3159 -20.3039 -20.2956 -20.2861 -20.2554
-20.2507 -20.2482 -20.2406 -20.1236 -20.1034 -20.0874 -20.0164 -20.0123
-19.8833 -19.8232 -19.7873 -19.6697 -19.5187 -10.2930 -10.2526 -10.0544
-9.9805 -9.9516 -9.9116 -9.8895 -9.7454 -9.7181 -9.6820 -9.6617
-9.5977 -9.5817 -9.5681 -9.5668 -9.5604 -9.5475 -9.5158 -9.5027
-9.4928 -9.4684 -9.4660 -9.4521 -9.4405 -9.4319 -9.4212 -9.4140
-9.4019 -9.3846 -9.3698 -9.3642 -9.3534 -9.3361 -9.3092 -9.3035
-9.2636 -9.2465 -9.2390 -9.2309 -9.2016 -9.1889 -9.1655 -9.1499
-9.1439 -9.1150 -9.1052 -9.0925 -9.0861 -9.0818 -9.0781 -9.0614
-9.0544 -9.0437 -9.0321 -9.0156 -9.0053 -8.9843 -8.9754 -8.9595
-8.9437 -8.9337 -8.9146 -8.8913 -8.8814 -8.8722 -8.8577 -8.8139
-8.7978 -8.7881 -8.7741 -8.7585 -8.7527 -8.7395 -8.7361 -8.7343
-8.7031 -8.6684 -8.6635 -8.6476 -8.6423 -8.6275 -8.6221 -8.6142
-8.6075 -8.5756 -8.5683 -8.5555 -8.5375 -8.5290 -8.5069 -8.4865
-8.4726 -8.4710 -8.4340 -8.4305 -8.4151 -8.4000 -8.3685 -8.3580
-8.3496 -8.3439 -8.3331 -8.3262 -8.3111 -8.2988 -8.2782 -8.2606
-8.2454 -8.2107 -8.1925 -8.1852 -8.1387 -8.1289 -8.0953 -8.0901
-8.0848 -8.0068 -7.9877 -7.8546 -7.8156 -7.7112 -7.7002 -7.6619
-7.6214 -7.6038 -7.2389 -6.9045 -6.8618 -6.8420 -6.8170 -6.7892
-6.7645 -6.7227 -6.6823 -6.6727 -6.6161 -6.5778 -6.5199 -6.5061
-6.4923 -6.4430 -6.4383 -6.3796 -6.3568 -6.3356 -6.3063 -6.2924
-6.2733 -6.2251 -6.2152 -6.1855 -6.1668 -6.1451 -6.1239 -6.1037
-6.0682 -6.0534 -6.0246 -6.0084 -5.9768 -5.9644 -5.9636 -5.9372
-5.9114 -5.9029 -5.8689 -5.8615 -5.8489 -5.8145 -5.8039 -5.7858
-5.7733 -5.7307 -5.7214 -5.7079 -5.6903 -5.6706 -5.6365 -5.6230
-5.6188 -5.6014 -5.5824 -5.5533 -5.5365 -5.5256 -5.4900 -5.4726
-5.4371 -5.3929 -5.3634 -5.3622 -5.3439 -5.3265 -5.3106 -5.2902
-5.2846 -5.2572 -5.2395 -5.2330 -5.2217 -5.2171 -5.1993 -5.1764
-5.1708 -5.1523 -5.1445 -5.1062 -5.0832 -5.0761 -5.0335 -5.0047
-4.9924 -4.9732 -4.9574 -4.9347 -4.9153 -4.8968 -4.8921 -4.8605
-4.8452 -4.8380 -4.8290 -4.7939 -4.7754 -4.7484 -4.7373 -4.7174
-4.6885 -4.6512 -4.6402 -4.6332 -4.6199 -4.5908 -4.5839 -4.5528
-4.5434 -4.5178 -4.4954 -4.4863 -4.4400 -4.4160 -4.4130 -4.3619
-4.3334 -4.3148 -4.2188 -4.1854 -4.1360 -4.1219 -4.0848 -4.0534
-4.0347 -4.0235 -4.0083 -3.9988 -3.9539 -3.9056 -3.8627 -3.8300
-3.8074 -3.8049 -3.7845 -3.7757 -3.7594 -3.7545 -3.7405 -3.7308
-3.7115 -3.6994 -3.6806 -3.6692 -3.6610 -3.6470 -3.6376 -3.6254
-3.6145 -3.6004 -3.5878 -3.5776 -3.5718 -3.5668 -3.5600 -3.5552
-3.5447 -3.5302 -3.5228 -3.5047 -3.4912 -3.4871 -3.4819 -3.4618
-3.4608 -3.4555 -3.4420 -3.4154 -3.4083 -3.3994 -3.3894 -3.3776
-3.3700 -3.3637 -3.3591 -3.3546 -3.3495 -3.3408 -3.3280 -3.3180
-3.3167 -3.3033 -3.2883 -3.2776 -3.2691 -3.2586 -3.2484 -3.2465
-3.2336 -3.2238 -3.2146 -3.2021 -3.1982 -3.1860 -3.1740 -3.1679
-3.1581 -3.1369 -3.1288 -3.1244 -3.1150 -3.0976 -3.0971 -3.0857
-3.0770 -3.0642 -3.0540 -3.0387 -3.0361 -3.0124 -3.0089 -2.9835
-2.9709 -2.9588 -2.9278 -2.9125 -2.9040 -2.8826 -2.8799 -2.8643
-2.8625 -2.8582 -2.8245 -2.8156 -2.7912 -2.7679 -2.7624 -2.7492
-2.7401 -2.7287 -2.7223 -2.7144 -2.6957 -2.6822 -2.6667 -2.6474
-2.6151 -2.6109 -2.5816 -2.5441 -2.5329 -2.4801 -2.4763 -2.3225
-2.3040 -2.2864 -2.2008 -2.0972
highest occupied level (ev): -2.0972
! total energy = -4295.26744751 Ry
estimated scf accuracy < 1.2E-12 Ry
convergence has been achieved in 9 iterations
charge density from previous step
BEGIN: HARTREE & KOHN
check_charge 500.000000000000
check_charge 500.000000000000
check_charge 500.000000000000
hartree_curr : 22.32s CPU 23.58s WALL ( 4 calls)
HARTREE CURRENT CALCULATED
xc_current : 0.25s CPU 0.25s WALL ( 4 calls)
X-C CURRENT CALCULATED
charge density from previous step
project : 1465.72s CPU 1562.86s WALL ( 10 calls)
kohn-first : 1.97s CPU 1.98s WALL ( 10 calls)
kohn-second : 1.96s CPU 1.97s WALL ( 10 calls)
KOHN POLARIZATION 1 COMPLETED
project : 1611.47s CPU 1717.12s WALL ( 11 calls)
kohn-first : 2.17s CPU 2.18s WALL ( 11 calls)
kohn-second : 2.16s CPU 2.17s WALL ( 11 calls)
KOHN POLARIZATION 2 COMPLETED
project : 1759.70s CPU 1876.29s WALL ( 12 calls)
kohn-first : 2.36s CPU 2.38s WALL ( 12 calls)
kohn-second : 2.35s CPU 2.37s WALL ( 12 calls)
KOHN POLARIZATION 3 COMPLETED
kohn_current : 1840.95s CPU 1958.89s WALL ( 4 calls)
KOHN CURRENT CALCULATED
total energy current: -0.929350872712E-02 -0.409825798927E-02 -0.994865182677E-02
center of mass velocity of type 1: 0.293383855691E-18 0.186275463931E-18 -0.185111242281E-18
center of mass velocity of type 2: 0.482424346040E-19 0.333743539543E-19 -0.461807920995E-19
STEP 953136 92.0783271600000
charge density from previous step
total cpu time spent up to now is 4203.0 secs
Self-consistent Calculation
iteration # 1 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-03, avg # of iterations = 3.0
total cpu time spent up to now is 4224.7 secs
total energy = -4292.48380488 Ry
estimated scf accuracy < 11.54932256 Ry
iteration # 2 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.15E-03, avg # of iterations = 2.0
total cpu time spent up to now is 4240.2 secs
total energy = -4295.02776402 Ry
estimated scf accuracy < 1.18920966 Ry
iteration # 3 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.19E-04, avg # of iterations = 3.0
total cpu time spent up to now is 4256.5 secs
total energy = -4295.29487951 Ry
estimated scf accuracy < 0.16267644 Ry
iteration # 4 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.63E-05, avg # of iterations = 2.0
total cpu time spent up to now is 4271.6 secs
total energy = -4295.32735772 Ry
estimated scf accuracy < 0.00641057 Ry
iteration # 5 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.41E-07, avg # of iterations = 3.0
total cpu time spent up to now is 4287.4 secs
total energy = -4295.32815573 Ry
estimated scf accuracy < 0.00111059 Ry
iteration # 6 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.11E-07, avg # of iterations = 3.0
total cpu time spent up to now is 4303.6 secs
total energy = -4295.32837576 Ry
estimated scf accuracy < 0.00015934 Ry
iteration # 7 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.59E-08, avg # of iterations = 4.0
total cpu time spent up to now is 4318.5 secs
total energy = -4295.32840731 Ry
estimated scf accuracy < 0.00001919 Ry
iteration # 8 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.92E-09, avg # of iterations = 4.0
total cpu time spent up to now is 4334.9 secs
total energy = -4295.32841173 Ry
estimated scf accuracy < 0.00000559 Ry
iteration # 9 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.59E-10, avg # of iterations = 4.0
total cpu time spent up to now is 4349.8 secs
total energy = -4295.32841269 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 10 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.53E-11, avg # of iterations = 3.0
total cpu time spent up to now is 4367.3 secs
total energy = -4295.32841274 Ry
estimated scf accuracy < 0.00000005 Ry
iteration # 11 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.54E-12, avg # of iterations = 3.0
total cpu time spent up to now is 4382.6 secs
total energy = -4295.32841274 Ry
estimated scf accuracy < 6.1E-09 Ry
iteration # 12 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.05E-13, avg # of iterations = 4.0
total cpu time spent up to now is 4399.2 secs
total energy = -4295.32841274 Ry
estimated scf accuracy < 6.8E-10 Ry
iteration # 13 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 4.0
total cpu time spent up to now is 4414.9 secs
total energy = -4295.32841275 Ry
estimated scf accuracy < 1.0E-10 Ry
iteration # 14 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 3.0
total cpu time spent up to now is 4426.9 secs
total energy = -4295.32841275 Ry
estimated scf accuracy < 1.3E-11 Ry
iteration # 15 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 4437.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 (124544 PWs) bands (ev):
-22.1724 -22.0712 -21.9943 -21.9870 -21.9570 -21.9433 -21.9031 -21.8984
-21.8814 -21.8338 -21.8270 -21.8234 -21.7770 -21.7697 -21.7557 -21.7430
-21.7401 -21.7172 -21.6983 -21.6914 -21.6665 -21.6359 -21.6341 -21.5509
-21.5248 -21.5001 -21.4944 -21.4859 -21.4755 -21.4637 -21.4444 -21.4286
-21.3963 -21.3848 -21.3693 -21.3527 -21.3130 -21.3070 -21.2979 -21.2834
-21.2808 -21.2739 -21.2625 -21.2446 -21.2393 -21.2228 -21.1970 -21.1878
-21.1739 -21.1649 -21.1461 -21.1198 -21.1141 -21.0967 -21.0701 -21.0353
-21.0312 -21.0163 -21.0132 -20.9889 -20.9772 -20.9591 -20.9407 -20.9374
-20.9243 -20.9124 -20.8843 -20.8716 -20.8647 -20.8401 -20.8259 -20.8190
-20.8057 -20.7853 -20.7751 -20.7669 -20.7552 -20.7478 -20.7444 -20.7293
-20.7176 -20.7042 -20.6945 -20.6751 -20.6645 -20.6608 -20.6496 -20.6345
-20.6084 -20.5913 -20.5852 -20.5621 -20.5478 -20.5369 -20.5224 -20.5095
-20.4495 -20.4357 -20.4202 -20.4168 -20.4126 -20.3984 -20.3919 -20.3603
-20.3298 -20.3153 -20.2842 -20.2677 -20.2457 -20.2073 -20.1959 -20.1916
-20.0985 -20.0623 -20.0342 -19.9976 -19.8804 -19.8233 -19.8142 -19.7537
-19.7492 -19.7071 -19.6545 -19.6403 -19.6309 -10.3803 -10.1659 -10.0930
-10.0402 -9.9411 -9.9031 -9.8901 -9.8203 -9.8102 -9.7807 -9.7440
-9.6962 -9.6542 -9.6511 -9.6265 -9.6007 -9.5580 -9.5402 -9.5061
-9.4817 -9.4689 -9.4491 -9.4355 -9.4217 -9.4110 -9.3901 -9.3858
-9.3718 -9.3491 -9.3401 -9.3257 -9.3049 -9.2979 -9.2877 -9.2716
-9.2589 -9.2523 -9.2337 -9.2252 -9.1854 -9.1698 -9.1376 -9.1218
-9.1033 -9.0991 -9.0809 -9.0766 -9.0720 -9.0631 -9.0610 -9.0197
-9.0001 -8.9742 -8.9706 -8.9632 -8.9401 -8.9326 -8.9166 -8.9015
-8.9004 -8.8761 -8.8684 -8.8591 -8.8542 -8.8433 -8.8318 -8.8240
-8.8174 -8.8102 -8.7752 -8.7621 -8.7540 -8.7513 -8.7462 -8.7319
-8.7129 -8.6919 -8.6862 -8.6779 -8.6310 -8.6235 -8.6194 -8.5932
-8.5860 -8.5822 -8.5646 -8.5611 -8.5471 -8.5414 -8.5367 -8.5088
-8.4997 -8.4853 -8.4450 -8.4381 -8.4155 -8.4037 -8.4014 -8.3947
-8.3895 -8.3630 -8.3407 -8.3342 -8.3244 -8.3157 -8.2943 -8.2526
-8.2365 -8.2238 -8.2039 -8.1736 -8.1540 -8.1154 -8.1039 -8.0890
-8.0805 -8.0589 -8.0242 -7.9742 -7.9091 -7.8802 -7.6820 -7.6487
-7.6235 -7.4502 -7.0016 -6.9227 -6.8804 -6.8645 -6.8340 -6.7815
-6.7689 -6.7602 -6.7337 -6.6444 -6.6240 -6.6064 -6.5816 -6.5168
-6.5020 -6.4912 -6.4485 -6.4379 -6.4063 -6.3891 -6.3752 -6.3605
-6.3134 -6.2710 -6.2157 -6.1821 -6.1780 -6.1434 -6.1308 -6.0934
-6.0591 -6.0482 -6.0241 -6.0127 -5.9938 -5.9681 -5.9428 -5.9358
-5.8963 -5.8835 -5.8795 -5.8608 -5.8451 -5.8145 -5.7989 -5.7817
-5.7758 -5.7549 -5.7385 -5.7217 -5.7091 -5.6873 -5.6821 -5.6618
-5.6440 -5.6205 -5.5841 -5.5718 -5.5432 -5.5312 -5.4940 -5.4862
-5.4508 -5.3922 -5.3816 -5.3662 -5.3365 -5.3214 -5.3114 -5.2955
-5.2578 -5.2517 -5.2441 -5.2346 -5.2167 -5.2065 -5.1775 -5.1552
-5.1398 -5.1207 -5.1062 -5.0820 -5.0582 -5.0513 -5.0371 -4.9980
-4.9721 -4.9645 -4.9469 -4.9403 -4.9236 -4.9105 -4.8876 -4.8819
-4.8588 -4.8398 -4.8148 -4.8002 -4.7792 -4.7646 -4.7519 -4.7394
-4.7306 -4.7167 -4.6901 -4.6647 -4.6337 -4.6145 -4.6120 -4.5645
-4.5479 -4.5267 -4.5029 -4.4614 -4.4555 -4.4357 -4.4066 -4.3695
-4.3132 -4.2927 -4.2295 -4.2239 -4.2073 -4.1515 -4.1003 -4.0622
-4.0459 -4.0350 -3.9965 -3.9924 -3.9505 -3.9061 -3.8372 -3.8293
-3.8107 -3.7732 -3.7663 -3.7593 -3.7435 -3.7411 -3.7221 -3.7078
-3.6950 -3.6734 -3.6690 -3.6496 -3.6402 -3.6260 -3.6217 -3.6053
-3.5990 -3.5910 -3.5830 -3.5797 -3.5758 -3.5677 -3.5481 -3.5400
-3.5326 -3.5201 -3.5182 -3.5067 -3.4933 -3.4902 -3.4735 -3.4695
-3.4635 -3.4599 -3.4471 -3.4435 -3.4356 -3.4213 -3.4110 -3.4038
-3.3990 -3.3840 -3.3808 -3.3797 -3.3709 -3.3682 -3.3502 -3.3398
-3.3296 -3.3234 -3.3027 -3.2947 -3.2822 -3.2717 -3.2502 -3.2319
-3.2227 -3.2173 -3.2048 -3.2011 -3.1735 -3.1692 -3.1599 -3.1559
-3.1500 -3.1467 -3.1274 -3.1107 -3.1064 -3.1024 -3.0906 -3.0811
-3.0728 -3.0673 -3.0449 -3.0202 -3.0158 -3.0057 -2.9964 -2.9910
-2.9783 -2.9587 -2.9473 -2.9441 -2.9401 -2.9213 -2.8973 -2.8809
-2.8711 -2.8481 -2.8344 -2.8029 -2.7767 -2.7576 -2.7353 -2.7261
-2.7195 -2.6855 -2.6819 -2.6577 -2.6540 -2.6043 -2.5975 -2.5762
-2.5538 -2.5448 -2.5336 -2.5098 -2.4989 -2.4839 -2.4072 -2.3967
-2.3890 -2.3811 -2.3399 -2.3202
highest occupied level (ev): -2.3202
! total energy = -4295.32841275 Ry
estimated scf accuracy < 1.7E-12 Ry
convergence has been achieved in 15 iterations
charge density from previous step
total cpu time spent up to now is 4438.4 secs
Self-consistent Calculation
iteration # 1 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-07, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.04E-09, avg # of iterations = 2.0
total cpu time spent up to now is 4466.0 secs
total energy = -4295.32854142 Ry
estimated scf accuracy < 0.00006576 Ry
iteration # 2 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.58E-09, avg # of iterations = 2.0
total cpu time spent up to now is 4481.5 secs
total energy = -4295.32855558 Ry
estimated scf accuracy < 0.00000726 Ry
iteration # 3 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.26E-10, avg # of iterations = 2.0
total cpu time spent up to now is 4497.4 secs
total energy = -4295.32855724 Ry
estimated scf accuracy < 0.00000097 Ry
iteration # 4 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.73E-11, avg # of iterations = 2.0
total cpu time spent up to now is 4512.6 secs
total energy = -4295.32855743 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 5 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.65E-12, avg # of iterations = 2.0
total cpu time spent up to now is 4528.1 secs
total energy = -4295.32855743 Ry
estimated scf accuracy < 5.8E-09 Ry
iteration # 6 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.76E-13, avg # of iterations = 3.0
total cpu time spent up to now is 4544.4 secs
total energy = -4295.32855744 Ry
estimated scf accuracy < 5.9E-10 Ry
iteration # 7 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 3.0
total cpu time spent up to now is 4558.7 secs
total energy = -4295.32855744 Ry
estimated scf accuracy < 3.3E-11 Ry
iteration # 8 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 4569.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 (124544 PWs) bands (ev):
-22.1701 -22.0727 -21.9935 -21.9862 -21.9580 -21.9438 -21.9009 -21.8989
-21.8819 -21.8350 -21.8282 -21.8211 -21.7776 -21.7721 -21.7566 -21.7428
-21.7394 -21.7175 -21.6988 -21.6915 -21.6678 -21.6355 -21.6335 -21.5508
-21.5250 -21.5007 -21.4952 -21.4866 -21.4745 -21.4626 -21.4443 -21.4284
-21.3957 -21.3846 -21.3696 -21.3531 -21.3134 -21.3075 -21.2979 -21.2835
-21.2817 -21.2737 -21.2630 -21.2445 -21.2389 -21.2229 -21.1965 -21.1865
-21.1734 -21.1651 -21.1459 -21.1198 -21.1140 -21.0967 -21.0701 -21.0351
-21.0310 -21.0164 -21.0142 -20.9889 -20.9771 -20.9592 -20.9410 -20.9374
-20.9243 -20.9119 -20.8838 -20.8711 -20.8641 -20.8401 -20.8254 -20.8187
-20.8054 -20.7854 -20.7745 -20.7669 -20.7549 -20.7473 -20.7432 -20.7291
-20.7177 -20.7044 -20.6947 -20.6754 -20.6643 -20.6607 -20.6499 -20.6346
-20.6085 -20.5916 -20.5856 -20.5611 -20.5480 -20.5355 -20.5230 -20.5098
-20.4503 -20.4368 -20.4205 -20.4172 -20.4128 -20.3986 -20.3911 -20.3599
-20.3290 -20.3146 -20.2839 -20.2687 -20.2461 -20.2074 -20.1966 -20.1921
-20.0997 -20.0625 -20.0328 -19.9976 -19.8793 -19.8227 -19.8133 -19.7538
-19.7493 -19.7075 -19.6541 -19.6401 -19.6297 -10.3787 -10.1641 -10.0938
-10.0408 -9.9385 -9.9032 -9.8910 -9.8202 -9.8100 -9.7819 -9.7447
-9.6965 -9.6537 -9.6506 -9.6262 -9.6006 -9.5573 -9.5403 -9.5057
-9.4818 -9.4691 -9.4489 -9.4357 -9.4226 -9.4109 -9.3900 -9.3862
-9.3716 -9.3486 -9.3397 -9.3252 -9.3042 -9.2973 -9.2890 -9.2726
-9.2586 -9.2529 -9.2338 -9.2258 -9.1864 -9.1692 -9.1373 -9.1214
-9.1031 -9.0987 -9.0813 -9.0765 -9.0712 -9.0635 -9.0610 -9.0193
-8.9997 -8.9739 -8.9704 -8.9630 -8.9400 -8.9325 -8.9165 -8.9014
-8.8999 -8.8756 -8.8681 -8.8587 -8.8542 -8.8433 -8.8318 -8.8241
-8.8174 -8.8105 -8.7752 -8.7629 -8.7544 -8.7512 -8.7463 -8.7321
-8.7133 -8.6931 -8.6861 -8.6775 -8.6309 -8.6233 -8.6189 -8.5927
-8.5852 -8.5824 -8.5646 -8.5612 -8.5471 -8.5407 -8.5378 -8.5088
-8.4996 -8.4853 -8.4445 -8.4379 -8.4155 -8.4042 -8.4017 -8.3956
-8.3903 -8.3633 -8.3408 -8.3339 -8.3249 -8.3157 -8.2939 -8.2532
-8.2362 -8.2240 -8.2034 -8.1742 -8.1549 -8.1156 -8.1036 -8.0896
-8.0800 -8.0593 -8.0232 -7.9737 -7.9082 -7.8792 -7.6812 -7.6492
-7.6246 -7.4498 -7.0007 -6.9232 -6.8809 -6.8649 -6.8340 -6.7823
-6.7688 -6.7609 -6.7343 -6.6444 -6.6241 -6.6069 -6.5812 -6.5168
-6.5022 -6.4908 -6.4480 -6.4381 -6.4061 -6.3889 -6.3750 -6.3603
-6.3130 -6.2707 -6.2157 -6.1822 -6.1780 -6.1432 -6.1308 -6.0931
-6.0588 -6.0481 -6.0240 -6.0127 -5.9937 -5.9679 -5.9427 -5.9357
-5.8962 -5.8833 -5.8794 -5.8610 -5.8451 -5.8145 -5.7989 -5.7819
-5.7760 -5.7553 -5.7387 -5.7218 -5.7093 -5.6874 -5.6822 -5.6622
-5.6442 -5.6208 -5.5842 -5.5716 -5.5433 -5.5310 -5.4940 -5.4863
-5.4509 -5.3924 -5.3816 -5.3660 -5.3364 -5.3212 -5.3112 -5.2952
-5.2577 -5.2514 -5.2441 -5.2345 -5.2168 -5.2059 -5.1776 -5.1552
-5.1397 -5.1207 -5.1062 -5.0819 -5.0582 -5.0514 -5.0372 -4.9980
-4.9722 -4.9643 -4.9469 -4.9403 -4.9234 -4.9105 -4.8878 -4.8817
-4.8589 -4.8397 -4.8147 -4.8002 -4.7790 -4.7646 -4.7515 -4.7395
-4.7307 -4.7166 -4.6902 -4.6648 -4.6338 -4.6145 -4.6119 -4.5645
-4.5480 -4.5272 -4.5027 -4.4613 -4.4558 -4.4356 -4.4067 -4.3696
-4.3134 -4.2929 -4.2301 -4.2244 -4.2073 -4.1519 -4.0995 -4.0624
-4.0457 -4.0350 -3.9966 -3.9927 -3.9507 -3.9066 -3.8375 -3.8289
-3.8109 -3.7728 -3.7666 -3.7592 -3.7437 -3.7412 -3.7217 -3.7078
-3.6949 -3.6732 -3.6690 -3.6497 -3.6399 -3.6260 -3.6218 -3.6054
-3.5989 -3.5908 -3.5829 -3.5794 -3.5756 -3.5677 -3.5482 -3.5398
-3.5324 -3.5200 -3.5182 -3.5066 -3.4931 -3.4903 -3.4736 -3.4692
-3.4634 -3.4597 -3.4469 -3.4435 -3.4356 -3.4215 -3.4111 -3.4041
-3.3993 -3.3842 -3.3807 -3.3798 -3.3709 -3.3682 -3.3507 -3.3401
-3.3296 -3.3235 -3.3028 -3.2948 -3.2823 -3.2718 -3.2503 -3.2319
-3.2227 -3.2171 -3.2045 -3.2012 -3.1732 -3.1690 -3.1597 -3.1556
-3.1497 -3.1467 -3.1274 -3.1106 -3.1064 -3.1023 -3.0906 -3.0810
-3.0727 -3.0672 -3.0448 -3.0200 -3.0156 -3.0055 -2.9965 -2.9911
-2.9784 -2.9589 -2.9473 -2.9437 -2.9398 -2.9209 -2.8971 -2.8807
-2.8709 -2.8479 -2.8339 -2.8028 -2.7774 -2.7576 -2.7349 -2.7259
-2.7194 -2.6856 -2.6815 -2.6578 -2.6541 -2.6043 -2.5975 -2.5763
-2.5536 -2.5457 -2.5338 -2.5098 -2.4996 -2.4840 -2.4070 -2.3972
-2.3895 -2.3806 -2.3405 -2.3205
highest occupied level (ev): -2.3205
! total energy = -4295.32855744 Ry
estimated scf accuracy < 5.3E-12 Ry
convergence has been achieved in 8 iterations
ROUTINE_ZERO BEGINNING
check_charge 500.000000000000
zero_current : 76.75s CPU 77.63s WALL ( 5 calls)
ZERO CURRENT CALCULATED
routine_zero : 76.75s CPU 77.63s WALL ( 5 calls)
calcolo_i : 56.15s CPU 61.10s WALL ( 5 calls)
IONIC CURRENT CALCULATED
charge density from previous step
total cpu time spent up to now is 4597.9 secs
Self-consistent Calculation
iteration # 1 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-07, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.04E-09, avg # of iterations = 2.0
total cpu time spent up to now is 4625.5 secs
total energy = -4295.32866845 Ry
estimated scf accuracy < 0.00006576 Ry
iteration # 2 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.58E-09, avg # of iterations = 2.0
total cpu time spent up to now is 4640.9 secs
total energy = -4295.32868261 Ry
estimated scf accuracy < 0.00000725 Ry
iteration # 3 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.25E-10, avg # of iterations = 2.0
total cpu time spent up to now is 4656.7 secs
total energy = -4295.32868427 Ry
estimated scf accuracy < 0.00000097 Ry
iteration # 4 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.73E-11, avg # of iterations = 2.0
total cpu time spent up to now is 4671.8 secs
total energy = -4295.32868446 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 5 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.65E-12, avg # of iterations = 2.0
total cpu time spent up to now is 4687.1 secs
total energy = -4295.32868446 Ry
estimated scf accuracy < 5.8E-09 Ry
iteration # 6 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.77E-13, avg # of iterations = 3.0
total cpu time spent up to now is 4703.2 secs
total energy = -4295.32868447 Ry
estimated scf accuracy < 5.9E-10 Ry
iteration # 7 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 3.0
total cpu time spent up to now is 4717.5 secs
total energy = -4295.32868447 Ry
estimated scf accuracy < 3.3E-11 Ry
iteration # 8 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 4728.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 (124544 PWs) bands (ev):
-22.1678 -22.0742 -21.9927 -21.9854 -21.9589 -21.9442 -21.8999 -21.8982
-21.8824 -21.8362 -21.8293 -21.8187 -21.7783 -21.7744 -21.7575 -21.7427
-21.7386 -21.7178 -21.6992 -21.6916 -21.6690 -21.6351 -21.6329 -21.5506
-21.5252 -21.5015 -21.4960 -21.4874 -21.4735 -21.4616 -21.4442 -21.4283
-21.3952 -21.3845 -21.3700 -21.3535 -21.3138 -21.3081 -21.2980 -21.2837
-21.2826 -21.2736 -21.2634 -21.2446 -21.2383 -21.2230 -21.1961 -21.1851
-21.1730 -21.1653 -21.1456 -21.1198 -21.1138 -21.0968 -21.0702 -21.0348
-21.0307 -21.0168 -21.0149 -20.9889 -20.9769 -20.9593 -20.9414 -20.9373
-20.9243 -20.9114 -20.8834 -20.8705 -20.8635 -20.8401 -20.8248 -20.8184
-20.8051 -20.7855 -20.7739 -20.7670 -20.7546 -20.7469 -20.7420 -20.7288
-20.7178 -20.7046 -20.6948 -20.6757 -20.6641 -20.6606 -20.6502 -20.6347
-20.6086 -20.5919 -20.5859 -20.5601 -20.5482 -20.5340 -20.5236 -20.5101
-20.4510 -20.4380 -20.4208 -20.4176 -20.4129 -20.3987 -20.3902 -20.3596
-20.3281 -20.3139 -20.2836 -20.2698 -20.2465 -20.2075 -20.1972 -20.1926
-20.1008 -20.0627 -20.0314 -19.9977 -19.8782 -19.8221 -19.8124 -19.7539
-19.7494 -19.7079 -19.6538 -19.6399 -19.6286 -10.3772 -10.1624 -10.0947
-10.0414 -9.9358 -9.9034 -9.8919 -9.8201 -9.8097 -9.7832 -9.7453
-9.6969 -9.6531 -9.6502 -9.6258 -9.6004 -9.5566 -9.5404 -9.5054
-9.4820 -9.4693 -9.4488 -9.4359 -9.4234 -9.4108 -9.3900 -9.3867
-9.3714 -9.3480 -9.3394 -9.3246 -9.3037 -9.2967 -9.2902 -9.2736
-9.2584 -9.2535 -9.2338 -9.2265 -9.1874 -9.1685 -9.1370 -9.1211
-9.1029 -9.0984 -9.0818 -9.0764 -9.0705 -9.0639 -9.0609 -9.0189
-8.9993 -8.9737 -8.9703 -8.9628 -8.9399 -8.9324 -8.9164 -8.9012
-8.8994 -8.8752 -8.8678 -8.8583 -8.8542 -8.8432 -8.8318 -8.8241
-8.8174 -8.8108 -8.7752 -8.7637 -8.7548 -8.7511 -8.7464 -8.7323
-8.7137 -8.6943 -8.6859 -8.6771 -8.6309 -8.6231 -8.6184 -8.5921
-8.5845 -8.5826 -8.5646 -8.5613 -8.5472 -8.5400 -8.5385 -8.5088
-8.4996 -8.4853 -8.4440 -8.4377 -8.4155 -8.4047 -8.4019 -8.3964
-8.3910 -8.3636 -8.3409 -8.3335 -8.3253 -8.3157 -8.2936 -8.2538
-8.2357 -8.2241 -8.2028 -8.1748 -8.1558 -8.1158 -8.1033 -8.0902
-8.0796 -8.0596 -8.0223 -7.9731 -7.9072 -7.8781 -7.6804 -7.6497
-7.6257 -7.4494 -6.9998 -6.9238 -6.8815 -6.8653 -6.8340 -6.7831
-6.7687 -6.7615 -6.7349 -6.6444 -6.6242 -6.6073 -6.5809 -6.5169
-6.5025 -6.4904 -6.4475 -6.4383 -6.4059 -6.3887 -6.3748 -6.3602
-6.3125 -6.2705 -6.2157 -6.1823 -6.1780 -6.1431 -6.1308 -6.0928
-6.0585 -6.0480 -6.0240 -6.0128 -5.9937 -5.9678 -5.9426 -5.9357
-5.8961 -5.8832 -5.8793 -5.8612 -5.8451 -5.8144 -5.7989 -5.7820
-5.7763 -5.7557 -5.7389 -5.7219 -5.7096 -5.6874 -5.6824 -5.6625
-5.6443 -5.6211 -5.5843 -5.5715 -5.5435 -5.5307 -5.4940 -5.4863
-5.4509 -5.3926 -5.3816 -5.3659 -5.3363 -5.3209 -5.3111 -5.2950
-5.2575 -5.2511 -5.2442 -5.2343 -5.2169 -5.2054 -5.1778 -5.1553
-5.1396 -5.1208 -5.1062 -5.0818 -5.0583 -5.0515 -5.0373 -4.9980
-4.9722 -4.9642 -4.9468 -4.9403 -4.9232 -4.9104 -4.8879 -4.8815
-4.8590 -4.8396 -4.8146 -4.8002 -4.7789 -4.7645 -4.7511 -4.7396
-4.7307 -4.7165 -4.6902 -4.6648 -4.6338 -4.6145 -4.6119 -4.5645
-4.5481 -4.5278 -4.5026 -4.4612 -4.4560 -4.4354 -4.4068 -4.3698
-4.3135 -4.2932 -4.2306 -4.2250 -4.2073 -4.1524 -4.0986 -4.0626
-4.0456 -4.0349 -3.9967 -3.9930 -3.9509 -3.9072 -3.8379 -3.8285
-3.8110 -3.7724 -3.7669 -3.7590 -3.7438 -3.7413 -3.7213 -3.7077
-3.6949 -3.6730 -3.6690 -3.6498 -3.6396 -3.6261 -3.6219 -3.6055
-3.5989 -3.5907 -3.5827 -3.5791 -3.5755 -3.5676 -3.5482 -3.5395
-3.5322 -3.5199 -3.5181 -3.5064 -3.4930 -3.4904 -3.4736 -3.4689
-3.4633 -3.4595 -3.4467 -3.4434 -3.4355 -3.4216 -3.4112 -3.4045
-3.3997 -3.3845 -3.3806 -3.3799 -3.3710 -3.3681 -3.3512 -3.3404
-3.3297 -3.3237 -3.3029 -3.2949 -3.2824 -3.2718 -3.2503 -3.2320
-3.2227 -3.2169 -3.2043 -3.2012 -3.1728 -3.1688 -3.1596 -3.1553
-3.1493 -3.1468 -3.1273 -3.1104 -3.1063 -3.1022 -3.0905 -3.0810
-3.0727 -3.0671 -3.0447 -3.0198 -3.0154 -3.0054 -2.9967 -2.9912
-2.9784 -2.9591 -2.9473 -2.9432 -2.9394 -2.9204 -2.8969 -2.8806
-2.8707 -2.8478 -2.8335 -2.8028 -2.7782 -2.7576 -2.7344 -2.7258
-2.7194 -2.6856 -2.6810 -2.6579 -2.6541 -2.6043 -2.5975 -2.5764
-2.5534 -2.5466 -2.5340 -2.5098 -2.5002 -2.4841 -2.4067 -2.3976
-2.3899 -2.3802 -2.3410 -2.3208
highest occupied level (ev): -2.3208
! total energy = -4295.32868447 Ry
estimated scf accuracy < 5.3E-12 Ry
convergence has been achieved in 8 iterations
charge density from previous step
BEGIN: HARTREE & KOHN
check_charge 500.000000000000
check_charge 500.000000000000
check_charge 500.000000000000
hartree_curr : 27.84s CPU 29.48s WALL ( 5 calls)
HARTREE CURRENT CALCULATED
xc_current : 0.31s CPU 0.31s WALL ( 5 calls)
X-C CURRENT CALCULATED
charge density from previous step
project : 1902.94s CPU 2028.18s WALL ( 13 calls)
kohn-first : 2.56s CPU 2.58s WALL ( 13 calls)
kohn-second : 2.55s CPU 2.56s WALL ( 13 calls)
KOHN POLARIZATION 1 COMPLETED
project : 2049.59s CPU 2183.16s WALL ( 14 calls)
kohn-first : 2.76s CPU 2.78s WALL ( 14 calls)
kohn-second : 2.74s CPU 2.76s WALL ( 14 calls)
KOHN POLARIZATION 2 COMPLETED
project : 2195.40s CPU 2338.64s WALL ( 15 calls)
kohn-first : 2.96s CPU 2.98s WALL ( 15 calls)
kohn-second : 2.94s CPU 2.96s WALL ( 15 calls)
KOHN POLARIZATION 3 COMPLETED
kohn_current : 2296.89s CPU 2441.80s WALL ( 5 calls)
KOHN CURRENT CALCULATED
total energy current: 0.508706756952E-02 -0.194640611979E-02 0.109645222064E-01
center of mass velocity of type 1: 0.284070082495E-18 -0.296488446757E-18 0.102451505162E-18
center of mass velocity of type 2: -0.199858049843E-19 -0.209559896922E-19 -0.225082852250E-19
STEP 953168 92.0814233400000
charge density from previous step
total cpu time spent up to now is 5220.2 secs
Self-consistent Calculation
iteration # 1 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-03, avg # of iterations = 4.0
total cpu time spent up to now is 5242.1 secs
total energy = -4292.64314410 Ry
estimated scf accuracy < 11.14087446 Ry
iteration # 2 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.11E-03, avg # of iterations = 3.0
total cpu time spent up to now is 5258.2 secs
total energy = -4295.03956719 Ry
estimated scf accuracy < 1.26466507 Ry
iteration # 3 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.26E-04, avg # of iterations = 4.0
total cpu time spent up to now is 5275.0 secs
total energy = -4295.32454817 Ry
estimated scf accuracy < 0.21893158 Ry
iteration # 4 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.19E-05, avg # of iterations = 3.0
total cpu time spent up to now is 5290.6 secs
total energy = -4295.36983196 Ry
estimated scf accuracy < 0.01504867 Ry
iteration # 5 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.50E-06, avg # of iterations = 4.0
total cpu time spent up to now is 5307.3 secs
total energy = -4295.37285794 Ry
estimated scf accuracy < 0.00571410 Ry
iteration # 6 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.71E-07, avg # of iterations = 3.0
total cpu time spent up to now is 5322.3 secs
total energy = -4295.37400428 Ry
estimated scf accuracy < 0.00019298 Ry
iteration # 7 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.93E-08, avg # of iterations = 4.0
total cpu time spent up to now is 5339.9 secs
total energy = -4295.37405210 Ry
estimated scf accuracy < 0.00006200 Ry
iteration # 8 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.20E-09, avg # of iterations = 3.0
total cpu time spent up to now is 5354.8 secs
total energy = -4295.37406238 Ry
estimated scf accuracy < 0.00000619 Ry
iteration # 9 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.19E-10, avg # of iterations = 3.0
total cpu time spent up to now is 5371.2 secs
total energy = -4295.37406373 Ry
estimated scf accuracy < 0.00000072 Ry
iteration # 10 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.21E-11, avg # of iterations = 3.0
total cpu time spent up to now is 5387.3 secs
total energy = -4295.37406387 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 11 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.14E-11, avg # of iterations = 3.0
total cpu time spent up to now is 5403.2 secs
total energy = -4295.37406389 Ry
estimated scf accuracy < 7.0E-09 Ry
iteration # 12 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.05E-13, avg # of iterations = 3.0
total cpu time spent up to now is 5420.6 secs
total energy = -4295.37406389 Ry
estimated scf accuracy < 2.1E-09 Ry
iteration # 13 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.07E-13, avg # of iterations = 4.0
total cpu time spent up to now is 5435.4 secs
total energy = -4295.37406389 Ry
estimated scf accuracy < 2.0E-10 Ry
iteration # 14 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 2.0
total cpu time spent up to now is 5447.5 secs
total energy = -4295.37406389 Ry
estimated scf accuracy < 2.7E-11 Ry
iteration # 15 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 5458.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 (124544 PWs) bands (ev):
-22.5817 -22.2937 -22.1459 -22.0817 -22.0261 -22.0129 -21.9985 -21.9183
-21.8525 -21.8425 -21.8109 -21.7774 -21.7699 -21.7410 -21.7029 -21.6667
-21.6499 -21.6253 -21.6192 -21.5554 -21.5495 -21.5364 -21.5309 -21.5182
-21.5057 -21.4616 -21.4413 -21.4310 -21.4292 -21.3910 -21.3320 -21.3024
-21.3013 -21.2939 -21.2906 -21.2485 -21.2401 -21.2247 -21.2224 -21.2043
-21.1990 -21.1718 -21.1604 -21.1472 -21.1277 -21.1193 -21.1023 -21.0955
-21.0905 -21.0742 -21.0636 -21.0534 -21.0376 -21.0167 -20.9861 -20.9836
-20.9594 -20.9562 -20.9528 -20.9352 -20.9224 -20.9144 -20.9015 -20.8927
-20.8841 -20.8734 -20.8649 -20.8551 -20.8455 -20.8331 -20.8305 -20.8145
-20.8094 -20.7984 -20.7755 -20.7502 -20.7420 -20.7382 -20.7229 -20.7056
-20.6908 -20.6784 -20.6612 -20.6291 -20.6142 -20.6023 -20.5832 -20.5570
-20.5452 -20.5320 -20.5267 -20.5181 -20.4983 -20.4709 -20.4539 -20.4465
-20.4390 -20.4346 -20.4201 -20.4102 -20.3960 -20.3918 -20.3822 -20.3553
-20.2928 -20.2755 -20.2623 -20.2451 -20.2316 -20.1966 -20.1752 -20.1701
-20.1655 -20.1558 -20.1105 -20.0852 -20.0561 -20.0321 -20.0178 -20.0161
-20.0102 -19.9145 -19.8812 -19.8015 -19.6187 -10.3772 -10.3569 -10.1884
-10.1083 -10.0027 -9.9527 -9.9325 -9.8682 -9.8169 -9.8117 -9.7811
-9.7001 -9.6656 -9.6099 -9.5789 -9.5648 -9.5149 -9.5006 -9.4859
-9.4746 -9.4656 -9.4168 -9.4041 -9.4002 -9.3848 -9.3745 -9.3614
-9.3154 -9.3068 -9.2877 -9.2537 -9.2504 -9.2483 -9.2310 -9.2159
-9.1983 -9.1870 -9.1694 -9.1485 -9.1338 -9.1147 -9.1055 -9.0969
-9.0942 -9.0819 -9.0668 -9.0584 -9.0349 -9.0296 -9.0105 -9.0088
-9.0009 -8.9889 -8.9675 -8.9554 -8.9407 -8.9197 -8.9049 -8.8989
-8.8890 -8.8704 -8.8655 -8.8295 -8.8258 -8.8126 -8.7990 -8.7908
-8.7712 -8.7517 -8.7471 -8.7345 -8.7220 -8.7141 -8.7065 -8.6867
-8.6745 -8.6678 -8.6505 -8.6461 -8.6407 -8.6329 -8.6235 -8.6093
-8.5946 -8.5868 -8.5586 -8.5392 -8.5256 -8.5215 -8.5136 -8.5027
-8.4875 -8.4693 -8.4568 -8.4453 -8.4146 -8.4004 -8.3957 -8.3823
-8.3757 -8.3421 -8.3342 -8.3252 -8.3040 -8.2822 -8.2441 -8.1954
-8.1779 -8.1685 -8.1574 -8.1198 -8.0708 -8.0649 -8.0304 -8.0019
-7.9893 -7.9729 -7.9559 -7.9198 -7.9078 -7.8693 -7.8239 -7.8149
-7.7557 -7.4781 -7.1285 -6.9924 -6.9408 -6.9120 -6.8780 -6.8729
-6.7895 -6.7509 -6.6844 -6.6636 -6.6367 -6.6150 -6.5548 -6.5221
-6.5016 -6.4840 -6.4734 -6.4274 -6.3804 -6.3179 -6.2967 -6.2694
-6.2487 -6.2312 -6.2195 -6.1829 -6.1600 -6.1428 -6.1016 -6.1007
-6.0854 -6.0634 -6.0274 -6.0161 -6.0022 -5.9836 -5.9603 -5.9348
-5.9191 -5.9035 -5.8643 -5.8579 -5.8462 -5.8318 -5.7907 -5.7735
-5.7594 -5.7190 -5.7107 -5.6956 -5.6727 -5.6582 -5.6417 -5.6316
-5.6130 -5.5965 -5.5666 -5.5392 -5.5292 -5.5063 -5.4929 -5.4764
-5.4596 -5.4246 -5.4129 -5.4021 -5.3715 -5.3638 -5.3243 -5.3067
-5.2759 -5.2669 -5.2393 -5.2131 -5.1955 -5.1840 -5.1547 -5.1412
-5.1323 -5.1259 -5.1061 -5.0790 -5.0647 -5.0522 -5.0426 -5.0250
-5.0051 -4.9848 -4.9661 -4.9429 -4.9337 -4.8986 -4.8578 -4.8533
-4.8398 -4.8213 -4.8019 -4.7927 -4.7808 -4.7633 -4.7248 -4.7109
-4.6893 -4.6796 -4.6594 -4.6248 -4.6032 -4.5860 -4.5564 -4.5393
-4.5271 -4.4894 -4.4746 -4.4487 -4.4370 -4.4245 -4.3951 -4.3825
-4.3637 -4.3402 -4.3149 -4.2630 -4.2255 -4.1971 -4.1906 -4.1139
-4.1062 -4.0421 -4.0281 -3.9775 -3.9614 -3.9336 -3.9050 -3.8946
-3.8749 -3.8507 -3.8222 -3.8103 -3.7866 -3.7800 -3.7671 -3.7466
-3.7253 -3.7177 -3.6943 -3.6828 -3.6773 -3.6629 -3.6557 -3.6474
-3.6342 -3.6063 -3.5973 -3.5697 -3.5628 -3.5566 -3.5468 -3.5364
-3.4969 -3.4947 -3.4828 -3.4707 -3.4686 -3.4603 -3.4523 -3.4391
-3.4306 -3.4154 -3.4085 -3.3961 -3.3887 -3.3808 -3.3721 -3.3601
-3.3536 -3.3365 -3.3128 -3.3053 -3.2936 -3.2897 -3.2768 -3.2658
-3.2651 -3.2576 -3.2355 -3.2305 -3.2270 -3.2192 -3.2109 -3.2005
-3.1911 -3.1773 -3.1695 -3.1644 -3.1521 -3.1326 -3.1321 -3.1256
-3.1198 -3.0969 -3.0894 -3.0801 -3.0729 -3.0675 -3.0468 -3.0395
-3.0360 -3.0237 -3.0166 -3.0139 -3.0020 -2.9971 -2.9854 -2.9824
-2.9592 -2.9475 -2.9322 -2.9168 -2.8996 -2.8960 -2.8704 -2.8542
-2.8355 -2.8220 -2.8200 -2.8109 -2.8009 -2.7930 -2.7778 -2.7669
-2.7411 -2.7309 -2.7157 -2.7005 -2.6766 -2.6468 -2.6377 -2.6323
-2.6158 -2.6000 -2.5813 -2.5736 -2.5354 -2.5152 -2.5092 -2.4749
-2.4373 -2.4054 -2.3266 -2.3234
highest occupied level (ev): -2.3234
! total energy = -4295.37406389 Ry
estimated scf accuracy < 3.3E-12 Ry
convergence has been achieved in 15 iterations
charge density from previous step
total cpu time spent up to now is 5459.0 secs
Self-consistent Calculation
iteration # 1 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-07, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.04E-09, avg # of iterations = 2.0
total cpu time spent up to now is 5486.9 secs
total energy = -4295.37409834 Ry
estimated scf accuracy < 0.00006622 Ry
iteration # 2 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.62E-09, avg # of iterations = 2.0
total cpu time spent up to now is 5502.7 secs
total energy = -4295.37411232 Ry
estimated scf accuracy < 0.00000813 Ry
iteration # 3 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.13E-10, avg # of iterations = 3.0
total cpu time spent up to now is 5519.1 secs
total energy = -4295.37411422 Ry
estimated scf accuracy < 0.00000123 Ry
iteration # 4 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.23E-10, avg # of iterations = 3.0
total cpu time spent up to now is 5534.5 secs
total energy = -4295.37411446 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 5 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.09E-12, avg # of iterations = 4.0
total cpu time spent up to now is 5551.4 secs
total energy = -4295.37411446 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 6 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.32E-12, avg # of iterations = 4.0
total cpu time spent up to now is 5567.5 secs
total energy = -4295.37411446 Ry
estimated scf accuracy < 1.6E-09 Ry
iteration # 7 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.65E-13, avg # of iterations = 4.0
total cpu time spent up to now is 5583.0 secs
total energy = -4295.37411446 Ry
estimated scf accuracy < 1.9E-10 Ry
iteration # 8 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 3.0
total cpu time spent up to now is 5595.4 secs
total energy = -4295.37411446 Ry
estimated scf accuracy < 3.5E-11 Ry
iteration # 9 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 5606.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 (124544 PWs) bands (ev):
-22.5819 -22.2940 -22.1463 -22.0800 -22.0255 -22.0127 -21.9994 -21.9175
-21.8521 -21.8409 -21.8110 -21.7778 -21.7699 -21.7418 -21.7028 -21.6666
-21.6491 -21.6252 -21.6192 -21.5557 -21.5494 -21.5370 -21.5304 -21.5175
-21.5061 -21.4609 -21.4411 -21.4305 -21.4289 -21.3905 -21.3316 -21.3039
-21.3021 -21.2938 -21.2904 -21.2487 -21.2406 -21.2250 -21.2225 -21.2039
-21.1983 -21.1718 -21.1603 -21.1475 -21.1283 -21.1199 -21.1023 -21.0957
-21.0910 -21.0740 -21.0634 -21.0533 -21.0387 -21.0168 -20.9859 -20.9834
-20.9600 -20.9574 -20.9527 -20.9352 -20.9221 -20.9140 -20.9015 -20.8926
-20.8841 -20.8734 -20.8652 -20.8551 -20.8454 -20.8332 -20.8304 -20.8147
-20.8094 -20.7982 -20.7755 -20.7491 -20.7412 -20.7378 -20.7232 -20.7055
-20.6904 -20.6784 -20.6614 -20.6291 -20.6145 -20.6019 -20.5821 -20.5562
-20.5447 -20.5315 -20.5274 -20.5182 -20.4983 -20.4710 -20.4542 -20.4464
-20.4395 -20.4346 -20.4198 -20.4100 -20.3954 -20.3911 -20.3822 -20.3554
-20.2936 -20.2773 -20.2635 -20.2448 -20.2313 -20.1973 -20.1758 -20.1687
-20.1661 -20.1561 -20.1107 -20.0846 -20.0556 -20.0323 -20.0172 -20.0161
-20.0106 -19.9136 -19.8821 -19.8010 -19.6187 -10.3767 -10.3583 -10.1885
-10.1077 -10.0032 -9.9535 -9.9322 -9.8678 -9.8179 -9.8131 -9.7814
-9.6974 -9.6666 -9.6096 -9.5783 -9.5651 -9.5152 -9.4996 -9.4858
-9.4737 -9.4648 -9.4172 -9.4048 -9.4005 -9.3849 -9.3741 -9.3617
-9.3157 -9.3073 -9.2883 -9.2540 -9.2508 -9.2485 -9.2308 -9.2156
-9.1996 -9.1863 -9.1693 -9.1486 -9.1338 -9.1150 -9.1056 -9.0989
-9.0950 -9.0826 -9.0670 -9.0586 -9.0352 -9.0302 -9.0101 -9.0087
-9.0006 -8.9886 -8.9670 -8.9549 -8.9403 -8.9205 -8.9043 -8.8990
-8.8891 -8.8702 -8.8651 -8.8297 -8.8253 -8.8124 -8.7987 -8.7908
-8.7715 -8.7515 -8.7471 -8.7344 -8.7211 -8.7141 -8.7064 -8.6867
-8.6748 -8.6679 -8.6502 -8.6460 -8.6408 -8.6331 -8.6238 -8.6094
-8.5951 -8.5869 -8.5579 -8.5389 -8.5254 -8.5214 -8.5132 -8.5026
-8.4878 -8.4686 -8.4563 -8.4455 -8.4137 -8.3993 -8.3952 -8.3819
-8.3762 -8.3418 -8.3340 -8.3248 -8.3029 -8.2828 -8.2445 -8.1945
-8.1777 -8.1682 -8.1574 -8.1194 -8.0701 -8.0647 -8.0308 -8.0007
-7.9890 -7.9733 -7.9562 -7.9213 -7.9070 -7.8696 -7.8237 -7.8141
-7.7578 -7.4774 -7.1287 -6.9927 -6.9406 -6.9118 -6.8778 -6.8727
-6.7892 -6.7511 -6.6836 -6.6631 -6.6368 -6.6156 -6.5547 -6.5220
-6.5017 -6.4840 -6.4734 -6.4277 -6.3806 -6.3181 -6.2965 -6.2696
-6.2486 -6.2312 -6.2196 -6.1830 -6.1601 -6.1430 -6.1017 -6.1008
-6.0857 -6.0636 -6.0275 -6.0162 -6.0020 -5.9835 -5.9606 -5.9352
-5.9192 -5.9035 -5.8642 -5.8578 -5.8460 -5.8319 -5.7907 -5.7736
-5.7594 -5.7190 -5.7108 -5.6954 -5.6722 -5.6583 -5.6417 -5.6313
-5.6131 -5.5969 -5.5669 -5.5392 -5.5292 -5.5064 -5.4929 -5.4762
-5.4595 -5.4245 -5.4129 -5.4022 -5.3715 -5.3637 -5.3244 -5.3068
-5.2760 -5.2668 -5.2393 -5.2131 -5.1956 -5.1840 -5.1547 -5.1414
-5.1323 -5.1260 -5.1062 -5.0792 -5.0649 -5.0522 -5.0426 -5.0249
-5.0052 -4.9849 -4.9661 -4.9429 -4.9338 -4.8984 -4.8579 -4.8534
-4.8396 -4.8213 -4.8017 -4.7925 -4.7808 -4.7631 -4.7246 -4.7108
-4.6891 -4.6796 -4.6593 -4.6245 -4.6031 -4.5861 -4.5562 -4.5391
-4.5270 -4.4893 -4.4748 -4.4486 -4.4370 -4.4244 -4.3952 -4.3826
-4.3637 -4.3401 -4.3149 -4.2632 -4.2256 -4.1971 -4.1903 -4.1136
-4.1059 -4.0424 -4.0281 -3.9776 -3.9618 -3.9342 -3.9050 -3.8944
-3.8748 -3.8511 -3.8222 -3.8104 -3.7866 -3.7802 -3.7670 -3.7466
-3.7253 -3.7176 -3.6943 -3.6828 -3.6774 -3.6633 -3.6558 -3.6477
-3.6342 -3.6064 -3.5977 -3.5699 -3.5628 -3.5566 -3.5468 -3.5366
-3.4972 -3.4949 -3.4828 -3.4709 -3.4684 -3.4601 -3.4521 -3.4390
-3.4302 -3.4155 -3.4088 -3.3962 -3.3889 -3.3809 -3.3718 -3.3601
-3.3535 -3.3363 -3.3125 -3.3053 -3.2934 -3.2894 -3.2765 -3.2656
-3.2650 -3.2573 -3.2354 -3.2304 -3.2269 -3.2192 -3.2109 -3.2007
-3.1909 -3.1773 -3.1692 -3.1643 -3.1520 -3.1325 -3.1319 -3.1255
-3.1195 -3.0966 -3.0893 -3.0799 -3.0727 -3.0675 -3.0465 -3.0395
-3.0359 -3.0238 -3.0166 -3.0139 -3.0019 -2.9971 -2.9856 -2.9825
-2.9593 -2.9477 -2.9321 -2.9166 -2.8997 -2.8964 -2.8704 -2.8543
-2.8361 -2.8219 -2.8201 -2.8108 -2.8012 -2.7932 -2.7781 -2.7668
-2.7412 -2.7309 -2.7157 -2.7008 -2.6766 -2.6473 -2.6376 -2.6323
-2.6159 -2.6000 -2.5813 -2.5737 -2.5352 -2.5150 -2.5087 -2.4744
-2.4371 -2.4056 -2.3262 -2.3228
highest occupied level (ev): -2.3228
! total energy = -4295.37411446 Ry
estimated scf accuracy < 2.5E-12 Ry
convergence has been achieved in 9 iterations
ROUTINE_ZERO BEGINNING
check_charge 500.000000000000
zero_current : 92.03s CPU 93.09s WALL ( 6 calls)
ZERO CURRENT CALCULATED
routine_zero : 92.03s CPU 93.09s WALL ( 6 calls)
calcolo_i : 67.33s CPU 73.31s WALL ( 6 calls)
IONIC CURRENT CALCULATED
charge density from previous step
total cpu time spent up to now is 5634.6 secs
Self-consistent Calculation
iteration # 1 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-07, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.04E-09, avg # of iterations = 2.0
total cpu time spent up to now is 5661.9 secs
total energy = -4295.37413105 Ry
estimated scf accuracy < 0.00006621 Ry
iteration # 2 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.62E-09, avg # of iterations = 2.0
total cpu time spent up to now is 5677.4 secs
total energy = -4295.37414503 Ry
estimated scf accuracy < 0.00000812 Ry
iteration # 3 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.12E-10, avg # of iterations = 3.0
total cpu time spent up to now is 5693.7 secs
total energy = -4295.37414693 Ry
estimated scf accuracy < 0.00000123 Ry
iteration # 4 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.23E-10, avg # of iterations = 3.0
total cpu time spent up to now is 5708.9 secs
total energy = -4295.37414716 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 5 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.09E-12, avg # of iterations = 4.0
total cpu time spent up to now is 5725.6 secs
total energy = -4295.37414717 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 6 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.31E-12, avg # of iterations = 4.0
total cpu time spent up to now is 5741.7 secs
total energy = -4295.37414717 Ry
estimated scf accuracy < 1.6E-09 Ry
iteration # 7 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.64E-13, avg # of iterations = 4.0
total cpu time spent up to now is 5757.1 secs
total energy = -4295.37414717 Ry
estimated scf accuracy < 1.9E-10 Ry
iteration # 8 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 3.0
total cpu time spent up to now is 5769.4 secs
total energy = -4295.37414717 Ry
estimated scf accuracy < 3.5E-11 Ry
iteration # 9 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 5780.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 (124544 PWs) bands (ev):
-22.5821 -22.2944 -22.1468 -22.0784 -22.0249 -22.0126 -22.0002 -21.9166
-21.8518 -21.8392 -21.8111 -21.7782 -21.7699 -21.7426 -21.7028 -21.6666
-21.6484 -21.6252 -21.6193 -21.5560 -21.5493 -21.5375 -21.5299 -21.5167
-21.5064 -21.4603 -21.4409 -21.4300 -21.4286 -21.3900 -21.3313 -21.3054
-21.3028 -21.2937 -21.2901 -21.2488 -21.2412 -21.2252 -21.2226 -21.2035
-21.1976 -21.1718 -21.1603 -21.1477 -21.1288 -21.1205 -21.1024 -21.0958
-21.0916 -21.0738 -21.0632 -21.0532 -21.0398 -21.0169 -20.9857 -20.9833
-20.9611 -20.9580 -20.9526 -20.9352 -20.9218 -20.9136 -20.9015 -20.8924
-20.8841 -20.8734 -20.8655 -20.8551 -20.8453 -20.8332 -20.8303 -20.8148
-20.8094 -20.7979 -20.7756 -20.7481 -20.7404 -20.7373 -20.7234 -20.7054
-20.6901 -20.6784 -20.6615 -20.6291 -20.6147 -20.6015 -20.5810 -20.5554
-20.5443 -20.5311 -20.5280 -20.5182 -20.4982 -20.4710 -20.4544 -20.4464
-20.4400 -20.4346 -20.4195 -20.4097 -20.3947 -20.3904 -20.3821 -20.3555
-20.2944 -20.2791 -20.2648 -20.2444 -20.2309 -20.1981 -20.1766 -20.1682
-20.1658 -20.1564 -20.1109 -20.0840 -20.0552 -20.0325 -20.0166 -20.0160
-20.0110 -19.9127 -19.8831 -19.8005 -19.6187 -10.3763 -10.3597 -10.1887
-10.1071 -10.0036 -9.9543 -9.9319 -9.8673 -9.8189 -9.8146 -9.7818
-9.6947 -9.6675 -9.6094 -9.5778 -9.5653 -9.5155 -9.4987 -9.4857
-9.4728 -9.4640 -9.4176 -9.4056 -9.4008 -9.3849 -9.3737 -9.3621
-9.3160 -9.3077 -9.2890 -9.2544 -9.2512 -9.2488 -9.2307 -9.2154
-9.2009 -9.1855 -9.1693 -9.1488 -9.1338 -9.1153 -9.1058 -9.1010
-9.0958 -9.0833 -9.0672 -9.0588 -9.0355 -9.0308 -9.0097 -9.0086
-9.0003 -8.9884 -8.9665 -8.9545 -8.9399 -8.9213 -8.9037 -8.8992
-8.8891 -8.8699 -8.8647 -8.8300 -8.8248 -8.8122 -8.7983 -8.7908
-8.7718 -8.7514 -8.7471 -8.7344 -8.7202 -8.7141 -8.7064 -8.6868
-8.6750 -8.6680 -8.6500 -8.6459 -8.6409 -8.6333 -8.6240 -8.6095
-8.5957 -8.5871 -8.5572 -8.5386 -8.5253 -8.5213 -8.5128 -8.5025
-8.4882 -8.4678 -8.4558 -8.4457 -8.4129 -8.3983 -8.3947 -8.3815
-8.3767 -8.3416 -8.3339 -8.3243 -8.3018 -8.2833 -8.2448 -8.1936
-8.1776 -8.1680 -8.1574 -8.1190 -8.0694 -8.0644 -8.0312 -7.9996
-7.9887 -7.9737 -7.9566 -7.9229 -7.9062 -7.8699 -7.8235 -7.8133
-7.7599 -7.4767 -7.1288 -6.9930 -6.9404 -6.9116 -6.8777 -6.8724
-6.7888 -6.7513 -6.6829 -6.6626 -6.6369 -6.6161 -6.5546 -6.5218
-6.5017 -6.4841 -6.4734 -6.4280 -6.3808 -6.3184 -6.2964 -6.2697
-6.2486 -6.2312 -6.2197 -6.1831 -6.1603 -6.1432 -6.1018 -6.1010
-6.0860 -6.0638 -6.0276 -6.0162 -6.0018 -5.9835 -5.9608 -5.9356
-5.9193 -5.9035 -5.8640 -5.8577 -5.8458 -5.8320 -5.7907 -5.7736
-5.7594 -5.7190 -5.7108 -5.6952 -5.6717 -5.6583 -5.6417 -5.6311
-5.6131 -5.5972 -5.5671 -5.5393 -5.5292 -5.5066 -5.4929 -5.4760
-5.4594 -5.4244 -5.4130 -5.4024 -5.3715 -5.3635 -5.3246 -5.3069
-5.2760 -5.2667 -5.2392 -5.2130 -5.1957 -5.1839 -5.1547 -5.1417
-5.1322 -5.1260 -5.1063 -5.0794 -5.0651 -5.0521 -5.0427 -5.0248
-5.0053 -4.9850 -4.9660 -4.9429 -4.9339 -4.8982 -4.8580 -4.8534
-4.8394 -4.8213 -4.8015 -4.7924 -4.7808 -4.7630 -4.7245 -4.7106
-4.6889 -4.6796 -4.6592 -4.6242 -4.6030 -4.5861 -4.5561 -4.5389
-4.5269 -4.4892 -4.4749 -4.4485 -4.4370 -4.4243 -4.3952 -4.3826
-4.3638 -4.3400 -4.3149 -4.2633 -4.2258 -4.1972 -4.1901 -4.1133
-4.1056 -4.0426 -4.0280 -3.9777 -3.9623 -3.9349 -3.9049 -3.8941
-3.8748 -3.8515 -3.8223 -3.8104 -3.7866 -3.7803 -3.7668 -3.7467
-3.7252 -3.7175 -3.6944 -3.6829 -3.6776 -3.6636 -3.6559 -3.6479
-3.6342 -3.6065 -3.5980 -3.5701 -3.5627 -3.5565 -3.5469 -3.5368
-3.4975 -3.4952 -3.4828 -3.4710 -3.4682 -3.4598 -3.4518 -3.4388
-3.4297 -3.4157 -3.4090 -3.3963 -3.3891 -3.3809 -3.3715 -3.3602
-3.3535 -3.3361 -3.3122 -3.3053 -3.2933 -3.2890 -3.2763 -3.2653
-3.2649 -3.2571 -3.2354 -3.2304 -3.2268 -3.2192 -3.2110 -3.2009
-3.1908 -3.1772 -3.1690 -3.1642 -3.1520 -3.1323 -3.1316 -3.1254
-3.1193 -3.0964 -3.0891 -3.0796 -3.0725 -3.0675 -3.0463 -3.0394
-3.0359 -3.0239 -3.0166 -3.0140 -3.0019 -2.9971 -2.9858 -2.9826
-2.9594 -2.9478 -2.9320 -2.9164 -2.8997 -2.8969 -2.8704 -2.8543
-2.8366 -2.8219 -2.8201 -2.8107 -2.8015 -2.7934 -2.7783 -2.7667
-2.7412 -2.7308 -2.7158 -2.7011 -2.6767 -2.6478 -2.6376 -2.6323
-2.6159 -2.5999 -2.5813 -2.5737 -2.5350 -2.5149 -2.5083 -2.4739
-2.4369 -2.4059 -2.3258 -2.3222
highest occupied level (ev): -2.3222
! total energy = -4295.37414717 Ry
estimated scf accuracy < 2.5E-12 Ry
convergence has been achieved in 9 iterations
charge density from previous step
BEGIN: HARTREE & KOHN
check_charge 500.000000000000
check_charge 500.000000000000
check_charge 500.000000000000
hartree_curr : 33.46s CPU 35.43s WALL ( 6 calls)
HARTREE CURRENT CALCULATED
xc_current : 0.37s CPU 0.38s WALL ( 6 calls)
X-C CURRENT CALCULATED
charge density from previous step
project : 2342.56s CPU 2495.41s WALL ( 16 calls)
kohn-first : 3.15s CPU 3.17s WALL ( 16 calls)
kohn-second : 3.13s CPU 3.15s WALL ( 16 calls)
KOHN POLARIZATION 1 COMPLETED
project : 2488.77s CPU 2652.79s WALL ( 17 calls)
kohn-first : 3.35s CPU 3.37s WALL ( 17 calls)
kohn-second : 3.33s CPU 3.35s WALL ( 17 calls)
KOHN POLARIZATION 2 COMPLETED
project : 2638.22s CPU 2812.14s WALL ( 18 calls)
kohn-first : 3.55s CPU 3.57s WALL ( 18 calls)
kohn-second : 3.53s CPU 3.55s WALL ( 18 calls)
KOHN POLARIZATION 3 COMPLETED
kohn_current : 2760.16s CPU 2936.08s WALL ( 6 calls)
KOHN CURRENT CALCULATED
total energy current: 0.171347468367E-01 -0.873525329916E-02 0.496994794911E-01
center of mass velocity of type 1: 0.139706597948E-18 0.142423115131E-18 -0.209850952335E-18
center of mass velocity of type 2: 0.228963591082E-19 0.527780481138E-19 0.194036941595E-19
STEP 953200 92.0845195100000
charge density from previous step
total cpu time spent up to now is 6283.6 secs
Self-consistent Calculation
iteration # 1 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-03, avg # of iterations = 4.0
total cpu time spent up to now is 6305.9 secs
total energy = -4292.53082105 Ry
estimated scf accuracy < 11.35739254 Ry
iteration # 2 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.14E-03, avg # of iterations = 3.0
total cpu time spent up to now is 6322.0 secs
total energy = -4294.97967809 Ry
estimated scf accuracy < 1.08719268 Ry
iteration # 3 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.09E-04, avg # of iterations = 3.0
total cpu time spent up to now is 6338.4 secs
total energy = -4295.22617879 Ry
estimated scf accuracy < 0.16367213 Ry
iteration # 4 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.64E-05, avg # of iterations = 3.0
total cpu time spent up to now is 6354.1 secs
total energy = -4295.25915070 Ry
estimated scf accuracy < 0.00692855 Ry
iteration # 5 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.93E-07, avg # of iterations = 4.0
total cpu time spent up to now is 6370.4 secs
total energy = -4295.25998692 Ry
estimated scf accuracy < 0.00148805 Ry
iteration # 6 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.49E-07, avg # of iterations = 4.0
total cpu time spent up to now is 6386.4 secs
total energy = -4295.26030361 Ry
estimated scf accuracy < 0.00026297 Ry
iteration # 7 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.63E-08, avg # of iterations = 4.0
total cpu time spent up to now is 6399.7 secs
total energy = -4295.26035991 Ry
estimated scf accuracy < 0.00002345 Ry
iteration # 8 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.35E-09, avg # of iterations = 4.0
total cpu time spent up to now is 6416.1 secs
total energy = -4295.26036547 Ry
estimated scf accuracy < 0.00000382 Ry
iteration # 9 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.82E-10, avg # of iterations = 3.0
total cpu time spent up to now is 6431.1 secs
total energy = -4295.26036609 Ry
estimated scf accuracy < 0.00000016 Ry
iteration # 10 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.60E-11, avg # of iterations = 3.0
total cpu time spent up to now is 6448.2 secs
total energy = -4295.26036613 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 11 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.67E-12, avg # of iterations = 3.0
total cpu time spent up to now is 6464.0 secs
total energy = -4295.26036614 Ry
estimated scf accuracy < 3.9E-09 Ry
iteration # 12 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.86E-13, avg # of iterations = 3.0
total cpu time spent up to now is 6480.3 secs
total energy = -4295.26036614 Ry
estimated scf accuracy < 5.9E-10 Ry
iteration # 13 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 3.0
total cpu time spent up to now is 6495.0 secs
total energy = -4295.26036614 Ry
estimated scf accuracy < 6.4E-11 Ry
iteration # 14 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 6505.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 (124544 PWs) bands (ev):
-22.2962 -22.1388 -22.1047 -22.0743 -22.0453 -22.0189 -21.9777 -21.8725
-21.8403 -21.8221 -21.8010 -21.7627 -21.7244 -21.7126 -21.6912 -21.6860
-21.6701 -21.6436 -21.6185 -21.5780 -21.5668 -21.5501 -21.5447 -21.5195
-21.5137 -21.5047 -21.4818 -21.4512 -21.3948 -21.3690 -21.3648 -21.3563
-21.3473 -21.3359 -21.3306 -21.3251 -21.3036 -21.2798 -21.2635 -21.2581
-21.2535 -21.2339 -21.2008 -21.1918 -21.1588 -21.1519 -21.1501 -21.1270
-21.1241 -21.1063 -21.0698 -21.0395 -21.0346 -21.0253 -21.0209 -21.0049
-20.9921 -20.9842 -20.9748 -20.9549 -20.9431 -20.9391 -20.9310 -20.9298
-20.9184 -20.9070 -20.8883 -20.8740 -20.8492 -20.8346 -20.8298 -20.8244
-20.8054 -20.7830 -20.7673 -20.7558 -20.7442 -20.7272 -20.7113 -20.6926
-20.6913 -20.6606 -20.6551 -20.6474 -20.6396 -20.6134 -20.5954 -20.5923
-20.5568 -20.5278 -20.5250 -20.5035 -20.4758 -20.4740 -20.4656 -20.4513
-20.4432 -20.4324 -20.4280 -20.3978 -20.3917 -20.3638 -20.3537 -20.3465
-20.3214 -20.3042 -20.2846 -20.2790 -20.2553 -20.2484 -20.2329 -20.2154
-20.2113 -20.1927 -20.1625 -20.0982 -20.0581 -20.0187 -19.9723 -19.9678
-19.9396 -19.8380 -19.7627 -19.6962 -19.5248 -10.3381 -10.2552 -10.1348
-10.1308 -10.0870 -10.0470 -10.0325 -9.9201 -9.9112 -9.8813 -9.8400
-9.7795 -9.7262 -9.7091 -9.6510 -9.6390 -9.5807 -9.5746 -9.5638
-9.5223 -9.4952 -9.4816 -9.4598 -9.4526 -9.4050 -9.3984 -9.3752
-9.3391 -9.3278 -9.3237 -9.3136 -9.2964 -9.2874 -9.2825 -9.2700
-9.2566 -9.2381 -9.2126 -9.1988 -9.1888 -9.1748 -9.1630 -9.1384
-9.1295 -9.1109 -9.1011 -9.0819 -9.0714 -9.0647 -9.0295 -9.0237
-9.0067 -8.9977 -8.9901 -8.9535 -8.9428 -8.9143 -8.9102 -8.8906
-8.8765 -8.8629 -8.8576 -8.8380 -8.8001 -8.7908 -8.7712 -8.7685
-8.7548 -8.7342 -8.7269 -8.7208 -8.7181 -8.7017 -8.6805 -8.6739
-8.6515 -8.6353 -8.6157 -8.5913 -8.5892 -8.5723 -8.5653 -8.5450
-8.5444 -8.5406 -8.5301 -8.5205 -8.5160 -8.4909 -8.4850 -8.4752
-8.4659 -8.4579 -8.4406 -8.4253 -8.4198 -8.4093 -8.3994 -8.3974
-8.3927 -8.3794 -8.2988 -8.2895 -8.2825 -8.2663 -8.2595 -8.2196
-8.2002 -8.1952 -8.1590 -8.1512 -8.1357 -8.1246 -8.1007 -8.0639
-7.9168 -7.9100 -7.8931 -7.8863 -7.8651 -7.8610 -7.8032 -7.5230
-7.4002 -7.3697 -7.0785 -7.0714 -6.9987 -6.9126 -6.8438 -6.8242
-6.7832 -6.7286 -6.7203 -6.6862 -6.6679 -6.6143 -6.5546 -6.5322
-6.4790 -6.4273 -6.4024 -6.3849 -6.3633 -6.3448 -6.3155 -6.3047
-6.2779 -6.2613 -6.2087 -6.2049 -6.1775 -6.1724 -6.1587 -6.1038
-6.0801 -6.0603 -6.0492 -6.0301 -6.0110 -5.9861 -5.9596 -5.9377
-5.9163 -5.8960 -5.8751 -5.8445 -5.8397 -5.8203 -5.8044 -5.7953
-5.7683 -5.7553 -5.7159 -5.6854 -5.6544 -5.6430 -5.6400 -5.6076
-5.5923 -5.5694 -5.5529 -5.5430 -5.5301 -5.5146 -5.5055 -5.4931
-5.4765 -5.4693 -5.4186 -5.4137 -5.4018 -5.3871 -5.3585 -5.3240
-5.3086 -5.3019 -5.2853 -5.2668 -5.2593 -5.2190 -5.1946 -5.1764
-5.1604 -5.1337 -5.1195 -5.0919 -5.0547 -5.0345 -5.0111 -5.0021
-4.9964 -4.9745 -4.9472 -4.9365 -4.9122 -4.8999 -4.8827 -4.8496
-4.8423 -4.8280 -4.8030 -4.7593 -4.7382 -4.7156 -4.6756 -4.6663
-4.6465 -4.6301 -4.6207 -4.5867 -4.5504 -4.5408 -4.5158 -4.5072
-4.4894 -4.4676 -4.4520 -4.4471 -4.4157 -4.3589 -4.3453 -4.3087
-4.2951 -4.2609 -4.2397 -4.2292 -4.2073 -4.2000 -4.1682 -4.1479
-4.0899 -4.0517 -4.0443 -4.0380 -4.0204 -3.9600 -3.9528 -3.9326
-3.8961 -3.8648 -3.8394 -3.8240 -3.8182 -3.8105 -3.7848 -3.7663
-3.7625 -3.7529 -3.7466 -3.7360 -3.7246 -3.6975 -3.6687 -3.6497
-3.6469 -3.6362 -3.6070 -3.5931 -3.5726 -3.5633 -3.5463 -3.5393
-3.5243 -3.5118 -3.4959 -3.4896 -3.4558 -3.4492 -3.4417 -3.4279
-3.4270 -3.4169 -3.4030 -3.3924 -3.3886 -3.3758 -3.3609 -3.3464
-3.3445 -3.3264 -3.3168 -3.3040 -3.3029 -3.2856 -3.2755 -3.2638
-3.2579 -3.2548 -3.2454 -3.2324 -3.2285 -3.2179 -3.2126 -3.2038
-3.1946 -3.1845 -3.1789 -3.1741 -3.1540 -3.1477 -3.1399 -3.1309
-3.1161 -3.1111 -3.0974 -3.0893 -3.0811 -3.0682 -3.0641 -3.0508
-3.0478 -3.0355 -2.9986 -2.9909 -2.9813 -2.9749 -2.9629 -2.9512
-2.9452 -2.9258 -2.9137 -2.9034 -2.8865 -2.8795 -2.8636 -2.8576
-2.8511 -2.8378 -2.8280 -2.8238 -2.8095 -2.8010 -2.7910 -2.7829
-2.7711 -2.7590 -2.7544 -2.7272 -2.7075 -2.6538 -2.6296 -2.6094
-2.6006 -2.5980 -2.5667 -2.5359 -2.5047 -2.4799 -2.4341 -2.4070
-2.3274 -2.2614 -2.2421 -2.0487
highest occupied level (ev): -2.0487
! total energy = -4295.26036614 Ry
estimated scf accuracy < 4.6E-12 Ry
convergence has been achieved in 14 iterations
charge density from previous step
total cpu time spent up to now is 6507.1 secs
Self-consistent Calculation
iteration # 1 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-07, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.24E-09, avg # of iterations = 2.0
total cpu time spent up to now is 6534.6 secs
total energy = -4295.26031595 Ry
estimated scf accuracy < 0.00006784 Ry
iteration # 2 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.78E-09, avg # of iterations = 3.0
total cpu time spent up to now is 6550.8 secs
total energy = -4295.26033055 Ry
estimated scf accuracy < 0.00000718 Ry
iteration # 3 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.18E-10, avg # of iterations = 3.0
total cpu time spent up to now is 6567.4 secs
total energy = -4295.26033220 Ry
estimated scf accuracy < 0.00000109 Ry
iteration # 4 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.09E-10, avg # of iterations = 3.0
total cpu time spent up to now is 6583.0 secs
total energy = -4295.26033242 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 5 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.30E-12, avg # of iterations = 4.0
total cpu time spent up to now is 6599.7 secs
total energy = -4295.26033242 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 6 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.26E-12, avg # of iterations = 3.0
total cpu time spent up to now is 6615.3 secs
total energy = -4295.26033243 Ry
estimated scf accuracy < 1.5E-09 Ry
iteration # 7 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.53E-13, avg # of iterations = 4.0
total cpu time spent up to now is 6630.7 secs
total energy = -4295.26033243 Ry
estimated scf accuracy < 9.7E-11 Ry
iteration # 8 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 2.0
total cpu time spent up to now is 6642.4 secs
total energy = -4295.26033243 Ry
estimated scf accuracy < 1.8E-11 Ry
iteration # 9 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 6653.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 (124544 PWs) bands (ev):
-22.2961 -22.1377 -22.1040 -22.0735 -22.0453 -22.0182 -21.9791 -21.8726
-21.8403 -21.8211 -21.7998 -21.7640 -21.7246 -21.7130 -21.6909 -21.6858
-21.6707 -21.6437 -21.6182 -21.5784 -21.5677 -21.5499 -21.5443 -21.5192
-21.5136 -21.5047 -21.4805 -21.4512 -21.3946 -21.3694 -21.3648 -21.3561
-21.3483 -21.3372 -21.3305 -21.3255 -21.3030 -21.2794 -21.2635 -21.2579
-21.2531 -21.2353 -21.2008 -21.1908 -21.1585 -21.1517 -21.1501 -21.1262
-21.1237 -21.1059 -21.0699 -21.0391 -21.0345 -21.0248 -21.0212 -21.0050
-20.9920 -20.9841 -20.9744 -20.9549 -20.9432 -20.9391 -20.9310 -20.9293
-20.9183 -20.9071 -20.8882 -20.8737 -20.8493 -20.8345 -20.8293 -20.8244
-20.8057 -20.7825 -20.7688 -20.7562 -20.7439 -20.7277 -20.7117 -20.6922
-20.6910 -20.6601 -20.6548 -20.6464 -20.6393 -20.6139 -20.5951 -20.5921
-20.5573 -20.5281 -20.5248 -20.5044 -20.4758 -20.4742 -20.4662 -20.4512
-20.4430 -20.4328 -20.4277 -20.3979 -20.3921 -20.3649 -20.3542 -20.3463
-20.3217 -20.3042 -20.2836 -20.2794 -20.2559 -20.2488 -20.2331 -20.2157
-20.2116 -20.1929 -20.1630 -20.0996 -20.0585 -20.0183 -19.9736 -19.9673
-19.9407 -19.8385 -19.7624 -19.6955 -19.5249 -10.3388 -10.2550 -10.1355
-10.1306 -10.0852 -10.0480 -10.0327 -9.9203 -9.9113 -9.8794 -9.8405
-9.7796 -9.7261 -9.7091 -9.6504 -9.6384 -9.5795 -9.5741 -9.5637
-9.5217 -9.4959 -9.4821 -9.4601 -9.4517 -9.4045 -9.3974 -9.3746
-9.3388 -9.3278 -9.3232 -9.3133 -9.2962 -9.2869 -9.2824 -9.2697
-9.2561 -9.2378 -9.2128 -9.1982 -9.1881 -9.1748 -9.1631 -9.1389
-9.1303 -9.1116 -9.1010 -9.0826 -9.0713 -9.0656 -9.0301 -9.0241
-9.0073 -8.9979 -8.9900 -8.9533 -8.9432 -8.9142 -8.9105 -8.8911
-8.8768 -8.8634 -8.8579 -8.8376 -8.8001 -8.7905 -8.7716 -8.7689
-8.7549 -8.7342 -8.7273 -8.7216 -8.7182 -8.7016 -8.6815 -8.6734
-8.6516 -8.6350 -8.6159 -8.5911 -8.5897 -8.5725 -8.5654 -8.5452
-8.5444 -8.5402 -8.5297 -8.5203 -8.5157 -8.4911 -8.4853 -8.4757
-8.4661 -8.4581 -8.4407 -8.4253 -8.4195 -8.4091 -8.3992 -8.3967
-8.3927 -8.3794 -8.2994 -8.2901 -8.2829 -8.2669 -8.2600 -8.2191
-8.2007 -8.1960 -8.1586 -8.1512 -8.1358 -8.1240 -8.1016 -8.0633
-7.9172 -7.9101 -7.8927 -7.8861 -7.8647 -7.8606 -7.8033 -7.5223
-7.4006 -7.3695 -7.0791 -7.0711 -6.9984 -6.9125 -6.8440 -6.8250
-6.7830 -6.7283 -6.7201 -6.6865 -6.6675 -6.6144 -6.5546 -6.5322
-6.4788 -6.4270 -6.4029 -6.3848 -6.3632 -6.3448 -6.3154 -6.3045
-6.2776 -6.2617 -6.2085 -6.2050 -6.1774 -6.1723 -6.1586 -6.1035
-6.0800 -6.0602 -6.0489 -6.0300 -6.0108 -5.9859 -5.9596 -5.9377
-5.9162 -5.8962 -5.8749 -5.8444 -5.8395 -5.8204 -5.8043 -5.7951
-5.7687 -5.7554 -5.7161 -5.6854 -5.6545 -5.6430 -5.6399 -5.6076
-5.5922 -5.5698 -5.5529 -5.5432 -5.5301 -5.5145 -5.5056 -5.4930
-5.4764 -5.4693 -5.4186 -5.4137 -5.4020 -5.3871 -5.3583 -5.3240
-5.3085 -5.3016 -5.2852 -5.2668 -5.2594 -5.2189 -5.1946 -5.1766
-5.1603 -5.1337 -5.1196 -5.0918 -5.0547 -5.0346 -5.0112 -5.0022
-4.9965 -4.9746 -4.9472 -4.9365 -4.9123 -4.8998 -4.8829 -4.8497
-4.8423 -4.8280 -4.8031 -4.7593 -4.7382 -4.7154 -4.6757 -4.6663
-4.6463 -4.6301 -4.6204 -4.5868 -4.5505 -4.5407 -4.5159 -4.5072
-4.4893 -4.4677 -4.4521 -4.4473 -4.4156 -4.3586 -4.3450 -4.3085
-4.2948 -4.2612 -4.2397 -4.2289 -4.2071 -4.1999 -4.1680 -4.1475
-4.0900 -4.0518 -4.0443 -4.0381 -4.0202 -3.9597 -3.9525 -3.9330
-3.8960 -3.8648 -3.8397 -3.8241 -3.8183 -3.8105 -3.7849 -3.7659
-3.7626 -3.7529 -3.7467 -3.7361 -3.7245 -3.6975 -3.6687 -3.6498
-3.6470 -3.6363 -3.6071 -3.5932 -3.5727 -3.5635 -3.5461 -3.5392
-3.5242 -3.5119 -3.4959 -3.4894 -3.4557 -3.4491 -3.4420 -3.4282
-3.4272 -3.4169 -3.4034 -3.3925 -3.3890 -3.3756 -3.3609 -3.3464
-3.3445 -3.3263 -3.3167 -3.3036 -3.3027 -3.2858 -3.2752 -3.2638
-3.2576 -3.2547 -3.2453 -3.2321 -3.2283 -3.2179 -3.2126 -3.2040
-3.1949 -3.1848 -3.1789 -3.1741 -3.1538 -3.1476 -3.1403 -3.1311
-3.1158 -3.1109 -3.0974 -3.0890 -3.0813 -3.0684 -3.0641 -3.0508
-3.0477 -3.0357 -2.9985 -2.9908 -2.9812 -2.9749 -2.9632 -2.9513
-2.9453 -2.9259 -2.9140 -2.9039 -2.8866 -2.8797 -2.8635 -2.8578
-2.8507 -2.8380 -2.8283 -2.8240 -2.8096 -2.8013 -2.7910 -2.7831
-2.7709 -2.7589 -2.7542 -2.7271 -2.7075 -2.6534 -2.6295 -2.6094
-2.6006 -2.5978 -2.5666 -2.5356 -2.5048 -2.4802 -2.4340 -2.4073
-2.3273 -2.2611 -2.2423 -2.0483
highest occupied level (ev): -2.0483
! total energy = -4295.26033243 Ry
estimated scf accuracy < 8.9E-13 Ry
convergence has been achieved in 9 iterations
ROUTINE_ZERO BEGINNING
check_charge 500.000000000000
zero_current : 107.37s CPU 108.61s WALL ( 7 calls)
ZERO CURRENT CALCULATED
routine_zero : 107.37s CPU 108.61s WALL ( 7 calls)
calcolo_i : 78.49s CPU 85.49s WALL ( 7 calls)
IONIC CURRENT CALCULATED
charge density from previous step
total cpu time spent up to now is 6681.6 secs
Self-consistent Calculation
iteration # 1 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-07, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.24E-09, avg # of iterations = 2.0
total cpu time spent up to now is 6709.3 secs
total energy = -4295.26026707 Ry
estimated scf accuracy < 0.00006784 Ry
iteration # 2 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.78E-09, avg # of iterations = 3.0
total cpu time spent up to now is 6725.5 secs
total energy = -4295.26028168 Ry
estimated scf accuracy < 0.00000717 Ry
iteration # 3 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.17E-10, avg # of iterations = 3.0
total cpu time spent up to now is 6742.3 secs
total energy = -4295.26028332 Ry
estimated scf accuracy < 0.00000109 Ry
iteration # 4 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.09E-10, avg # of iterations = 3.0
total cpu time spent up to now is 6757.8 secs
total energy = -4295.26028354 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 5 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.32E-12, avg # of iterations = 4.0
total cpu time spent up to now is 6774.3 secs
total energy = -4295.26028354 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 6 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.27E-12, avg # of iterations = 3.0
total cpu time spent up to now is 6789.9 secs
total energy = -4295.26028354 Ry
estimated scf accuracy < 1.5E-09 Ry
iteration # 7 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.47E-13, avg # of iterations = 4.0
total cpu time spent up to now is 6805.3 secs
total energy = -4295.26028354 Ry
estimated scf accuracy < 9.8E-11 Ry
iteration # 8 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 2.0
total cpu time spent up to now is 6817.3 secs
total energy = -4295.26028354 Ry
estimated scf accuracy < 1.7E-11 Ry
iteration # 9 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 6828.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 (124544 PWs) bands (ev):
-22.2959 -22.1367 -22.1032 -22.0726 -22.0452 -22.0176 -21.9805 -21.8727
-21.8404 -21.8201 -21.7986 -21.7654 -21.7248 -21.7134 -21.6906 -21.6855
-21.6714 -21.6437 -21.6178 -21.5791 -21.5683 -21.5496 -21.5440 -21.5190
-21.5134 -21.5048 -21.4791 -21.4513 -21.3943 -21.3698 -21.3648 -21.3558
-21.3493 -21.3385 -21.3304 -21.3257 -21.3023 -21.2790 -21.2635 -21.2576
-21.2527 -21.2367 -21.2008 -21.1897 -21.1581 -21.1516 -21.1500 -21.1254
-21.1233 -21.1054 -21.0699 -21.0386 -21.0343 -21.0244 -21.0214 -21.0051
-20.9918 -20.9840 -20.9739 -20.9549 -20.9433 -20.9391 -20.9311 -20.9287
-20.9182 -20.9072 -20.8880 -20.8734 -20.8493 -20.8345 -20.8288 -20.8243
-20.8060 -20.7821 -20.7704 -20.7565 -20.7436 -20.7282 -20.7121 -20.6919
-20.6905 -20.6596 -20.6545 -20.6455 -20.6391 -20.6145 -20.5948 -20.5919
-20.5578 -20.5284 -20.5245 -20.5052 -20.4759 -20.4742 -20.4667 -20.4511
-20.4427 -20.4333 -20.4274 -20.3980 -20.3926 -20.3659 -20.3546 -20.3461
-20.3220 -20.3042 -20.2828 -20.2798 -20.2566 -20.2490 -20.2332 -20.2161
-20.2119 -20.1930 -20.1634 -20.1010 -20.0588 -20.0180 -19.9749 -19.9668
-19.9418 -19.8389 -19.7620 -19.6948 -19.5251 -10.3396 -10.2548 -10.1363
-10.1305 -10.0834 -10.0490 -10.0329 -9.9205 -9.9115 -9.8776 -9.8411
-9.7797 -9.7259 -9.7090 -9.6498 -9.6378 -9.5786 -9.5736 -9.5634
-9.5211 -9.4965 -9.4827 -9.4604 -9.4507 -9.4041 -9.3965 -9.3740
-9.3386 -9.3278 -9.3227 -9.3131 -9.2960 -9.2863 -9.2823 -9.2694
-9.2555 -9.2374 -9.2132 -9.1976 -9.1874 -9.1749 -9.1632 -9.1394
-9.1310 -9.1122 -9.1009 -9.0833 -9.0712 -9.0665 -9.0307 -9.0246
-9.0079 -8.9980 -8.9898 -8.9531 -8.9435 -8.9143 -8.9106 -8.8915
-8.8771 -8.8639 -8.8582 -8.8372 -8.8001 -8.7903 -8.7721 -8.7692
-8.7550 -8.7343 -8.7277 -8.7225 -8.7184 -8.7015 -8.6826 -8.6728
-8.6517 -8.6347 -8.6162 -8.5911 -8.5899 -8.5726 -8.5656 -8.5455
-8.5445 -8.5396 -8.5293 -8.5201 -8.5155 -8.4914 -8.4856 -8.4763
-8.4662 -8.4583 -8.4408 -8.4252 -8.4191 -8.4089 -8.3991 -8.3961
-8.3926 -8.3795 -8.3001 -8.2907 -8.2834 -8.2674 -8.2606 -8.2187
-8.2012 -8.1967 -8.1583 -8.1513 -8.1359 -8.1234 -8.1024 -8.0627
-7.9176 -7.9102 -7.8922 -7.8858 -7.8644 -7.8601 -7.8033 -7.5217
-7.4009 -7.3692 -7.0797 -7.0708 -6.9980 -6.9124 -6.8441 -6.8257
-6.7828 -6.7280 -6.7199 -6.6867 -6.6670 -6.6145 -6.5546 -6.5323
-6.4785 -6.4266 -6.4033 -6.3846 -6.3631 -6.3448 -6.3153 -6.3044
-6.2774 -6.2621 -6.2084 -6.2051 -6.1774 -6.1721 -6.1584 -6.1031
-6.0800 -6.0600 -6.0486 -6.0299 -6.0107 -5.9857 -5.9596 -5.9377
-5.9161 -5.8963 -5.8747 -5.8443 -5.8393 -5.8204 -5.8043 -5.7950
-5.7690 -5.7555 -5.7163 -5.6853 -5.6545 -5.6431 -5.6398 -5.6076
-5.5920 -5.5701 -5.5530 -5.5435 -5.5302 -5.5144 -5.5057 -5.4928
-5.4762 -5.4693 -5.4185 -5.4137 -5.4022 -5.3871 -5.3582 -5.3240
-5.3084 -5.3013 -5.2851 -5.2669 -5.2595 -5.2188 -5.1947 -5.1767
-5.1602 -5.1338 -5.1197 -5.0918 -5.0547 -5.0348 -5.0113 -5.0023
-4.9966 -4.9747 -4.9471 -4.9365 -4.9124 -4.8997 -4.8831 -4.8497
-4.8424 -4.8281 -4.8031 -4.7593 -4.7381 -4.7153 -4.6758 -4.6663
-4.6461 -4.6301 -4.6200 -4.5869 -4.5506 -4.5407 -4.5160 -4.5073
-4.4892 -4.4678 -4.4521 -4.4475 -4.4156 -4.3582 -4.3447 -4.3082
-4.2946 -4.2614 -4.2397 -4.2287 -4.2068 -4.1998 -4.1678 -4.1472
-4.0900 -4.0520 -4.0443 -4.0383 -4.0200 -3.9593 -3.9521 -3.9334
-3.8960 -3.8649 -3.8400 -3.8243 -3.8183 -3.8106 -3.7850 -3.7656
-3.7627 -3.7529 -3.7467 -3.7361 -3.7244 -3.6975 -3.6687 -3.6499
-3.6470 -3.6364 -3.6073 -3.5933 -3.5729 -3.5637 -3.5460 -3.5390
-3.5241 -3.5121 -3.4959 -3.4892 -3.4556 -3.4489 -3.4423 -3.4286
-3.4272 -3.4170 -3.4038 -3.3926 -3.3894 -3.3755 -3.3609 -3.3464
-3.3445 -3.3262 -3.3167 -3.3033 -3.3026 -3.2861 -3.2749 -3.2638
-3.2573 -3.2547 -3.2452 -3.2318 -3.2281 -3.2179 -3.2126 -3.2042
-3.1953 -3.1851 -3.1790 -3.1741 -3.1536 -3.1474 -3.1407 -3.1312
-3.1156 -3.1108 -3.0974 -3.0886 -3.0815 -3.0686 -3.0641 -3.0508
-3.0477 -3.0360 -2.9983 -2.9906 -2.9812 -2.9749 -2.9635 -2.9513
-2.9454 -2.9261 -2.9144 -2.9045 -2.8867 -2.8800 -2.8635 -2.8580
-2.8502 -2.8382 -2.8286 -2.8241 -2.8096 -2.8015 -2.7910 -2.7833
-2.7707 -2.7588 -2.7541 -2.7270 -2.7075 -2.6531 -2.6295 -2.6093
-2.6005 -2.5974 -2.5665 -2.5353 -2.5048 -2.4806 -2.4340 -2.4076
-2.3272 -2.2609 -2.2425 -2.0479
highest occupied level (ev): -2.0479
! total energy = -4295.26028354 Ry
estimated scf accuracy < 9.2E-13 Ry
convergence has been achieved in 9 iterations
charge density from previous step
BEGIN: HARTREE & KOHN
check_charge 500.000000000000
check_charge 499.999999999999
check_charge 500.000000000000
hartree_curr : 39.11s CPU 41.38s WALL ( 7 calls)
HARTREE CURRENT CALCULATED
xc_current : 0.43s CPU 0.44s WALL ( 7 calls)
X-C CURRENT CALCULATED
charge density from previous step
project : 2791.72s CPU 2973.44s WALL ( 19 calls)
kohn-first : 3.74s CPU 3.77s WALL ( 19 calls)
kohn-second : 3.73s CPU 3.75s WALL ( 19 calls)
KOHN POLARIZATION 1 COMPLETED
project : 2941.19s CPU 3132.15s WALL ( 20 calls)
kohn-first : 3.94s CPU 3.97s WALL ( 20 calls)
kohn-second : 3.92s CPU 3.95s WALL ( 20 calls)
KOHN POLARIZATION 2 COMPLETED
project : 3086.12s CPU 3285.61s WALL ( 21 calls)
kohn-first : 4.14s CPU 4.17s WALL ( 21 calls)
kohn-second : 4.12s CPU 4.14s WALL ( 21 calls)
KOHN POLARIZATION 3 COMPLETED
kohn_current : 3228.48s CPU 3430.32s WALL ( 7 calls)
KOHN CURRENT CALCULATED
total energy current: 0.732150084580E-02 -0.135141622996E-01 0.302916086408E-02
center of mass velocity of type 1: 0.188603907230E-18 0.240605807577E-19 -0.566587869457E-19
center of mass velocity of type 2: 0.201798419259E-19 -0.364789450198E-19 -0.155229553276E-19
STEP 953232 92.0876156800000
charge density from previous step
total cpu time spent up to now is 7331.9 secs
Self-consistent Calculation
iteration # 1 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-03, avg # of iterations = 4.0
total cpu time spent up to now is 7354.1 secs
total energy = -4292.36172172 Ry
estimated scf accuracy < 12.07401752 Ry
iteration # 2 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.21E-03, avg # of iterations = 3.0
total cpu time spent up to now is 7370.3 secs
total energy = -4295.01823210 Ry
estimated scf accuracy < 1.22831835 Ry
iteration # 3 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.23E-04, avg # of iterations = 3.0
total cpu time spent up to now is 7386.6 secs
total energy = -4295.29395068 Ry
estimated scf accuracy < 0.16691651 Ry
iteration # 4 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.67E-05, avg # of iterations = 3.0
total cpu time spent up to now is 7402.4 secs
total energy = -4295.32732821 Ry
estimated scf accuracy < 0.00748953 Ry
iteration # 5 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.49E-07, avg # of iterations = 4.0
total cpu time spent up to now is 7418.9 secs
total energy = -4295.32830107 Ry
estimated scf accuracy < 0.00198563 Ry
iteration # 6 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.99E-07, avg # of iterations = 4.0
total cpu time spent up to now is 7434.5 secs
total energy = -4295.32873139 Ry
estimated scf accuracy < 0.00031347 Ry
iteration # 7 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.13E-08, avg # of iterations = 4.0
total cpu time spent up to now is 7448.7 secs
total energy = -4295.32880019 Ry
estimated scf accuracy < 0.00003660 Ry
iteration # 8 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.66E-09, avg # of iterations = 4.0
total cpu time spent up to now is 7464.5 secs
total energy = -4295.32880825 Ry
estimated scf accuracy < 0.00000417 Ry
iteration # 9 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.17E-10, avg # of iterations = 3.0
total cpu time spent up to now is 7480.1 secs
total energy = -4295.32880902 Ry
estimated scf accuracy < 0.00000030 Ry
iteration # 10 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.00E-11, avg # of iterations = 3.0
total cpu time spent up to now is 7496.9 secs
total energy = -4295.32880910 Ry
estimated scf accuracy < 0.00000005 Ry
iteration # 11 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.05E-12, avg # of iterations = 3.0
total cpu time spent up to now is 7512.4 secs
total energy = -4295.32880910 Ry
estimated scf accuracy < 4.3E-09 Ry
iteration # 12 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.35E-13, avg # of iterations = 3.0
total cpu time spent up to now is 7529.3 secs
total energy = -4295.32880911 Ry
estimated scf accuracy < 1.4E-09 Ry
iteration # 13 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.41E-13, avg # of iterations = 3.0
total cpu time spent up to now is 7543.8 secs
total energy = -4295.32880911 Ry
estimated scf accuracy < 9.0E-11 Ry
iteration # 14 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 2.0
total cpu time spent up to now is 7555.6 secs
total energy = -4295.32880911 Ry
estimated scf accuracy < 1.2E-11 Ry
iteration # 15 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 7566.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 (124544 PWs) bands (ev):
-22.0274 -22.0092 -21.9885 -21.9390 -21.9211 -21.8820 -21.8503 -21.8419
-21.8319 -21.7789 -21.7291 -21.7213 -21.7157 -21.7098 -21.7008 -21.6893
-21.6746 -21.6596 -21.6265 -21.6247 -21.6238 -21.5926 -21.5846 -21.5791
-21.5205 -21.5119 -21.5049 -21.4974 -21.4754 -21.4567 -21.4463 -21.4239
-21.4136 -21.4035 -21.3929 -21.3812 -21.3665 -21.3440 -21.3259 -21.3099
-21.3001 -21.2919 -21.2609 -21.2521 -21.2432 -21.2365 -21.2025 -21.1759
-21.1510 -21.1375 -21.1103 -21.1029 -21.0986 -21.0885 -21.0859 -21.0700
-21.0646 -21.0454 -21.0283 -21.0104 -20.9985 -20.9900 -20.9783 -20.9359
-20.9190 -20.9171 -20.8977 -20.8698 -20.8380 -20.8271 -20.8158 -20.8040
-20.7882 -20.7789 -20.7714 -20.7467 -20.7393 -20.7185 -20.7177 -20.6986
-20.6896 -20.6746 -20.6640 -20.6542 -20.6411 -20.6120 -20.5982 -20.5939
-20.5853 -20.5828 -20.5655 -20.5618 -20.5085 -20.4858 -20.4779 -20.4657
-20.4623 -20.4291 -20.4210 -20.4162 -20.4008 -20.3299 -20.2698 -20.2481
-20.2386 -20.2333 -20.2205 -20.2173 -20.1957 -20.1903 -20.1790 -20.1613
-20.1483 -20.1168 -20.0984 -20.0450 -20.0349 -20.0227 -19.9867 -19.9606
-19.9451 -19.9077 -19.8941 -19.7221 -19.5345 -10.4859 -10.1572 -10.1044
-10.0262 -9.9390 -9.9235 -9.8515 -9.8293 -9.8000 -9.7783 -9.7737
-9.7579 -9.7563 -9.7442 -9.7345 -9.6530 -9.6457 -9.6429 -9.6208
-9.5697 -9.5554 -9.5420 -9.5256 -9.4964 -9.4784 -9.4686 -9.4413
-9.4277 -9.4256 -9.4157 -9.4087 -9.3963 -9.3707 -9.3639 -9.3557
-9.3509 -9.3267 -9.3078 -9.2976 -9.2735 -9.2479 -9.2051 -9.1884
-9.1638 -9.1524 -9.1390 -9.1202 -9.1027 -9.0949 -9.0879 -9.0806
-9.0612 -9.0454 -9.0366 -9.0334 -9.0184 -9.0098 -8.9840 -8.9612
-8.9576 -8.9366 -8.9260 -8.9093 -8.8959 -8.8631 -8.8489 -8.8443
-8.8290 -8.8139 -8.8064 -8.7980 -8.7905 -8.7879 -8.7820 -8.7199
-8.7012 -8.6937 -8.6774 -8.6684 -8.6628 -8.6436 -8.6361 -8.6299
-8.6067 -8.5943 -8.5865 -8.5545 -8.5453 -8.5222 -8.5109 -8.5011
-8.4695 -8.4428 -8.4305 -8.4135 -8.3908 -8.3624 -8.3520 -8.3393
-8.3321 -8.3212 -8.3174 -8.3075 -8.2720 -8.2519 -8.2003 -8.1563
-8.1491 -8.1299 -8.0851 -8.0658 -8.0290 -8.0166 -8.0105 -7.9861
-7.9505 -7.8824 -7.8601 -7.8507 -7.8137 -7.8052 -7.7788 -7.6774
-7.6601 -7.5549 -6.9727 -6.9539 -6.9103 -6.8951 -6.8720 -6.8250
-6.7288 -6.7014 -6.6186 -6.6123 -6.5895 -6.5661 -6.5403 -6.5182
-6.4465 -6.4346 -6.4133 -6.3352 -6.3206 -6.3062 -6.2723 -6.2632
-6.2292 -6.2035 -6.1777 -6.1655 -6.1316 -6.1261 -6.0854 -6.0703
-6.0457 -6.0329 -6.0116 -5.9595 -5.9515 -5.9248 -5.9094 -5.8969
-5.8780 -5.8582 -5.8465 -5.8276 -5.8159 -5.7930 -5.7817 -5.7554
-5.7487 -5.7432 -5.6978 -5.6811 -5.6671 -5.6459 -5.6288 -5.6153
-5.6024 -5.5873 -5.5767 -5.5545 -5.5282 -5.5169 -5.4662 -5.4602
-5.4551 -5.4281 -5.4149 -5.3958 -5.3651 -5.3323 -5.3179 -5.3039
-5.2846 -5.2666 -5.2561 -5.2483 -5.2420 -5.2056 -5.1837 -5.1622
-5.1355 -5.1287 -5.1273 -5.1051 -5.0963 -5.0525 -5.0379 -5.0123
-5.0061 -5.0001 -4.9496 -4.9461 -4.9355 -4.9188 -4.9065 -4.8798
-4.8634 -4.8539 -4.8315 -4.7843 -4.7722 -4.7472 -4.7291 -4.7082
-4.6850 -4.6491 -4.6399 -4.6276 -4.6042 -4.5932 -4.5568 -4.5222
-4.4911 -4.4502 -4.4128 -4.4068 -4.3738 -4.3268 -4.3081 -4.2700
-4.2472 -4.2234 -4.2170 -4.1904 -4.1769 -4.1620 -4.1439 -4.1122
-4.0810 -4.0601 -4.0215 -4.0119 -3.9428 -3.8992 -3.8918 -3.8697
-3.8616 -3.8454 -3.8142 -3.8108 -3.7883 -3.7846 -3.7514 -3.7383
-3.7352 -3.7297 -3.7163 -3.7065 -3.7022 -3.6950 -3.6817 -3.6614
-3.6364 -3.6265 -3.6043 -3.6010 -3.5884 -3.5782 -3.5704 -3.5580
-3.5439 -3.5397 -3.5301 -3.5271 -3.5167 -3.5095 -3.4904 -3.4874
-3.4707 -3.4676 -3.4567 -3.4503 -3.4410 -3.4265 -3.4193 -3.4135
-3.3983 -3.3930 -3.3760 -3.3656 -3.3618 -3.3492 -3.3349 -3.3234
-3.2952 -3.2883 -3.2725 -3.2560 -3.2503 -3.2434 -3.2375 -3.2135
-3.2073 -3.1991 -3.1881 -3.1804 -3.1680 -3.1630 -3.1484 -3.1378
-3.1221 -3.1061 -3.0993 -3.0939 -3.0839 -3.0628 -3.0514 -3.0366
-3.0232 -3.0205 -2.9993 -2.9969 -2.9813 -2.9754 -2.9596 -2.9494
-2.9439 -2.9372 -2.9300 -2.9139 -2.9018 -2.8860 -2.8823 -2.8697
-2.8587 -2.8415 -2.8358 -2.8299 -2.8020 -2.7889 -2.7618 -2.7485
-2.7349 -2.7127 -2.7027 -2.6913 -2.6735 -2.6454 -2.6201 -2.6187
-2.6114 -2.5952 -2.5481 -2.5266 -2.5172 -2.4881 -2.4850 -2.4658
-2.4474 -2.3743 -2.2823 -1.9840
highest occupied level (ev): -1.9840
! total energy = -4295.32880911 Ry
estimated scf accuracy < 2.2E-12 Ry
convergence has been achieved in 15 iterations
charge density from previous step
total cpu time spent up to now is 7567.1 secs
Self-consistent Calculation
iteration # 1 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-07, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.35E-09, avg # of iterations = 2.0
total cpu time spent up to now is 7594.6 secs
total energy = -4295.32870460 Ry
estimated scf accuracy < 0.00006881 Ry
iteration # 2 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.88E-09, avg # of iterations = 2.0
total cpu time spent up to now is 7610.2 secs
total energy = -4295.32871949 Ry
estimated scf accuracy < 0.00000748 Ry
iteration # 3 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.48E-10, avg # of iterations = 3.0
total cpu time spent up to now is 7626.9 secs
total energy = -4295.32872118 Ry
estimated scf accuracy < 0.00000107 Ry
iteration # 4 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.07E-10, avg # of iterations = 3.0
total cpu time spent up to now is 7642.6 secs
total energy = -4295.32872139 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 5 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.39E-12, avg # of iterations = 3.0
total cpu time spent up to now is 7658.6 secs
total energy = -4295.32872140 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 6 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.10E-12, avg # of iterations = 3.0
total cpu time spent up to now is 7674.3 secs
total energy = -4295.32872140 Ry
estimated scf accuracy < 1.3E-09 Ry
iteration # 7 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.32E-13, avg # of iterations = 4.0
total cpu time spent up to now is 7688.5 secs
total energy = -4295.32872140 Ry
estimated scf accuracy < 1.3E-10 Ry
iteration # 8 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 2.0
total cpu time spent up to now is 7700.4 secs
total energy = -4295.32872140 Ry
estimated scf accuracy < 2.2E-11 Ry
iteration # 9 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 7711.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 (124544 PWs) bands (ev):
-22.0277 -22.0090 -21.9879 -21.9386 -21.9214 -21.8825 -21.8509 -21.8422
-21.8320 -21.7795 -21.7287 -21.7207 -21.7149 -21.7105 -21.7015 -21.6908
-21.6748 -21.6599 -21.6269 -21.6250 -21.6240 -21.5931 -21.5845 -21.5786
-21.5209 -21.5122 -21.5052 -21.4978 -21.4762 -21.4571 -21.4464 -21.4239
-21.4141 -21.4036 -21.3927 -21.3810 -21.3662 -21.3452 -21.3267 -21.3089
-21.2992 -21.2919 -21.2616 -21.2525 -21.2418 -21.2370 -21.2026 -21.1763
-21.1519 -21.1375 -21.1104 -21.1025 -21.0989 -21.0883 -21.0861 -21.0695
-21.0644 -21.0456 -21.0281 -21.0101 -20.9984 -20.9900 -20.9785 -20.9355
-20.9188 -20.9170 -20.8978 -20.8705 -20.8383 -20.8272 -20.8153 -20.8041
-20.7882 -20.7790 -20.7712 -20.7466 -20.7392 -20.7191 -20.7181 -20.6989
-20.6891 -20.6744 -20.6635 -20.6540 -20.6409 -20.6118 -20.5977 -20.5936
-20.5858 -20.5832 -20.5657 -20.5621 -20.5083 -20.4858 -20.4787 -20.4663
-20.4623 -20.4293 -20.4219 -20.4155 -20.4002 -20.3297 -20.2703 -20.2485
-20.2389 -20.2336 -20.2210 -20.2178 -20.1961 -20.1898 -20.1792 -20.1611
-20.1483 -20.1161 -20.0981 -20.0434 -20.0350 -20.0223 -19.9874 -19.9610
-19.9444 -19.9082 -19.8931 -19.7193 -19.5348 -10.4853 -10.1573 -10.1041
-10.0270 -9.9392 -9.9269 -9.8539 -9.8280 -9.8008 -9.7776 -9.7730
-9.7571 -9.7568 -9.7445 -9.7345 -9.6543 -9.6459 -9.6434 -9.6207
-9.5699 -9.5560 -9.5420 -9.5257 -9.4963 -9.4777 -9.4683 -9.4419
-9.4274 -9.4251 -9.4161 -9.4087 -9.3964 -9.3701 -9.3647 -9.3559
-9.3515 -9.3274 -9.3086 -9.2981 -9.2744 -9.2485 -9.2054 -9.1884
-9.1643 -9.1526 -9.1397 -9.1199 -9.1027 -9.0948 -9.0883 -9.0801
-9.0616 -9.0457 -9.0369 -9.0337 -9.0181 -9.0097 -8.9838 -8.9616
-8.9582 -8.9370 -8.9257 -8.9087 -8.8957 -8.8626 -8.8474 -8.8438
-8.8286 -8.8144 -8.8066 -8.7981 -8.7904 -8.7877 -8.7822 -8.7202
-8.7009 -8.6933 -8.6766 -8.6685 -8.6629 -8.6435 -8.6363 -8.6308
-8.6080 -8.5945 -8.5862 -8.5548 -8.5450 -8.5216 -8.5103 -8.5002
-8.4692 -8.4423 -8.4302 -8.4133 -8.3914 -8.3624 -8.3520 -8.3394
-8.3320 -8.3208 -8.3171 -8.3070 -8.2735 -8.2518 -8.2004 -8.1556
-8.1497 -8.1302 -8.0850 -8.0663 -8.0297 -8.0173 -8.0111 -7.9859
-7.9501 -7.8819 -7.8603 -7.8505 -7.8126 -7.8039 -7.7787 -7.6785
-7.6608 -7.5559 -6.9717 -6.9538 -6.9102 -6.8949 -6.8722 -6.8256
-6.7288 -6.7013 -6.6186 -6.6126 -6.5894 -6.5657 -6.5403 -6.5174
-6.4467 -6.4345 -6.4134 -6.3350 -6.3204 -6.3060 -6.2722 -6.2631
-6.2290 -6.2033 -6.1777 -6.1652 -6.1315 -6.1262 -6.0852 -6.0705
-6.0456 -6.0327 -6.0116 -5.9596 -5.9514 -5.9247 -5.9093 -5.8967
-5.8779 -5.8581 -5.8462 -5.8276 -5.8159 -5.7930 -5.7816 -5.7554
-5.7487 -5.7432 -5.6980 -5.6811 -5.6672 -5.6460 -5.6288 -5.6154
-5.6026 -5.5874 -5.5767 -5.5544 -5.5281 -5.5170 -5.4659 -5.4599
-5.4551 -5.4279 -5.4146 -5.3956 -5.3649 -5.3323 -5.3177 -5.3039
-5.2845 -5.2666 -5.2560 -5.2482 -5.2420 -5.2055 -5.1837 -5.1622
-5.1354 -5.1289 -5.1272 -5.1052 -5.0962 -5.0524 -5.0379 -5.0124
-5.0061 -4.9999 -4.9495 -4.9461 -4.9356 -4.9188 -4.9065 -4.8799
-4.8637 -4.8539 -4.8316 -4.7843 -4.7720 -4.7472 -4.7292 -4.7083
-4.6852 -4.6493 -4.6400 -4.6275 -4.6043 -4.5934 -4.5569 -4.5221
-4.4908 -4.4502 -4.4128 -4.4068 -4.3737 -4.3270 -4.3079 -4.2700
-4.2472 -4.2235 -4.2171 -4.1907 -4.1769 -4.1620 -4.1440 -4.1125
-4.0812 -4.0605 -4.0216 -4.0121 -3.9429 -3.8992 -3.8916 -3.8695
-3.8614 -3.8454 -3.8141 -3.8105 -3.7884 -3.7850 -3.7513 -3.7382
-3.7353 -3.7293 -3.7159 -3.7067 -3.7022 -3.6950 -3.6816 -3.6612
-3.6363 -3.6263 -3.6044 -3.6010 -3.5882 -3.5785 -3.5706 -3.5582
-3.5436 -3.5396 -3.5301 -3.5271 -3.5168 -3.5097 -3.4902 -3.4873
-3.4708 -3.4675 -3.4570 -3.4503 -3.4411 -3.4268 -3.4193 -3.4135
-3.3982 -3.3932 -3.3760 -3.3656 -3.3617 -3.3493 -3.3348 -3.3237
-3.2953 -3.2886 -3.2726 -3.2562 -3.2503 -3.2433 -3.2375 -3.2135
-3.2074 -3.1992 -3.1881 -3.1803 -3.1681 -3.1631 -3.1486 -3.1381
-3.1220 -3.1062 -3.0992 -3.0939 -3.0838 -3.0628 -3.0508 -3.0365
-3.0230 -3.0204 -2.9993 -2.9970 -2.9814 -2.9754 -2.9596 -2.9495
-2.9438 -2.9372 -2.9300 -2.9140 -2.9019 -2.8861 -2.8823 -2.8698
-2.8587 -2.8417 -2.8359 -2.8299 -2.8022 -2.7891 -2.7623 -2.7489
-2.7349 -2.7129 -2.7028 -2.6915 -2.6736 -2.6455 -2.6199 -2.6187
-2.6115 -2.5952 -2.5479 -2.5263 -2.5173 -2.4880 -2.4847 -2.4655
-2.4477 -2.3746 -2.2827 -1.9841
highest occupied level (ev): -1.9841
! total energy = -4295.32872140 Ry
estimated scf accuracy < 1.7E-12 Ry
convergence has been achieved in 9 iterations
ROUTINE_ZERO BEGINNING
check_charge 500.000000000000
zero_current : 122.71s CPU 124.13s WALL ( 8 calls)
ZERO CURRENT CALCULATED
routine_zero : 122.71s CPU 124.13s WALL ( 8 calls)
calcolo_i : 89.74s CPU 97.72s WALL ( 8 calls)
IONIC CURRENT CALCULATED
charge density from previous step
total cpu time spent up to now is 7739.7 secs
Self-consistent Calculation
iteration # 1 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-07, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.34E-09, avg # of iterations = 2.0
total cpu time spent up to now is 7767.1 secs
total energy = -4295.32859907 Ry
estimated scf accuracy < 0.00006883 Ry
iteration # 2 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.88E-09, avg # of iterations = 2.0
total cpu time spent up to now is 7782.5 secs
total energy = -4295.32861397 Ry
estimated scf accuracy < 0.00000750 Ry
iteration # 3 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.50E-10, avg # of iterations = 3.0
total cpu time spent up to now is 7799.0 secs
total energy = -4295.32861567 Ry
estimated scf accuracy < 0.00000107 Ry
iteration # 4 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.07E-10, avg # of iterations = 3.0
total cpu time spent up to now is 7814.6 secs
total energy = -4295.32861589 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 5 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.39E-12, avg # of iterations = 3.0
total cpu time spent up to now is 7830.5 secs
total energy = -4295.32861589 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 6 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.11E-12, avg # of iterations = 3.0
total cpu time spent up to now is 7846.2 secs
total energy = -4295.32861589 Ry
estimated scf accuracy < 1.3E-09 Ry
iteration # 7 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.33E-13, avg # of iterations = 4.0
total cpu time spent up to now is 7860.3 secs
total energy = -4295.32861589 Ry
estimated scf accuracy < 1.3E-10 Ry
iteration # 8 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 2.0
total cpu time spent up to now is 7872.2 secs
total energy = -4295.32861589 Ry
estimated scf accuracy < 2.2E-11 Ry
iteration # 9 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 7882.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 (124544 PWs) bands (ev):
-22.0279 -22.0088 -21.9873 -21.9383 -21.9216 -21.8830 -21.8514 -21.8426
-21.8321 -21.7802 -21.7283 -21.7202 -21.7142 -21.7112 -21.7021 -21.6922
-21.6750 -21.6602 -21.6274 -21.6254 -21.6239 -21.5936 -21.5845 -21.5782
-21.5213 -21.5124 -21.5055 -21.4983 -21.4769 -21.4576 -21.4466 -21.4240
-21.4145 -21.4037 -21.3925 -21.3808 -21.3659 -21.3464 -21.3275 -21.3079
-21.2982 -21.2918 -21.2624 -21.2528 -21.2403 -21.2374 -21.2027 -21.1767
-21.1528 -21.1375 -21.1106 -21.1022 -21.0991 -21.0883 -21.0862 -21.0690
-21.0642 -21.0457 -21.0279 -21.0098 -20.9983 -20.9901 -20.9786 -20.9351
-20.9186 -20.9169 -20.8980 -20.8711 -20.8386 -20.8273 -20.8148 -20.8042
-20.7882 -20.7792 -20.7710 -20.7466 -20.7392 -20.7197 -20.7185 -20.6992
-20.6886 -20.6742 -20.6631 -20.6537 -20.6408 -20.6116 -20.5973 -20.5932
-20.5862 -20.5836 -20.5659 -20.5624 -20.5081 -20.4858 -20.4795 -20.4669
-20.4622 -20.4295 -20.4227 -20.4148 -20.3994 -20.3296 -20.2708 -20.2489
-20.2392 -20.2339 -20.2215 -20.2184 -20.1965 -20.1893 -20.1794 -20.1610
-20.1482 -20.1154 -20.0977 -20.0418 -20.0351 -20.0219 -19.9880 -19.9615
-19.9437 -19.9087 -19.8921 -19.7164 -19.5350 -10.4846 -10.1574 -10.1039
-10.0278 -9.9395 -9.9303 -9.8562 -9.8268 -9.8017 -9.7769 -9.7724
-9.7579 -9.7558 -9.7449 -9.7343 -9.6558 -9.6461 -9.6436 -9.6206
-9.5702 -9.5567 -9.5421 -9.5257 -9.4963 -9.4771 -9.4681 -9.4424
-9.4277 -9.4241 -9.4165 -9.4086 -9.3964 -9.3696 -9.3656 -9.3561
-9.3521 -9.3281 -9.3095 -9.2986 -9.2752 -9.2492 -9.2058 -9.1884
-9.1649 -9.1528 -9.1405 -9.1196 -9.1026 -9.0948 -9.0887 -9.0797
-9.0620 -9.0459 -9.0373 -9.0340 -9.0178 -9.0096 -8.9836 -8.9620
-8.9588 -8.9374 -8.9254 -8.9082 -8.8955 -8.8623 -8.8457 -8.8433
-8.8283 -8.8149 -8.8067 -8.7982 -8.7903 -8.7875 -8.7823 -8.7205
-8.7007 -8.6930 -8.6758 -8.6686 -8.6630 -8.6434 -8.6365 -8.6318
-8.6092 -8.5947 -8.5859 -8.5551 -8.5448 -8.5211 -8.5097 -8.4992
-8.4690 -8.4419 -8.4298 -8.4130 -8.3920 -8.3625 -8.3520 -8.3394
-8.3318 -8.3205 -8.3168 -8.3064 -8.2750 -8.2517 -8.2005 -8.1550
-8.1502 -8.1306 -8.0848 -8.0667 -8.0304 -8.0180 -8.0118 -7.9858
-7.9497 -7.8813 -7.8606 -7.8503 -7.8119 -7.8021 -7.7785 -7.6797
-7.6616 -7.5570 -6.9707 -6.9536 -6.9101 -6.8946 -6.8724 -6.8262
-6.7288 -6.7013 -6.6186 -6.6129 -6.5893 -6.5653 -6.5403 -6.5166
-6.4470 -6.4343 -6.4136 -6.3348 -6.3202 -6.3058 -6.2721 -6.2629
-6.2287 -6.2032 -6.1776 -6.1648 -6.1313 -6.1262 -6.0850 -6.0706
-6.0456 -6.0326 -6.0116 -5.9597 -5.9513 -5.9245 -5.9093 -5.8966
-5.8778 -5.8581 -5.8460 -5.8275 -5.8160 -5.7929 -5.7815 -5.7554
-5.7486 -5.7433 -5.6981 -5.6811 -5.6673 -5.6461 -5.6288 -5.6154
-5.6027 -5.5875 -5.5768 -5.5544 -5.5280 -5.5171 -5.4657 -5.4596
-5.4550 -5.4277 -5.4143 -5.3955 -5.3647 -5.3323 -5.3176 -5.3038
-5.2844 -5.2666 -5.2560 -5.2481 -5.2420 -5.2055 -5.1836 -5.1621
-5.1353 -5.1292 -5.1269 -5.1053 -5.0962 -5.0523 -5.0380 -5.0125
-5.0062 -4.9997 -4.9494 -4.9460 -4.9357 -4.9188 -4.9064 -4.8801
-4.8641 -4.8538 -4.8316 -4.7843 -4.7718 -4.7472 -4.7293 -4.7084
-4.6853 -4.6495 -4.6400 -4.6274 -4.6044 -4.5935 -4.5569 -4.5220
-4.4906 -4.4501 -4.4128 -4.4068 -4.3735 -4.3272 -4.3076 -4.2701
-4.2472 -4.2236 -4.2172 -4.1909 -4.1768 -4.1619 -4.1440 -4.1128
-4.0813 -4.0608 -4.0217 -4.0124 -3.9430 -3.8993 -3.8914 -3.8693
-3.8612 -3.8454 -3.8141 -3.8102 -3.7885 -3.7853 -3.7512 -3.7381
-3.7354 -3.7290 -3.7156 -3.7069 -3.7022 -3.6951 -3.6816 -3.6610
-3.6362 -3.6260 -3.6045 -3.6010 -3.5880 -3.5788 -3.5708 -3.5584
-3.5434 -3.5394 -3.5301 -3.5270 -3.5168 -3.5099 -3.4901 -3.4872
-3.4710 -3.4675 -3.4573 -3.4503 -3.4412 -3.4270 -3.4192 -3.4134
-3.3982 -3.3933 -3.3759 -3.3656 -3.3616 -3.3493 -3.3347 -3.3240
-3.2953 -3.2888 -3.2728 -3.2566 -3.2502 -3.2433 -3.2376 -3.2135
-3.2075 -3.1993 -3.1881 -3.1803 -3.1682 -3.1632 -3.1487 -3.1383
-3.1218 -3.1063 -3.0991 -3.0939 -3.0837 -3.0628 -3.0503 -3.0364
-3.0228 -3.0203 -2.9993 -2.9971 -2.9815 -2.9754 -2.9597 -2.9495
-2.9437 -2.9371 -2.9300 -2.9140 -2.9019 -2.8863 -2.8823 -2.8699
-2.8587 -2.8419 -2.8360 -2.8298 -2.8024 -2.7893 -2.7627 -2.7493
-2.7348 -2.7131 -2.7028 -2.6918 -2.6737 -2.6455 -2.6198 -2.6186
-2.6115 -2.5952 -2.5476 -2.5261 -2.5173 -2.4880 -2.4843 -2.4653
-2.4479 -2.3749 -2.2831 -1.9841
highest occupied level (ev): -1.9841
! total energy = -4295.32861589 Ry
estimated scf accuracy < 1.6E-12 Ry
convergence has been achieved in 9 iterations
charge density from previous step
BEGIN: HARTREE & KOHN
check_charge 500.000000000000
check_charge 500.000000000000
check_charge 500.000000000000
hartree_curr : 44.77s CPU 47.38s WALL ( 8 calls)
HARTREE CURRENT CALCULATED
xc_current : 0.50s CPU 0.50s WALL ( 8 calls)
X-C CURRENT CALCULATED
charge density from previous step
project : 3229.62s CPU 3439.11s WALL ( 22 calls)
kohn-first : 4.33s CPU 4.36s WALL ( 22 calls)
kohn-second : 4.31s CPU 4.34s WALL ( 22 calls)
KOHN POLARIZATION 1 COMPLETED
project : 3377.25s CPU 3595.11s WALL ( 23 calls)
kohn-first : 4.53s CPU 4.56s WALL ( 23 calls)
kohn-second : 4.51s CPU 4.54s WALL ( 23 calls)
KOHN POLARIZATION 2 COMPLETED
project : 3525.88s CPU 3751.86s WALL ( 24 calls)
kohn-first : 4.73s CPU 4.76s WALL ( 24 calls)
kohn-second : 4.71s CPU 4.74s WALL ( 24 calls)
KOHN POLARIZATION 3 COMPLETED
kohn_current : 3688.45s CPU 3917.15s WALL ( 8 calls)
KOHN CURRENT CALCULATED
total energy current: -0.496911812565E-03 0.987131817569E-03 -0.872517735159E-02
center of mass velocity of type 1: 0.134273563584E-18 -0.119526756022E-18 0.116422164957E-19
center of mass velocity of type 2: 0.426881271508E-19 -0.155229553276E-19 -0.232844329914E-19
STEP 953264 92.0907118500000
charge density from previous step
total cpu time spent up to now is 8378.9 secs
Self-consistent Calculation
iteration # 1 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-03, avg # of iterations = 4.0
total cpu time spent up to now is 8401.1 secs
total energy = -4292.61884359 Ry
estimated scf accuracy < 11.23858578 Ry
iteration # 2 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.12E-03, avg # of iterations = 2.0
total cpu time spent up to now is 8416.6 secs
total energy = -4295.08625351 Ry
estimated scf accuracy < 1.12159325 Ry
iteration # 3 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.12E-04, avg # of iterations = 3.0
total cpu time spent up to now is 8433.0 secs
total energy = -4295.33518645 Ry
estimated scf accuracy < 0.16265635 Ry
iteration # 4 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.63E-05, avg # of iterations = 3.0
total cpu time spent up to now is 8448.8 secs
total energy = -4295.36853167 Ry
estimated scf accuracy < 0.00751565 Ry
iteration # 5 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.52E-07, avg # of iterations = 3.0
total cpu time spent up to now is 8464.6 secs
total energy = -4295.36947318 Ry
estimated scf accuracy < 0.00156361 Ry
iteration # 6 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.56E-07, avg # of iterations = 4.0
total cpu time spent up to now is 8481.2 secs
total energy = -4295.36980401 Ry
estimated scf accuracy < 0.00020797 Ry
iteration # 7 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.08E-08, avg # of iterations = 4.0
total cpu time spent up to now is 8495.4 secs
total energy = -4295.36984780 Ry
estimated scf accuracy < 0.00002435 Ry
iteration # 8 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.43E-09, avg # of iterations = 4.0
total cpu time spent up to now is 8511.5 secs
total energy = -4295.36985323 Ry
estimated scf accuracy < 0.00000418 Ry
iteration # 9 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.18E-10, avg # of iterations = 4.0
total cpu time spent up to now is 8526.9 secs
total energy = -4295.36985402 Ry
estimated scf accuracy < 0.00000027 Ry
iteration # 10 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.66E-11, avg # of iterations = 4.0
total cpu time spent up to now is 8544.0 secs
total energy = -4295.36985408 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 11 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.04E-12, avg # of iterations = 4.0
total cpu time spent up to now is 8559.8 secs
total energy = -4295.36985410 Ry
estimated scf accuracy < 3.9E-09 Ry
iteration # 12 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.94E-13, avg # of iterations = 3.0
total cpu time spent up to now is 8576.8 secs
total energy = -4295.36985410 Ry
estimated scf accuracy < 1.1E-09 Ry
iteration # 13 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.10E-13, avg # of iterations = 3.0
total cpu time spent up to now is 8592.2 secs
total energy = -4295.36985410 Ry
estimated scf accuracy < 6.9E-11 Ry
iteration # 14 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 2.0
total cpu time spent up to now is 8603.9 secs
total energy = -4295.36985410 Ry
estimated scf accuracy < 1.0E-11 Ry
iteration # 15 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 8614.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 (124544 PWs) bands (ev):
-22.6186 -22.4698 -22.3437 -22.1922 -22.1764 -22.1470 -22.1043 -22.0023
-21.9665 -21.9408 -21.8962 -21.8761 -21.8007 -21.7528 -21.7091 -21.6694
-21.6509 -21.6128 -21.6106 -21.5428 -21.5151 -21.4973 -21.4882 -21.4740
-21.4533 -21.4361 -21.4281 -21.4101 -21.3892 -21.3525 -21.3491 -21.3249
-21.2957 -21.2891 -21.2590 -21.2520 -21.2425 -21.2364 -21.2231 -21.1924
-21.1909 -21.1753 -21.1663 -21.1530 -21.1478 -21.1335 -21.1140 -21.1081
-21.0979 -21.0867 -21.0697 -21.0439 -21.0392 -21.0277 -21.0158 -21.0136
-21.0127 -21.0040 -20.9897 -20.9544 -20.9324 -20.9154 -20.8999 -20.8871
-20.8828 -20.8772 -20.8673 -20.8514 -20.8326 -20.8208 -20.8168 -20.8060
-20.7847 -20.7732 -20.7617 -20.7526 -20.7460 -20.7086 -20.7014 -20.6950
-20.6714 -20.6652 -20.6615 -20.6434 -20.6379 -20.6203 -20.6151 -20.6017
-20.5866 -20.5757 -20.5662 -20.5518 -20.5340 -20.5129 -20.5017 -20.4865
-20.4593 -20.4571 -20.4263 -20.4236 -20.3998 -20.3800 -20.3623 -20.3280
-20.3084 -20.3018 -20.2962 -20.2822 -20.2716 -20.2611 -20.2306 -20.2103
-20.1798 -20.1384 -20.1254 -20.1205 -20.1175 -20.0209 -19.9678 -19.9620
-19.9419 -19.9374 -19.9244 -19.8194 -19.5583 -10.6131 -10.4032 -10.3433
-10.3142 -10.2658 -10.1227 -10.0764 -10.0351 -10.0145 -9.9098 -9.8291
-9.8197 -9.8146 -9.7451 -9.7277 -9.7068 -9.5943 -9.5866 -9.5585
-9.5380 -9.5067 -9.4749 -9.4619 -9.4553 -9.4499 -9.4466 -9.4407
-9.4167 -9.3974 -9.3897 -9.3545 -9.3064 -9.3031 -9.2910 -9.2874
-9.2804 -9.2640 -9.2479 -9.2405 -9.2247 -9.1940 -9.1761 -9.1750
-9.1610 -9.1503 -9.1428 -9.1075 -9.0928 -9.0894 -9.0658 -9.0578
-9.0359 -9.0208 -8.9957 -8.9802 -8.9761 -8.9618 -8.9582 -8.9484
-8.9376 -8.9214 -8.9144 -8.9070 -8.9013 -8.8821 -8.8745 -8.8622
-8.8552 -8.8510 -8.8370 -8.8209 -8.8019 -8.7852 -8.7829 -8.7478
-8.7110 -8.7074 -8.6913 -8.6874 -8.6668 -8.6449 -8.6338 -8.6174
-8.6073 -8.5876 -8.5762 -8.5429 -8.5340 -8.5073 -8.4978 -8.4728
-8.4514 -8.4372 -8.4110 -8.3873 -8.3701 -8.3525 -8.3237 -8.3137
-8.3052 -8.3022 -8.2891 -8.2751 -8.2537 -8.2453 -8.2348 -8.2269
-8.2045 -8.1889 -8.1735 -8.1644 -8.1492 -8.1377 -8.1053 -8.0968
-8.0447 -8.0355 -8.0309 -7.9937 -7.9190 -7.9123 -7.8548 -7.7776
-7.7550 -7.4850 -7.2961 -7.0296 -7.0061 -7.0001 -6.8473 -6.7767
-6.7210 -6.6478 -6.6175 -6.5634 -6.5535 -6.5051 -6.5003 -6.4726
-6.4253 -6.3817 -6.3289 -6.3189 -6.3083 -6.2516 -6.2275 -6.2061
-6.1925 -6.1781 -6.1585 -6.1427 -6.1174 -6.0875 -6.0760 -6.0541
-6.0435 -6.0105 -5.9869 -5.9458 -5.9359 -5.9269 -5.9110 -5.8995
-5.8700 -5.8618 -5.8424 -5.8218 -5.8106 -5.7983 -5.7844 -5.7614
-5.7539 -5.7156 -5.6984 -5.6898 -5.6770 -5.6622 -5.6367 -5.6033
-5.5924 -5.5808 -5.5628 -5.5512 -5.5294 -5.5056 -5.4903 -5.4668
-5.4413 -5.4155 -5.4074 -5.3699 -5.3495 -5.3405 -5.3227 -5.2964
-5.2815 -5.2428 -5.2185 -5.1963 -5.1566 -5.1423 -5.1330 -5.1237
-5.1149 -5.0915 -5.0608 -5.0398 -5.0267 -5.0115 -4.9935 -4.9815
-4.9649 -4.9503 -4.9432 -4.9231 -4.8973 -4.8718 -4.8497 -4.8411
-4.8211 -4.7933 -4.7877 -4.7690 -4.7653 -4.7191 -4.7135 -4.6923
-4.6728 -4.6563 -4.6428 -4.6165 -4.5674 -4.5527 -4.5373 -4.5351
-4.5075 -4.4452 -4.4315 -4.4146 -4.4034 -4.3998 -4.3825 -4.3522
-4.3456 -4.3302 -4.3016 -4.2701 -4.2635 -4.2437 -4.2166 -4.1981
-4.1176 -4.1155 -4.1050 -4.0982 -4.0643 -4.0000 -3.9720 -3.9385
-3.9259 -3.9113 -3.8785 -3.8603 -3.8579 -3.8451 -3.8104 -3.7999
-3.7458 -3.6981 -3.6835 -3.6702 -3.6439 -3.6282 -3.6243 -3.6144
-3.5789 -3.5618 -3.5485 -3.5395 -3.5381 -3.5302 -3.5066 -3.4992
-3.4867 -3.4781 -3.4716 -3.4637 -3.4536 -3.4425 -3.4375 -3.4251
-3.4206 -3.4181 -3.3995 -3.3960 -3.3935 -3.3845 -3.3717 -3.3655
-3.3606 -3.3561 -3.3398 -3.3372 -3.3279 -3.3107 -3.3024 -3.2887
-3.2601 -3.2498 -3.2426 -3.2375 -3.2270 -3.2203 -3.2191 -3.2007
-3.1934 -3.1865 -3.1773 -3.1692 -3.1672 -3.1584 -3.1494 -3.1356
-3.1182 -3.1126 -3.1102 -3.0931 -3.0792 -3.0746 -3.0666 -3.0624
-3.0496 -3.0372 -3.0291 -3.0156 -3.0083 -2.9925 -2.9762 -2.9691
-2.9584 -2.9206 -2.9035 -2.8841 -2.8778 -2.8646 -2.8539 -2.8406
-2.8325 -2.8279 -2.8184 -2.8136 -2.8057 -2.7911 -2.7889 -2.7840
-2.7759 -2.7674 -2.7523 -2.7402 -2.7259 -2.6871 -2.6691 -2.6589
-2.6329 -2.6115 -2.6066 -2.5956 -2.5605 -2.5424 -2.5149 -2.4680
-2.4631 -2.4406 -2.2993 -2.0048
highest occupied level (ev): -2.0048
! total energy = -4295.36985410 Ry
estimated scf accuracy < 2.4E-12 Ry
convergence has been achieved in 15 iterations
charge density from previous step
total cpu time spent up to now is 8615.4 secs
Self-consistent Calculation
iteration # 1 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-07, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.13E-09, avg # of iterations = 2.0
total cpu time spent up to now is 8643.0 secs
total energy = -4295.37014649 Ry
estimated scf accuracy < 0.00006674 Ry
iteration # 2 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.67E-09, avg # of iterations = 2.0
total cpu time spent up to now is 8658.8 secs
total energy = -4295.37016065 Ry
estimated scf accuracy < 0.00000855 Ry
iteration # 3 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.55E-10, avg # of iterations = 3.0
total cpu time spent up to now is 8675.4 secs
total energy = -4295.37016265 Ry
estimated scf accuracy < 0.00000127 Ry
iteration # 4 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.27E-10, avg # of iterations = 3.0
total cpu time spent up to now is 8690.6 secs
total energy = -4295.37016289 Ry
estimated scf accuracy < 0.00000005 Ry
iteration # 5 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.42E-12, avg # of iterations = 4.0
total cpu time spent up to now is 8707.3 secs
total energy = -4295.37016290 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 6 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.75E-12, avg # of iterations = 4.0
total cpu time spent up to now is 8721.4 secs
total energy = -4295.37016290 Ry
estimated scf accuracy < 2.1E-09 Ry
iteration # 7 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.12E-13, avg # of iterations = 4.0
total cpu time spent up to now is 8737.9 secs
total energy = -4295.37016290 Ry
estimated scf accuracy < 3.1E-10 Ry
iteration # 8 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 3.0
total cpu time spent up to now is 8750.4 secs
total energy = -4295.37016290 Ry
estimated scf accuracy < 4.6E-11 Ry
iteration # 9 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 8761.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 (124544 PWs) bands (ev):
-22.6191 -22.4705 -22.3448 -22.1927 -22.1772 -22.1470 -22.1046 -22.0023
-21.9667 -21.9408 -21.8960 -21.8752 -21.8013 -21.7525 -21.7097 -21.6688
-21.6527 -21.6126 -21.6101 -21.5424 -21.5145 -21.4963 -21.4882 -21.4729
-21.4536 -21.4364 -21.4285 -21.4106 -21.3897 -21.3521 -21.3484 -21.3245
-21.2958 -21.2886 -21.2587 -21.2519 -21.2421 -21.2358 -21.2229 -21.1926
-21.1909 -21.1754 -21.1665 -21.1533 -21.1483 -21.1342 -21.1143 -21.1096
-21.0979 -21.0876 -21.0702 -21.0437 -21.0389 -21.0274 -21.0150 -21.0133
-21.0126 -21.0041 -20.9896 -20.9542 -20.9320 -20.9149 -20.8998 -20.8873
-20.8830 -20.8775 -20.8672 -20.8513 -20.8325 -20.8212 -20.8166 -20.8062
-20.7852 -20.7729 -20.7615 -20.7520 -20.7446 -20.7084 -20.7019 -20.6954
-20.6713 -20.6653 -20.6613 -20.6434 -20.6378 -20.6198 -20.6148 -20.6014
-20.5861 -20.5756 -20.5658 -20.5521 -20.5346 -20.5123 -20.5014 -20.4869
-20.4591 -20.4567 -20.4254 -20.4222 -20.4011 -20.3777 -20.3633 -20.3277
-20.3077 -20.3013 -20.2966 -20.2822 -20.2715 -20.2611 -20.2301 -20.2106
-20.1775 -20.1368 -20.1275 -20.1198 -20.1195 -20.0202 -19.9680 -19.9634
-19.9432 -19.9360 -19.9236 -19.8183 -19.5600 -10.6110 -10.4025 -10.3444
-10.3137 -10.2643 -10.1220 -10.0758 -10.0353 -10.0151 -9.9099 -9.8297
-9.8203 -9.8146 -9.7457 -9.7286 -9.7071 -9.5944 -9.5873 -9.5585
-9.5380 -9.5079 -9.4749 -9.4619 -9.4548 -9.4501 -9.4467 -9.4406
-9.4168 -9.3976 -9.3906 -9.3547 -9.3060 -9.3031 -9.2906 -9.2863
-9.2804 -9.2631 -9.2484 -9.2408 -9.2251 -9.1943 -9.1763 -9.1755
-9.1607 -9.1499 -9.1428 -9.1074 -9.0925 -9.0896 -9.0658 -9.0566
-9.0370 -9.0208 -8.9957 -8.9813 -8.9758 -8.9623 -8.9582 -8.9480
-8.9382 -8.9217 -8.9147 -8.9073 -8.9015 -8.8820 -8.8750 -8.8622
-8.8553 -8.8507 -8.8374 -8.8207 -8.8002 -8.7836 -8.7821 -8.7473
-8.7110 -8.7070 -8.6911 -8.6874 -8.6665 -8.6452 -8.6329 -8.6169
-8.6073 -8.5857 -8.5759 -8.5434 -8.5343 -8.5080 -8.4973 -8.4735
-8.4504 -8.4375 -8.4111 -8.3870 -8.3699 -8.3515 -8.3236 -8.3141
-8.3063 -8.3021 -8.2889 -8.2752 -8.2540 -8.2456 -8.2350 -8.2276
-8.2048 -8.1892 -8.1744 -8.1646 -8.1495 -8.1385 -8.1053 -8.0976
-8.0440 -8.0351 -8.0301 -7.9944 -7.9191 -7.9131 -7.8546 -7.7772
-7.7541 -7.4863 -7.2968 -7.0297 -7.0063 -7.0004 -6.8472 -6.7770
-6.7209 -6.6487 -6.6184 -6.5640 -6.5534 -6.5050 -6.5000 -6.4728
-6.4251 -6.3819 -6.3287 -6.3191 -6.3079 -6.2513 -6.2276 -6.2061
-6.1923 -6.1782 -6.1585 -6.1424 -6.1175 -6.0877 -6.0759 -6.0542
-6.0435 -6.0109 -5.9867 -5.9457 -5.9361 -5.9270 -5.9110 -5.8994
-5.8701 -5.8619 -5.8423 -5.8220 -5.8106 -5.7984 -5.7844 -5.7616
-5.7539 -5.7156 -5.6988 -5.6898 -5.6770 -5.6622 -5.6366 -5.6034
-5.5923 -5.5810 -5.5630 -5.5518 -5.5291 -5.5055 -5.4903 -5.4668
-5.4412 -5.4154 -5.4072 -5.3699 -5.3496 -5.3405 -5.3226 -5.2959
-5.2813 -5.2428 -5.2185 -5.1963 -5.1566 -5.1424 -5.1331 -5.1239
-5.1148 -5.0914 -5.0604 -5.0396 -5.0267 -5.0111 -4.9935 -4.9815
-4.9647 -4.9502 -4.9434 -4.9229 -4.8971 -4.8715 -4.8496 -4.8410
-4.8211 -4.7932 -4.7878 -4.7688 -4.7651 -4.7192 -4.7133 -4.6926
-4.6729 -4.6564 -4.6426 -4.6167 -4.5675 -4.5527 -4.5374 -4.5350
-4.5075 -4.4451 -4.4320 -4.4148 -4.4032 -4.3999 -4.3826 -4.3523
-4.3457 -4.3304 -4.3013 -4.2705 -4.2639 -4.2438 -4.2164 -4.1980
-4.1173 -4.1155 -4.1053 -4.0983 -4.0643 -3.9998 -3.9719 -3.9387
-3.9258 -3.9112 -3.8787 -3.8603 -3.8579 -3.8450 -3.8101 -3.7997
-3.7460 -3.6980 -3.6835 -3.6699 -3.6443 -3.6280 -3.6241 -3.6142
-3.5790 -3.5619 -3.5486 -3.5395 -3.5382 -3.5301 -3.5068 -3.4989
-3.4868 -3.4778 -3.4713 -3.4637 -3.4535 -3.4423 -3.4374 -3.4250
-3.4205 -3.4182 -3.3995 -3.3957 -3.3933 -3.3847 -3.3715 -3.3654
-3.3604 -3.3557 -3.3397 -3.3371 -3.3277 -3.3108 -3.3021 -3.2887
-3.2600 -3.2500 -3.2428 -3.2374 -3.2272 -3.2206 -3.2195 -3.2004
-3.1933 -3.1862 -3.1772 -3.1690 -3.1670 -3.1583 -3.1492 -3.1351
-3.1183 -3.1127 -3.1103 -3.0929 -3.0790 -3.0749 -3.0668 -3.0623
-3.0495 -3.0369 -3.0288 -3.0151 -3.0083 -2.9929 -2.9763 -2.9691
-2.9584 -2.9207 -2.9035 -2.8841 -2.8780 -2.8646 -2.8538 -2.8407
-2.8324 -2.8272 -2.8180 -2.8136 -2.8055 -2.7909 -2.7885 -2.7840
-2.7758 -2.7672 -2.7520 -2.7401 -2.7257 -2.6872 -2.6689 -2.6591
-2.6328 -2.6122 -2.6061 -2.5948 -2.5605 -2.5425 -2.5151 -2.4682
-2.4630 -2.4406 -2.2998 -2.0047
highest occupied level (ev): -2.0047
! total energy = -4295.37016290 Ry
estimated scf accuracy < 3.3E-12 Ry
convergence has been achieved in 9 iterations
ROUTINE_ZERO BEGINNING
check_charge 500.000000000000
zero_current : 138.01s CPU 139.61s WALL ( 9 calls)
ZERO CURRENT CALCULATED
routine_zero : 138.01s CPU 139.61s WALL ( 9 calls)
calcolo_i : 100.96s CPU 109.93s WALL ( 9 calls)
IONIC CURRENT CALCULATED
charge density from previous step
total cpu time spent up to now is 8789.6 secs
Self-consistent Calculation
iteration # 1 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-07, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.13E-09, avg # of iterations = 2.0
total cpu time spent up to now is 8817.2 secs
total energy = -4295.37043762 Ry
estimated scf accuracy < 0.00006673 Ry
iteration # 2 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.67E-09, avg # of iterations = 2.0
total cpu time spent up to now is 8832.9 secs
total energy = -4295.37045178 Ry
estimated scf accuracy < 0.00000854 Ry
iteration # 3 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.54E-10, avg # of iterations = 3.0
total cpu time spent up to now is 8849.3 secs
total energy = -4295.37045378 Ry
estimated scf accuracy < 0.00000127 Ry
iteration # 4 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.27E-10, avg # of iterations = 3.0
total cpu time spent up to now is 8864.3 secs
total energy = -4295.37045402 Ry
estimated scf accuracy < 0.00000005 Ry
iteration # 5 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.41E-12, avg # of iterations = 4.0
total cpu time spent up to now is 8880.7 secs
total energy = -4295.37045402 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 6 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.75E-12, avg # of iterations = 4.0
total cpu time spent up to now is 8894.8 secs
total energy = -4295.37045403 Ry
estimated scf accuracy < 2.1E-09 Ry
iteration # 7 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.11E-13, avg # of iterations = 4.0
total cpu time spent up to now is 8911.0 secs
total energy = -4295.37045403 Ry
estimated scf accuracy < 3.0E-10 Ry
iteration # 8 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 3.0
total cpu time spent up to now is 8923.4 secs
total energy = -4295.37045403 Ry
estimated scf accuracy < 4.6E-11 Ry
iteration # 9 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 8934.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 (124544 PWs) bands (ev):
-22.6196 -22.4712 -22.3460 -22.1932 -22.1780 -22.1471 -22.1049 -22.0023
-21.9669 -21.9407 -21.8958 -21.8743 -21.8019 -21.7522 -21.7103 -21.6684
-21.6543 -21.6125 -21.6095 -21.5420 -21.5138 -21.4954 -21.4882 -21.4718
-21.4539 -21.4368 -21.4290 -21.4111 -21.3902 -21.3517 -21.3477 -21.3240
-21.2959 -21.2882 -21.2585 -21.2518 -21.2417 -21.2352 -21.2228 -21.1927
-21.1910 -21.1755 -21.1667 -21.1537 -21.1487 -21.1349 -21.1148 -21.1112
-21.0979 -21.0884 -21.0706 -21.0435 -21.0386 -21.0272 -21.0143 -21.0132
-21.0125 -21.0041 -20.9895 -20.9541 -20.9317 -20.9144 -20.8997 -20.8875
-20.8831 -20.8779 -20.8670 -20.8512 -20.8325 -20.8216 -20.8163 -20.8064
-20.7856 -20.7727 -20.7614 -20.7513 -20.7433 -20.7083 -20.7025 -20.6957
-20.6712 -20.6654 -20.6611 -20.6434 -20.6376 -20.6194 -20.6144 -20.6011
-20.5857 -20.5755 -20.5655 -20.5524 -20.5352 -20.5117 -20.5011 -20.4873
-20.4589 -20.4562 -20.4247 -20.4206 -20.4024 -20.3755 -20.3643 -20.3273
-20.3070 -20.3007 -20.2971 -20.2823 -20.2714 -20.2612 -20.2295 -20.2109
-20.1752 -20.1351 -20.1296 -20.1214 -20.1191 -20.0195 -19.9683 -19.9648
-19.9447 -19.9345 -19.9227 -19.8171 -19.5616 -10.6089 -10.4018 -10.3455
-10.3133 -10.2628 -10.1213 -10.0751 -10.0356 -10.0157 -9.9099 -9.8303
-9.8209 -9.8145 -9.7463 -9.7295 -9.7075 -9.5945 -9.5880 -9.5585
-9.5380 -9.5091 -9.4749 -9.4620 -9.4543 -9.4506 -9.4467 -9.4403
-9.4169 -9.3978 -9.3915 -9.3548 -9.3056 -9.3031 -9.2903 -9.2852
-9.2804 -9.2621 -9.2490 -9.2411 -9.2255 -9.1945 -9.1766 -9.1761
-9.1604 -9.1495 -9.1428 -9.1072 -9.0921 -9.0898 -9.0657 -9.0555
-9.0381 -9.0207 -8.9958 -8.9825 -8.9755 -8.9628 -8.9582 -8.9477
-8.9386 -8.9219 -8.9150 -8.9075 -8.9018 -8.8821 -8.8755 -8.8623
-8.8554 -8.8504 -8.8378 -8.8205 -8.7987 -8.7821 -8.7810 -8.7467
-8.7111 -8.7066 -8.6910 -8.6874 -8.6661 -8.6455 -8.6320 -8.6164
-8.6073 -8.5838 -8.5755 -8.5440 -8.5345 -8.5088 -8.4968 -8.4742
-8.4493 -8.4379 -8.4113 -8.3866 -8.3697 -8.3506 -8.3234 -8.3145
-8.3073 -8.3020 -8.2888 -8.2751 -8.2543 -8.2458 -8.2353 -8.2283
-8.2050 -8.1894 -8.1752 -8.1647 -8.1498 -8.1393 -8.1053 -8.0984
-8.0433 -8.0348 -8.0294 -7.9952 -7.9193 -7.9138 -7.8543 -7.7768
-7.7532 -7.4877 -7.2975 -7.0298 -7.0066 -7.0006 -6.8471 -6.7773
-6.7208 -6.6497 -6.6193 -6.5645 -6.5532 -6.5049 -6.4996 -6.4730
-6.4249 -6.3822 -6.3284 -6.3192 -6.3076 -6.2509 -6.2276 -6.2062
-6.1922 -6.1784 -6.1585 -6.1421 -6.1177 -6.0878 -6.0759 -6.0543
-6.0436 -6.0112 -5.9866 -5.9456 -5.9363 -5.9270 -5.9109 -5.8992
-5.8703 -5.8620 -5.8422 -5.8222 -5.8106 -5.7986 -5.7845 -5.7617
-5.7539 -5.7157 -5.6991 -5.6898 -5.6769 -5.6623 -5.6365 -5.6035
-5.5922 -5.5811 -5.5631 -5.5523 -5.5288 -5.5055 -5.4904 -5.4668
-5.4412 -5.4154 -5.4070 -5.3698 -5.3496 -5.3406 -5.3225 -5.2953
-5.2812 -5.2429 -5.2185 -5.1963 -5.1565 -5.1424 -5.1333 -5.1241
-5.1148 -5.0913 -5.0600 -5.0395 -5.0266 -5.0108 -4.9934 -4.9814
-4.9645 -4.9501 -4.9435 -4.9228 -4.8968 -4.8712 -4.8495 -4.8408
-4.8211 -4.7930 -4.7879 -4.7686 -4.7648 -4.7193 -4.7131 -4.6929
-4.6730 -4.6564 -4.6425 -4.6169 -4.5675 -4.5527 -4.5375 -4.5349
-4.5074 -4.4451 -4.4324 -4.4149 -4.4030 -4.4000 -4.3826 -4.3525
-4.3458 -4.3306 -4.3010 -4.2708 -4.2642 -4.2440 -4.2161 -4.1978
-4.1172 -4.1152 -4.1056 -4.0984 -4.0644 -3.9997 -3.9718 -3.9390
-3.9258 -3.9111 -3.8789 -3.8603 -3.8578 -3.8450 -3.8098 -3.7996
-3.7461 -3.6978 -3.6834 -3.6697 -3.6447 -3.6278 -3.6239 -3.6141
-3.5791 -3.5620 -3.5487 -3.5396 -3.5383 -3.5300 -3.5071 -3.4986
-3.4870 -3.4775 -3.4709 -3.4637 -3.4534 -3.4422 -3.4373 -3.4249
-3.4205 -3.4183 -3.3994 -3.3954 -3.3932 -3.3849 -3.3714 -3.3653
-3.3602 -3.3553 -3.3397 -3.3370 -3.3275 -3.3109 -3.3017 -3.2887
-3.2600 -3.2502 -3.2430 -3.2373 -3.2273 -3.2210 -3.2198 -3.2000
-3.1932 -3.1859 -3.1772 -3.1688 -3.1668 -3.1583 -3.1491 -3.1345
-3.1184 -3.1127 -3.1105 -3.0927 -3.0789 -3.0752 -3.0670 -3.0621
-3.0494 -3.0366 -3.0285 -3.0147 -3.0083 -2.9932 -2.9764 -2.9690
-2.9584 -2.9208 -2.9035 -2.8840 -2.8782 -2.8647 -2.8538 -2.8407
-2.8323 -2.8264 -2.8176 -2.8136 -2.8054 -2.7908 -2.7881 -2.7839
-2.7758 -2.7670 -2.7516 -2.7399 -2.7255 -2.6872 -2.6687 -2.6592
-2.6328 -2.6129 -2.6055 -2.5941 -2.5604 -2.5426 -2.5152 -2.4685
-2.4629 -2.4405 -2.3003 -2.0047
highest occupied level (ev): -2.0047
! total energy = -4295.37045403 Ry
estimated scf accuracy < 3.2E-12 Ry
convergence has been achieved in 9 iterations
charge density from previous step
BEGIN: HARTREE & KOHN
check_charge 500.000000000000
check_charge 500.000000000000
check_charge 500.000000000000
hartree_curr : 50.35s CPU 53.27s WALL ( 9 calls)
HARTREE CURRENT CALCULATED
xc_current : 0.56s CPU 0.57s WALL ( 9 calls)
X-C CURRENT CALCULATED
charge density from previous step
project : 3672.43s CPU 3908.96s WALL ( 25 calls)
kohn-first : 4.92s CPU 4.96s WALL ( 25 calls)
kohn-second : 4.90s CPU 4.93s WALL ( 25 calls)
KOHN POLARIZATION 1 COMPLETED
project : 3819.30s CPU 4065.13s WALL ( 26 calls)
kohn-first : 5.12s CPU 5.15s WALL ( 26 calls)
kohn-second : 5.10s CPU 5.13s WALL ( 26 calls)
KOHN POLARIZATION 2 COMPLETED
project : 3965.44s CPU 4222.46s WALL ( 27 calls)
kohn-first : 5.32s CPU 5.35s WALL ( 27 calls)
kohn-second : 5.30s CPU 5.33s WALL ( 27 calls)
KOHN POLARIZATION 3 COMPLETED
kohn_current : 4148.21s CPU 4408.31s WALL ( 9 calls)
KOHN CURRENT CALCULATED
total energy current: 0.881096960965E-02 0.941962715571E-02 0.367823210042E-01
center of mass velocity of type 1: 0.225082852250E-19 -0.166095622005E-18 -0.650023754342E-19
center of mass velocity of type 2: -0.236725068746E-19 0.640321907263E-19 0.853762543017E-20
STEP 953296 92.0938080200000
charge density from previous step
total cpu time spent up to now is 9434.3 secs
Self-consistent Calculation
iteration # 1 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-03, avg # of iterations = 4.0
total cpu time spent up to now is 9456.6 secs
total energy = -4292.57602064 Ry
estimated scf accuracy < 11.27002030 Ry
iteration # 2 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.13E-03, avg # of iterations = 2.0
total cpu time spent up to now is 9472.3 secs
total energy = -4294.98132078 Ry
estimated scf accuracy < 1.17460713 Ry
iteration # 3 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.17E-04, avg # of iterations = 3.0
total cpu time spent up to now is 9488.6 secs
total energy = -4295.25141781 Ry
estimated scf accuracy < 0.18064540 Ry
iteration # 4 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.81E-05, avg # of iterations = 3.0
total cpu time spent up to now is 9503.9 secs
total energy = -4295.28694032 Ry
estimated scf accuracy < 0.00680478 Ry
iteration # 5 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.80E-07, avg # of iterations = 4.0
total cpu time spent up to now is 9520.3 secs
total energy = -4295.28785216 Ry
estimated scf accuracy < 0.00165882 Ry
iteration # 6 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.66E-07, avg # of iterations = 4.0
total cpu time spent up to now is 9536.7 secs
total energy = -4295.28817760 Ry
estimated scf accuracy < 0.00016828 Ry
iteration # 7 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.68E-08, avg # of iterations = 4.0
total cpu time spent up to now is 9552.1 secs
total energy = -4295.28821293 Ry
estimated scf accuracy < 0.00001343 Ry
iteration # 8 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.34E-09, avg # of iterations = 4.0
total cpu time spent up to now is 9568.9 secs
total energy = -4295.28821567 Ry
estimated scf accuracy < 0.00000389 Ry
iteration # 9 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.89E-10, avg # of iterations = 4.0
total cpu time spent up to now is 9584.0 secs
total energy = -4295.28821633 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 10 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.54E-11, avg # of iterations = 4.0
total cpu time spent up to now is 9601.6 secs
total energy = -4295.28821638 Ry
estimated scf accuracy < 0.00000005 Ry
iteration # 11 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.55E-12, avg # of iterations = 4.0
total cpu time spent up to now is 9617.0 secs
total energy = -4295.28821638 Ry
estimated scf accuracy < 5.9E-09 Ry
iteration # 12 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.92E-13, avg # of iterations = 4.0
total cpu time spent up to now is 9633.9 secs
total energy = -4295.28821638 Ry
estimated scf accuracy < 7.2E-10 Ry
iteration # 13 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 3.0
total cpu time spent up to now is 9648.8 secs
total energy = -4295.28821638 Ry
estimated scf accuracy < 8.9E-11 Ry
iteration # 14 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 2.0
total cpu time spent up to now is 9660.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 (124544 PWs) bands (ev):
-22.6175 -22.3684 -22.3333 -22.2778 -22.2430 -22.2198 -22.1886 -22.1678
-22.0954 -22.0065 -21.9580 -21.9426 -21.9216 -21.8078 -21.7533 -21.7197
-21.6431 -21.5735 -21.5561 -21.5440 -21.5387 -21.5348 -21.4949 -21.4876
-21.4795 -21.4683 -21.4621 -21.4331 -21.4172 -21.4045 -21.4029 -21.3927
-21.3679 -21.3329 -21.3252 -21.2952 -21.2926 -21.2690 -21.2593 -21.2524
-21.2351 -21.2193 -21.2094 -21.2063 -21.1938 -21.1778 -21.1590 -21.1195
-21.0960 -21.0906 -21.0774 -21.0710 -21.0669 -21.0621 -21.0291 -21.0187
-21.0064 -20.9922 -20.9778 -20.9291 -20.9122 -20.9084 -20.8981 -20.8882
-20.8824 -20.8467 -20.8389 -20.8113 -20.8055 -20.7981 -20.7918 -20.7871
-20.7744 -20.7703 -20.7561 -20.7508 -20.7269 -20.7125 -20.7090 -20.7028
-20.6868 -20.6767 -20.6713 -20.6309 -20.6283 -20.6253 -20.6140 -20.5838
-20.5706 -20.5554 -20.5420 -20.5244 -20.5139 -20.4931 -20.4915 -20.4835
-20.4728 -20.4617 -20.4549 -20.4474 -20.4240 -20.3859 -20.3309 -20.3267
-20.3103 -20.2814 -20.2809 -20.2550 -20.2431 -20.2173 -20.2095 -20.1343
-20.1161 -20.1006 -20.0425 -19.8977 -19.8349 -19.8335 -19.8161 -19.7789
-19.7105 -19.6869 -19.5907 -19.4768 -19.4167 -10.4051 -10.2879 -10.2511
-10.0563 -9.9841 -9.9710 -9.9041 -9.8931 -9.8688 -9.8392 -9.8126
-9.8007 -9.7099 -9.6476 -9.6378 -9.6210 -9.6042 -9.5898 -9.5850
-9.5463 -9.5367 -9.5012 -9.4900 -9.4868 -9.4823 -9.4726 -9.4294
-9.3911 -9.3847 -9.3826 -9.3663 -9.3500 -9.3059 -9.2974 -9.2783
-9.2539 -9.2432 -9.2299 -9.2217 -9.2121 -9.1838 -9.1739 -9.1660
-9.1590 -9.1518 -9.1483 -9.1265 -9.1205 -9.1096 -9.0913 -9.0793
-9.0757 -9.0604 -9.0498 -9.0435 -9.0223 -9.0059 -8.9929 -8.9850
-8.9720 -8.9568 -8.9543 -8.9379 -8.9263 -8.9084 -8.8661 -8.8590
-8.8538 -8.8296 -8.8206 -8.8121 -8.7944 -8.7903 -8.7707 -8.7566
-8.7519 -8.7211 -8.7170 -8.6819 -8.6650 -8.6425 -8.6336 -8.6216
-8.6103 -8.5860 -8.5828 -8.5776 -8.5723 -8.5473 -8.5269 -8.5225
-8.5113 -8.5090 -8.4873 -8.4845 -8.4740 -8.4422 -8.3938 -8.3835
-8.3533 -8.3464 -8.3317 -8.3276 -8.2850 -8.2736 -8.2532 -8.2348
-8.1875 -8.1454 -8.1223 -8.1007 -8.0719 -8.0648 -8.0469 -8.0272
-7.9884 -7.9763 -7.9270 -7.9216 -7.9011 -7.8891 -7.8773 -7.8758
-7.8466 -7.5024 -7.1472 -7.0519 -7.0227 -7.0101 -6.9573 -6.8822
-6.8713 -6.7712 -6.7063 -6.6554 -6.6142 -6.6070 -6.5717 -6.5518
-6.4898 -6.4285 -6.4096 -6.3597 -6.3363 -6.2841 -6.2749 -6.2551
-6.2232 -6.2184 -6.1990 -6.1880 -6.1824 -6.1519 -6.1494 -6.1340
-6.0859 -6.0617 -6.0420 -6.0018 -5.9976 -5.9937 -5.9716 -5.9263
-5.9204 -5.9032 -5.8986 -5.8675 -5.8586 -5.8344 -5.8150 -5.8063
-5.7850 -5.7542 -5.7373 -5.7201 -5.6998 -5.6969 -5.6632 -5.6347
-5.6136 -5.5869 -5.5640 -5.5385 -5.5137 -5.4986 -5.4744 -5.4487
-5.4325 -5.4204 -5.3960 -5.3915 -5.3809 -5.3444 -5.3331 -5.3094
-5.2739 -5.2650 -5.2308 -5.2114 -5.1994 -5.1839 -5.1616 -5.1367
-5.1289 -5.0819 -5.0450 -5.0325 -5.0162 -5.0011 -4.9771 -4.9571
-4.9494 -4.9300 -4.9077 -4.9029 -4.8614 -4.8506 -4.8272 -4.8157
-4.7959 -4.7711 -4.7675 -4.7327 -4.7121 -4.7000 -4.6759 -4.6592
-4.6457 -4.6379 -4.6250 -4.6108 -4.5623 -4.5236 -4.5121 -4.4753
-4.4687 -4.4396 -4.4063 -4.3916 -4.3778 -4.3652 -4.3620 -4.3455
-4.3351 -4.3242 -4.2794 -4.2632 -4.2459 -4.1859 -4.1719 -4.1571
-4.1026 -4.0986 -4.0886 -4.0409 -4.0309 -4.0154 -3.9800 -3.9547
-3.9040 -3.8871 -3.8612 -3.8208 -3.7867 -3.7790 -3.7770 -3.7585
-3.7098 -3.7007 -3.6894 -3.6759 -3.6593 -3.6451 -3.6355 -3.6160
-3.6121 -3.5949 -3.5599 -3.5521 -3.5487 -3.5456 -3.5339 -3.5191
-3.5064 -3.5034 -3.4891 -3.4742 -3.4693 -3.4651 -3.4502 -3.4375
-3.4234 -3.4116 -3.4057 -3.3902 -3.3829 -3.3717 -3.3616 -3.3502
-3.3409 -3.3271 -3.3193 -3.3031 -3.2957 -3.2761 -3.2725 -3.2678
-3.2580 -3.2465 -3.2412 -3.2300 -3.2250 -3.2075 -3.1975 -3.1930
-3.1796 -3.1736 -3.1550 -3.1514 -3.1482 -3.1404 -3.1242 -3.1111
-3.1075 -3.1033 -3.0945 -3.0691 -3.0427 -3.0354 -3.0266 -3.0196
-3.0100 -2.9967 -2.9855 -2.9720 -2.9604 -2.9435 -2.9425 -2.9400
-2.9277 -2.9140 -2.8999 -2.8809 -2.8768 -2.8584 -2.8439 -2.8299
-2.8096 -2.7910 -2.7746 -2.7574 -2.7525 -2.7478 -2.7280 -2.7273
-2.7117 -2.6861 -2.6804 -2.6734 -2.6691 -2.6428 -2.6160 -2.5913
-2.5765 -2.5659 -2.5633 -2.5497 -2.5169 -2.4395 -2.4049 -2.3543
-2.3474 -2.3451 -2.2009 -1.9578
highest occupied level (ev): -1.9578
! total energy = -4295.28821638 Ry
estimated scf accuracy < 7.2E-12 Ry
convergence has been achieved in 14 iterations
charge density from previous step
total cpu time spent up to now is 9661.2 secs
Self-consistent Calculation
iteration # 1 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-07, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.98E-09, avg # of iterations = 2.0
total cpu time spent up to now is 9688.7 secs
total energy = -4295.28776701 Ry
estimated scf accuracy < 0.00006501 Ry
iteration # 2 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.50E-09, avg # of iterations = 2.0
total cpu time spent up to now is 9704.3 secs
total energy = -4295.28778074 Ry
estimated scf accuracy < 0.00000680 Ry
iteration # 3 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.80E-10, avg # of iterations = 3.0
total cpu time spent up to now is 9721.0 secs
total energy = -4295.28778232 Ry
estimated scf accuracy < 0.00000103 Ry
iteration # 4 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.03E-10, avg # of iterations = 3.0
total cpu time spent up to now is 9736.6 secs
total energy = -4295.28778251 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 5 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.46E-12, avg # of iterations = 3.0
total cpu time spent up to now is 9752.6 secs
total energy = -4295.28778252 Ry
estimated scf accuracy < 7.1E-09 Ry
iteration # 6 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.09E-13, avg # of iterations = 3.0
total cpu time spent up to now is 9768.8 secs
total energy = -4295.28778252 Ry
estimated scf accuracy < 7.7E-10 Ry
iteration # 7 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 3.0
total cpu time spent up to now is 9783.6 secs
total energy = -4295.28778252 Ry
estimated scf accuracy < 4.5E-11 Ry
iteration # 8 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 2.0
total cpu time spent up to now is 9795.4 secs
total energy = -4295.28778252 Ry
estimated scf accuracy < 1.1E-11 Ry
iteration # 9 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 9806.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 (124544 PWs) bands (ev):
-22.6155 -22.3683 -22.3323 -22.2781 -22.2432 -22.2222 -22.1872 -22.1692
-22.0944 -22.0063 -21.9582 -21.9427 -21.9212 -21.8064 -21.7525 -21.7199
-21.6428 -21.5738 -21.5562 -21.5437 -21.5385 -21.5339 -21.4956 -21.4877
-21.4803 -21.4691 -21.4631 -21.4336 -21.4177 -21.4045 -21.4035 -21.3932
-21.3690 -21.3339 -21.3254 -21.2950 -21.2925 -21.2690 -21.2590 -21.2527
-21.2349 -21.2192 -21.2091 -21.2069 -21.1934 -21.1776 -21.1593 -21.1193
-21.0957 -21.0911 -21.0772 -21.0709 -21.0667 -21.0620 -21.0295 -21.0175
-21.0067 -20.9934 -20.9780 -20.9286 -20.9119 -20.9079 -20.8977 -20.8873
-20.8820 -20.8465 -20.8391 -20.8112 -20.8052 -20.7981 -20.7919 -20.7875
-20.7742 -20.7700 -20.7554 -20.7502 -20.7270 -20.7126 -20.7097 -20.7032
-20.6871 -20.6763 -20.6711 -20.6310 -20.6276 -20.6249 -20.6136 -20.5835
-20.5706 -20.5554 -20.5413 -20.5242 -20.5130 -20.4926 -20.4915 -20.4832
-20.4725 -20.4619 -20.4547 -20.4471 -20.4240 -20.3862 -20.3310 -20.3273
-20.3082 -20.2827 -20.2802 -20.2545 -20.2450 -20.2178 -20.2090 -20.1346
-20.1165 -20.1020 -20.0436 -19.8978 -19.8352 -19.8335 -19.8164 -19.7784
-19.7108 -19.6868 -19.5908 -19.4757 -19.4168 -10.4065 -10.2890 -10.2506
-10.0560 -9.9839 -9.9713 -9.9038 -9.8918 -9.8699 -9.8391 -9.8121
-9.7999 -9.7097 -9.6470 -9.6375 -9.6214 -9.6031 -9.5896 -9.5846
-9.5458 -9.5380 -9.4999 -9.4910 -9.4870 -9.4815 -9.4725 -9.4289
-9.3908 -9.3840 -9.3818 -9.3662 -9.3501 -9.3061 -9.2967 -9.2778
-9.2539 -9.2431 -9.2300 -9.2216 -9.2116 -9.1842 -9.1738 -9.1659
-9.1587 -9.1518 -9.1475 -9.1266 -9.1206 -9.1083 -9.0911 -9.0789
-9.0752 -9.0601 -9.0497 -9.0432 -9.0224 -9.0064 -8.9937 -8.9862
-8.9714 -8.9569 -8.9546 -8.9380 -8.9264 -8.9074 -8.8663 -8.8592
-8.8535 -8.8295 -8.8206 -8.8114 -8.7946 -8.7902 -8.7712 -8.7563
-8.7517 -8.7210 -8.7169 -8.6822 -8.6654 -8.6427 -8.6337 -8.6216
-8.6107 -8.5863 -8.5830 -8.5783 -8.5733 -8.5474 -8.5273 -8.5225
-8.5112 -8.5092 -8.4874 -8.4847 -8.4741 -8.4417 -8.3940 -8.3839
-8.3522 -8.3470 -8.3320 -8.3279 -8.2849 -8.2737 -8.2518 -8.2349
-8.1868 -8.1456 -8.1223 -8.0995 -8.0716 -8.0656 -8.0469 -8.0267
-7.9885 -7.9764 -7.9276 -7.9223 -7.9014 -7.8893 -7.8779 -7.8755
-7.8464 -7.5021 -7.1474 -7.0523 -7.0219 -7.0102 -6.9567 -6.8819
-6.8722 -6.7714 -6.7058 -6.6554 -6.6146 -6.6073 -6.5716 -6.5517
-6.4899 -6.4283 -6.4098 -6.3597 -6.3365 -6.2842 -6.2745 -6.2553
-6.2237 -6.2186 -6.1992 -6.1882 -6.1827 -6.1521 -6.1496 -6.1341
-6.0860 -6.0619 -6.0420 -6.0021 -5.9979 -5.9937 -5.9716 -5.9268
-5.9205 -5.9031 -5.8988 -5.8675 -5.8584 -5.8345 -5.8151 -5.8063
-5.7856 -5.7541 -5.7376 -5.7201 -5.6998 -5.6972 -5.6635 -5.6346
-5.6136 -5.5869 -5.5639 -5.5387 -5.5138 -5.4986 -5.4745 -5.4486
-5.4326 -5.4202 -5.3960 -5.3914 -5.3810 -5.3446 -5.3330 -5.3096
-5.2738 -5.2653 -5.2309 -5.2115 -5.1994 -5.1839 -5.1614 -5.1367
-5.1288 -5.0819 -5.0450 -5.0326 -5.0164 -5.0012 -4.9772 -4.9571
-4.9494 -4.9301 -4.9077 -4.9027 -4.8612 -4.8506 -4.8271 -4.8156
-4.7959 -4.7711 -4.7674 -4.7326 -4.7118 -4.7000 -4.6759 -4.6590
-4.6456 -4.6379 -4.6248 -4.6106 -4.5621 -4.5236 -4.5124 -4.4753
-4.4681 -4.4395 -4.4062 -4.3911 -4.3776 -4.3649 -4.3617 -4.3450
-4.3347 -4.3239 -4.2793 -4.2633 -4.2459 -4.1857 -4.1721 -4.1572
-4.1026 -4.0980 -4.0883 -4.0409 -4.0314 -4.0157 -3.9800 -3.9544
-3.9040 -3.8873 -3.8610 -3.8210 -3.7867 -3.7791 -3.7770 -3.7583
-3.7100 -3.7007 -3.6898 -3.6757 -3.6594 -3.6450 -3.6359 -3.6160
-3.6124 -3.5950 -3.5601 -3.5519 -3.5487 -3.5456 -3.5339 -3.5192
-3.5068 -3.5035 -3.4896 -3.4742 -3.4694 -3.4652 -3.4502 -3.4374
-3.4236 -3.4114 -3.4056 -3.3901 -3.3829 -3.3718 -3.3617 -3.3501
-3.3410 -3.3270 -3.3193 -3.3028 -3.2956 -3.2760 -3.2724 -3.2678
-3.2578 -3.2463 -3.2411 -3.2301 -3.2250 -3.2072 -3.1973 -3.1930
-3.1796 -3.1735 -3.1548 -3.1513 -3.1482 -3.1403 -3.1242 -3.1112
-3.1073 -3.1031 -3.0945 -3.0692 -3.0426 -3.0355 -3.0267 -3.0195
-3.0099 -2.9967 -2.9856 -2.9720 -2.9603 -2.9436 -2.9425 -2.9398
-2.9279 -2.9143 -2.9001 -2.8811 -2.8772 -2.8585 -2.8439 -2.8299
-2.8093 -2.7910 -2.7745 -2.7576 -2.7521 -2.7476 -2.7280 -2.7276
-2.7117 -2.6867 -2.6803 -2.6735 -2.6690 -2.6426 -2.6158 -2.5913
-2.5763 -2.5657 -2.5629 -2.5496 -2.5170 -2.4395 -2.4047 -2.3540
-2.3471 -2.3449 -2.2007 -1.9578
highest occupied level (ev): -1.9578
! total energy = -4295.28778252 Ry
estimated scf accuracy < 7.1E-13 Ry
convergence has been achieved in 9 iterations
ROUTINE_ZERO BEGINNING
check_charge 500.000000000000
zero_current : 153.31s CPU 155.08s WALL ( 10 calls)
ZERO CURRENT CALCULATED
routine_zero : 153.31s CPU 155.08s WALL ( 10 calls)
calcolo_i : 112.23s CPU 122.16s WALL ( 10 calls)
IONIC CURRENT CALCULATED
charge density from previous step
total cpu time spent up to now is 9834.6 secs
Self-consistent Calculation
iteration # 1 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-07, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.97E-09, avg # of iterations = 2.0
total cpu time spent up to now is 9862.2 secs
total energy = -4295.28731659 Ry
estimated scf accuracy < 0.00006502 Ry
iteration # 2 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.50E-09, avg # of iterations = 2.0
total cpu time spent up to now is 9877.9 secs
total energy = -4295.28733032 Ry
estimated scf accuracy < 0.00000680 Ry
iteration # 3 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.80E-10, avg # of iterations = 3.0
total cpu time spent up to now is 9894.7 secs
total energy = -4295.28733190 Ry
estimated scf accuracy < 0.00000102 Ry
iteration # 4 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.02E-10, avg # of iterations = 3.0
total cpu time spent up to now is 9910.4 secs
total energy = -4295.28733210 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 5 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.46E-12, avg # of iterations = 3.0
total cpu time spent up to now is 9926.3 secs
total energy = -4295.28733210 Ry
estimated scf accuracy < 7.0E-09 Ry
iteration # 6 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.04E-13, avg # of iterations = 3.0
total cpu time spent up to now is 9942.7 secs
total energy = -4295.28733210 Ry
estimated scf accuracy < 7.6E-10 Ry
iteration # 7 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 3.0
total cpu time spent up to now is 9957.4 secs
total energy = -4295.28733210 Ry
estimated scf accuracy < 4.5E-11 Ry
iteration # 8 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 2.0
total cpu time spent up to now is 9969.2 secs
total energy = -4295.28733210 Ry
estimated scf accuracy < 1.1E-11 Ry
iteration # 9 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 9980.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 (124544 PWs) bands (ev):
-22.6135 -22.3682 -22.3313 -22.2784 -22.2435 -22.2245 -22.1858 -22.1705
-22.0935 -22.0061 -21.9585 -21.9428 -21.9208 -21.8050 -21.7517 -21.7202
-21.6425 -21.5741 -21.5562 -21.5434 -21.5383 -21.5331 -21.4963 -21.4878
-21.4810 -21.4699 -21.4642 -21.4340 -21.4182 -21.4050 -21.4037 -21.3937
-21.3701 -21.3349 -21.3256 -21.2949 -21.2924 -21.2691 -21.2587 -21.2530
-21.2348 -21.2192 -21.2088 -21.2073 -21.1931 -21.1773 -21.1596 -21.1191
-21.0953 -21.0917 -21.0770 -21.0708 -21.0665 -21.0620 -21.0299 -21.0163
-21.0070 -20.9946 -20.9783 -20.9281 -20.9117 -20.9074 -20.8972 -20.8864
-20.8815 -20.8462 -20.8392 -20.8110 -20.8049 -20.7982 -20.7920 -20.7878
-20.7739 -20.7697 -20.7548 -20.7496 -20.7272 -20.7127 -20.7103 -20.7035
-20.6873 -20.6760 -20.6707 -20.6312 -20.6270 -20.6245 -20.6132 -20.5831
-20.5706 -20.5555 -20.5406 -20.5239 -20.5122 -20.4923 -20.4913 -20.4829
-20.4723 -20.4621 -20.4545 -20.4468 -20.4241 -20.3866 -20.3312 -20.3279
-20.3062 -20.2839 -20.2795 -20.2540 -20.2470 -20.2184 -20.2084 -20.1350
-20.1169 -20.1035 -20.0448 -19.8979 -19.8355 -19.8337 -19.8166 -19.7778
-19.7111 -19.6867 -19.5909 -19.4746 -19.4169 -10.4078 -10.2899 -10.2502
-10.0557 -9.9838 -9.9716 -9.9034 -9.8905 -9.8709 -9.8390 -9.8116
-9.7990 -9.7095 -9.6465 -9.6371 -9.6219 -9.6021 -9.5894 -9.5841
-9.5455 -9.5390 -9.4987 -9.4925 -9.4866 -9.4807 -9.4723 -9.4285
-9.3904 -9.3832 -9.3810 -9.3662 -9.3501 -9.3063 -9.2960 -9.2773
-9.2539 -9.2430 -9.2302 -9.2215 -9.2110 -9.1846 -9.1737 -9.1659
-9.1585 -9.1519 -9.1466 -9.1267 -9.1207 -9.1072 -9.0909 -9.0787
-9.0745 -9.0599 -9.0496 -9.0429 -9.0224 -9.0070 -8.9944 -8.9874
-8.9708 -8.9570 -8.9548 -8.9382 -8.9264 -8.9065 -8.8665 -8.8594
-8.8532 -8.8295 -8.8206 -8.8108 -8.7948 -8.7901 -8.7717 -8.7561
-8.7514 -8.7208 -8.7167 -8.6824 -8.6658 -8.6429 -8.6339 -8.6215
-8.6110 -8.5865 -8.5832 -8.5791 -8.5743 -8.5476 -8.5278 -8.5225
-8.5111 -8.5093 -8.4875 -8.4848 -8.4741 -8.4412 -8.3943 -8.3842
-8.3511 -8.3475 -8.3324 -8.3282 -8.2848 -8.2738 -8.2504 -8.2349
-8.1861 -8.1457 -8.1222 -8.0983 -8.0714 -8.0664 -8.0470 -8.0262
-7.9886 -7.9765 -7.9283 -7.9231 -7.9018 -7.8895 -7.8784 -7.8750
-7.8462 -7.5018 -7.1477 -7.0527 -7.0211 -7.0102 -6.9561 -6.8815
-6.8731 -6.7717 -6.7053 -6.6554 -6.6151 -6.6075 -6.5715 -6.5517
-6.4901 -6.4281 -6.4100 -6.3596 -6.3367 -6.2842 -6.2742 -6.2554
-6.2242 -6.2187 -6.1994 -6.1884 -6.1830 -6.1523 -6.1497 -6.1342
-6.0860 -6.0620 -6.0420 -6.0024 -5.9983 -5.9937 -5.9716 -5.9273
-5.9205 -5.9030 -5.8991 -5.8675 -5.8582 -5.8346 -5.8154 -5.8063
-5.7862 -5.7540 -5.7378 -5.7202 -5.6999 -5.6976 -5.6637 -5.6346
-5.6137 -5.5869 -5.5638 -5.5388 -5.5139 -5.4987 -5.4746 -5.4485
-5.4327 -5.4200 -5.3960 -5.3914 -5.3811 -5.3448 -5.3329 -5.3098
-5.2737 -5.2655 -5.2310 -5.2116 -5.1994 -5.1838 -5.1612 -5.1368
-5.1287 -5.0818 -5.0450 -5.0326 -5.0166 -5.0013 -4.9773 -4.9570
-4.9495 -4.9301 -4.9077 -4.9026 -4.8611 -4.8505 -4.8271 -4.8154
-4.7958 -4.7711 -4.7674 -4.7325 -4.7116 -4.6999 -4.6760 -4.6588
-4.6456 -4.6379 -4.6247 -4.6104 -4.5620 -4.5236 -4.5127 -4.4753
-4.4676 -4.4393 -4.4062 -4.3905 -4.3773 -4.3646 -4.3615 -4.3446
-4.3343 -4.3235 -4.2792 -4.2633 -4.2459 -4.1855 -4.1723 -4.1573
-4.1025 -4.0974 -4.0881 -4.0408 -4.0320 -4.0160 -3.9800 -3.9540
-3.9039 -3.8874 -3.8609 -3.8211 -3.7866 -3.7792 -3.7769 -3.7582
-3.7102 -3.7006 -3.6901 -3.6756 -3.6595 -3.6450 -3.6363 -3.6160
-3.6127 -3.5950 -3.5604 -3.5517 -3.5487 -3.5455 -3.5340 -3.5194
-3.5072 -3.5036 -3.4900 -3.4742 -3.4695 -3.4653 -3.4502 -3.4373
-3.4238 -3.4112 -3.4055 -3.3900 -3.3829 -3.3718 -3.3618 -3.3501
-3.3411 -3.3269 -3.3192 -3.3025 -3.2954 -3.2758 -3.2723 -3.2678
-3.2575 -3.2462 -3.2409 -3.2303 -3.2249 -3.2070 -3.1971 -3.1931
-3.1796 -3.1735 -3.1546 -3.1512 -3.1483 -3.1403 -3.1243 -3.1113
-3.1072 -3.1030 -3.0945 -3.0693 -3.0426 -3.0356 -3.0268 -3.0195
-3.0098 -2.9967 -2.9857 -2.9721 -2.9602 -2.9437 -2.9425 -2.9397
-2.9282 -2.9146 -2.9002 -2.8813 -2.8776 -2.8587 -2.8439 -2.8299
-2.8090 -2.7909 -2.7744 -2.7577 -2.7518 -2.7475 -2.7283 -2.7277
-2.7117 -2.6872 -2.6802 -2.6735 -2.6689 -2.6424 -2.6157 -2.5914
-2.5762 -2.5654 -2.5626 -2.5495 -2.5172 -2.4394 -2.4045 -2.3537
-2.3468 -2.3447 -2.2005 -1.9578
highest occupied level (ev): -1.9578
! total energy = -4295.28733210 Ry
estimated scf accuracy < 7.2E-13 Ry
convergence has been achieved in 9 iterations
charge density from previous step
BEGIN: HARTREE & KOHN
check_charge 500.000000000000
check_charge 500.000000000000
check_charge 500.000000000000
hartree_curr : 55.94s CPU 59.21s WALL ( 10 calls)
HARTREE CURRENT CALCULATED
xc_current : 0.62s CPU 0.63s WALL ( 10 calls)
X-C CURRENT CALCULATED
charge density from previous step
project : 4117.13s CPU 4384.93s WALL ( 28 calls)
kohn-first : 5.51s CPU 5.55s WALL ( 28 calls)
kohn-second : 5.49s CPU 5.52s WALL ( 28 calls)
KOHN POLARIZATION 1 COMPLETED
project : 4263.57s CPU 4541.21s WALL ( 29 calls)
kohn-first : 5.71s CPU 5.75s WALL ( 29 calls)
kohn-second : 5.69s CPU 5.72s WALL ( 29 calls)
KOHN POLARIZATION 2 COMPLETED
project : 4412.39s CPU 4699.22s WALL ( 30 calls)
kohn-first : 5.91s CPU 5.94s WALL ( 30 calls)
kohn-second : 5.88s CPU 5.92s WALL ( 30 calls)
KOHN POLARIZATION 3 COMPLETED
kohn_current : 4615.37s CPU 4905.65s WALL ( 10 calls)
KOHN CURRENT CALCULATED
total energy current: 0.728243593222E-02 0.681754854035E-02 0.847300232828E-02
center of mass velocity of type 1: 0.189380054996E-18 -0.242546176993E-18 0.100511135746E-18
center of mass velocity of type 2: 0.349266494870E-20 -0.659725601422E-20 0.205679158090E-19
STEP 953328 92.0969041900000
charge density from previous step
total cpu time spent up to now is 10486.4 secs
Self-consistent Calculation
iteration # 1 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-03, avg # of iterations = 4.0
total cpu time spent up to now is 10508.3 secs
total energy = -4292.58471336 Ry
estimated scf accuracy < 11.50443193 Ry
iteration # 2 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.15E-03, avg # of iterations = 2.0
total cpu time spent up to now is 10523.9 secs
total energy = -4295.07554987 Ry
estimated scf accuracy < 1.10841322 Ry
iteration # 3 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.11E-04, avg # of iterations = 2.0
total cpu time spent up to now is 10539.7 secs
total energy = -4295.32546256 Ry
estimated scf accuracy < 0.16058458 Ry
iteration # 4 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.61E-05, avg # of iterations = 2.0
total cpu time spent up to now is 10554.8 secs
total energy = -4295.35702636 Ry
estimated scf accuracy < 0.00591259 Ry
iteration # 5 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.91E-07, avg # of iterations = 2.0
total cpu time spent up to now is 10570.3 secs
total energy = -4295.35773592 Ry
estimated scf accuracy < 0.00094997 Ry
iteration # 6 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.50E-08, avg # of iterations = 2.0
total cpu time spent up to now is 10586.1 secs
total energy = -4295.35791886 Ry
estimated scf accuracy < 0.00010138 Ry
iteration # 7 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.01E-08, avg # of iterations = 3.0
total cpu time spent up to now is 10601.9 secs
total energy = -4295.35793895 Ry
estimated scf accuracy < 0.00000627 Ry
iteration # 8 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.27E-10, avg # of iterations = 3.0
total cpu time spent up to now is 10618.0 secs
total energy = -4295.35794005 Ry
estimated scf accuracy < 0.00000091 Ry
iteration # 9 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.06E-11, avg # of iterations = 3.0
total cpu time spent up to now is 10634.0 secs
total energy = -4295.35794023 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 10 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.01E-11, avg # of iterations = 4.0
total cpu time spent up to now is 10650.4 secs
total energy = -4295.35794025 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 11 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.17E-12, avg # of iterations = 4.0
total cpu time spent up to now is 10666.8 secs
total energy = -4295.35794025 Ry
estimated scf accuracy < 3.3E-09 Ry
iteration # 12 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.30E-13, avg # of iterations = 4.0
total cpu time spent up to now is 10682.1 secs
total energy = -4295.35794025 Ry
estimated scf accuracy < 1.6E-10 Ry
iteration # 13 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 2.0
total cpu time spent up to now is 10694.1 secs
total energy = -4295.35794025 Ry
estimated scf accuracy < 2.8E-11 Ry
iteration # 14 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 10704.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 (124544 PWs) bands (ev):
-22.0913 -22.0685 -22.0457 -22.0389 -21.9730 -21.9272 -21.8962 -21.8595
-21.7565 -21.7063 -21.6973 -21.6747 -21.6694 -21.6542 -21.6281 -21.6262
-21.6127 -21.5932 -21.5671 -21.5593 -21.5244 -21.5100 -21.5081 -21.4940
-21.4685 -21.4544 -21.4331 -21.4009 -21.3881 -21.3853 -21.3714 -21.3682
-21.3545 -21.3513 -21.3319 -21.3109 -21.2997 -21.2872 -21.2664 -21.2590
-21.2451 -21.2415 -21.2269 -21.2182 -21.2139 -21.1963 -21.1892 -21.1834
-21.1756 -21.1526 -21.1362 -21.1292 -21.1274 -21.1113 -21.1045 -21.0959
-21.0760 -21.0599 -21.0328 -21.0106 -21.0006 -20.9910 -20.9639 -20.9536
-20.9203 -20.9115 -20.9062 -20.8827 -20.8595 -20.8417 -20.8151 -20.8125
-20.7972 -20.7858 -20.7625 -20.7445 -20.7273 -20.7219 -20.7194 -20.7080
-20.6753 -20.6657 -20.6412 -20.6324 -20.6250 -20.6138 -20.6058 -20.5931
-20.5855 -20.5478 -20.5407 -20.5355 -20.5312 -20.5026 -20.4894 -20.4870
-20.4576 -20.4562 -20.4376 -20.4192 -20.3540 -20.3498 -20.3384 -20.3103
-20.2779 -20.2445 -20.2427 -20.2180 -20.1983 -20.1844 -20.1456 -20.1081
-20.0997 -20.0862 -20.0678 -20.0523 -20.0296 -19.9862 -19.9816 -19.9345
-19.8742 -19.8296 -19.8009 -19.6029 -19.5733 -10.0666 -10.0374 -10.0015
-9.9943 -9.9406 -9.8770 -9.8135 -9.8071 -9.7880 -9.7150 -9.6884
-9.6769 -9.6598 -9.6270 -9.6219 -9.5867 -9.5136 -9.4958 -9.4639
-9.4594 -9.4418 -9.4106 -9.4016 -9.3901 -9.3817 -9.3540 -9.3501
-9.3454 -9.3289 -9.3214 -9.3105 -9.3037 -9.2981 -9.2881 -9.2629
-9.2494 -9.2353 -9.2221 -9.2074 -9.2053 -9.1982 -9.1851 -9.1733
-9.1587 -9.1518 -9.1358 -9.1085 -9.0904 -9.0574 -9.0480 -9.0341
-9.0205 -9.0058 -9.0004 -8.9920 -8.9831 -8.9715 -8.9423 -8.9221
-8.9071 -8.9043 -8.8864 -8.8847 -8.8654 -8.8558 -8.8281 -8.8228
-8.8160 -8.7903 -8.7583 -8.7543 -8.7490 -8.7329 -8.7004 -8.6965
-8.6861 -8.6774 -8.6685 -8.6533 -8.6444 -8.6352 -8.6288 -8.6057
-8.5951 -8.5733 -8.5648 -8.5610 -8.5529 -8.5429 -8.5328 -8.5213
-8.5104 -8.4889 -8.4825 -8.4692 -8.4442 -8.4180 -8.4055 -8.4007
-8.3978 -8.3776 -8.3670 -8.3616 -8.3004 -8.2899 -8.2807 -8.2699
-8.2262 -8.2123 -8.1972 -8.1802 -8.1665 -8.1136 -8.1006 -8.0740
-8.0409 -8.0364 -7.9688 -7.9481 -7.9433 -7.8547 -7.8200 -7.7972
-7.7811 -7.4162 -7.0936 -6.9835 -6.8814 -6.8668 -6.8067 -6.7834
-6.7286 -6.6969 -6.6840 -6.6214 -6.5391 -6.5102 -6.4866 -6.4661
-6.4413 -6.4357 -6.4141 -6.3728 -6.3519 -6.3458 -6.3337 -6.2935
-6.2651 -6.2509 -6.2376 -6.1995 -6.1905 -6.1679 -6.1550 -6.1155
-6.0864 -6.0651 -6.0507 -6.0264 -6.0211 -5.9968 -5.9840 -5.9631
-5.9533 -5.9226 -5.9020 -5.8821 -5.8600 -5.8248 -5.8245 -5.8114
-5.7816 -5.7667 -5.7400 -5.7173 -5.7031 -5.6771 -5.6579 -5.6334
-5.6234 -5.6065 -5.6006 -5.5867 -5.5523 -5.5255 -5.5103 -5.4811
-5.4764 -5.4525 -5.4269 -5.4172 -5.3905 -5.3794 -5.3430 -5.3263
-5.3161 -5.2967 -5.2683 -5.2437 -5.2135 -5.1960 -5.1752 -5.1427
-5.1414 -5.0959 -5.0823 -5.0681 -5.0506 -5.0366 -5.0126 -5.0019
-4.9565 -4.9272 -4.9206 -4.9160 -4.9038 -4.8846 -4.8647 -4.8433
-4.8001 -4.7874 -4.7678 -4.7475 -4.7364 -4.7248 -4.6918 -4.6724
-4.6547 -4.6250 -4.6014 -4.5710 -4.5554 -4.5179 -4.4972 -4.4684
-4.4258 -4.3989 -4.3686 -4.3413 -4.3240 -4.3065 -4.2771 -4.2558
-4.2421 -4.2066 -4.1824 -4.1694 -4.1536 -4.1179 -4.1083 -4.0987
-4.0890 -4.0833 -4.0384 -4.0223 -3.9874 -3.9800 -3.9670 -3.8719
-3.8686 -3.8468 -3.8327 -3.7851 -3.7828 -3.7645 -3.7537 -3.7411
-3.7258 -3.7128 -3.6867 -3.6841 -3.6769 -3.6639 -3.6491 -3.6389
-3.6274 -3.6031 -3.5888 -3.5714 -3.5673 -3.5583 -3.5520 -3.5470
-3.5351 -3.5276 -3.5162 -3.5034 -3.4914 -3.4868 -3.4735 -3.4672
-3.4522 -3.4459 -3.4363 -3.4328 -3.4216 -3.4125 -3.4064 -3.4036
-3.3888 -3.3744 -3.3589 -3.3582 -3.3519 -3.3397 -3.3274 -3.3099
-3.3042 -3.2948 -3.2884 -3.2681 -3.2436 -3.2366 -3.2262 -3.2200
-3.2032 -3.1888 -3.1584 -3.1499 -3.1356 -3.1336 -3.1202 -3.1162
-3.1089 -3.1000 -3.0974 -3.0887 -3.0757 -3.0740 -3.0610 -3.0570
-3.0417 -3.0230 -3.0089 -2.9912 -2.9883 -2.9691 -2.9555 -2.9362
-2.9265 -2.9137 -2.9031 -2.8926 -2.8919 -2.8829 -2.8734 -2.8578
-2.8465 -2.8309 -2.8261 -2.8166 -2.8094 -2.7949 -2.7935 -2.7737
-2.7531 -2.7366 -2.7281 -2.7195 -2.6910 -2.6597 -2.6524 -2.6451
-2.6052 -2.5870 -2.5752 -2.5374 -2.5357 -2.4784 -2.4464 -2.4383
-2.3951 -2.3383 -2.2064 -2.0884
highest occupied level (ev): -2.0884
! total energy = -4295.35794025 Ry
estimated scf accuracy < 2.4E-12 Ry
convergence has been achieved in 14 iterations
charge density from previous step
total cpu time spent up to now is 10705.6 secs
Self-consistent Calculation
iteration # 1 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-07, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.59E-09, avg # of iterations = 2.0
total cpu time spent up to now is 10733.1 secs
total energy = -4295.35800859 Ry
estimated scf accuracy < 0.00007128 Ry
iteration # 2 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.13E-09, avg # of iterations = 2.0
total cpu time spent up to now is 10748.8 secs
total energy = -4295.35802381 Ry
estimated scf accuracy < 0.00000856 Ry
iteration # 3 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.56E-10, avg # of iterations = 3.0
total cpu time spent up to now is 10765.4 secs
total energy = -4295.35802581 Ry
estimated scf accuracy < 0.00000121 Ry
iteration # 4 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.21E-10, avg # of iterations = 3.0
total cpu time spent up to now is 10780.9 secs
total energy = -4295.35802603 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 5 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.83E-12, avg # of iterations = 4.0
total cpu time spent up to now is 10797.8 secs
total energy = -4295.35802604 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 6 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.04E-12, avg # of iterations = 4.0
total cpu time spent up to now is 10814.0 secs
total energy = -4295.35802604 Ry
estimated scf accuracy < 1.4E-09 Ry
iteration # 7 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.43E-13, avg # of iterations = 4.0
total cpu time spent up to now is 10828.6 secs
total energy = -4295.35802604 Ry
estimated scf accuracy < 1.4E-10 Ry
iteration # 8 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 3.0
total cpu time spent up to now is 10840.7 secs
total energy = -4295.35802604 Ry
estimated scf accuracy < 3.1E-11 Ry
iteration # 9 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 10851.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 (124544 PWs) bands (ev):
-22.0887 -22.0674 -22.0444 -22.0378 -21.9737 -21.9266 -21.8957 -21.8583
-21.7557 -21.7064 -21.6972 -21.6745 -21.6700 -21.6542 -21.6279 -21.6255
-21.6120 -21.5918 -21.5680 -21.5594 -21.5245 -21.5101 -21.5077 -21.4940
-21.4687 -21.4544 -21.4322 -21.4017 -21.3879 -21.3856 -21.3718 -21.3678
-21.3547 -21.3510 -21.3318 -21.3113 -21.3000 -21.2879 -21.2665 -21.2599
-21.2448 -21.2419 -21.2272 -21.2188 -21.2143 -21.1963 -21.1895 -21.1835
-21.1759 -21.1533 -21.1358 -21.1295 -21.1268 -21.1111 -21.1045 -21.0960
-21.0769 -21.0608 -21.0329 -21.0115 -21.0011 -20.9915 -20.9637 -20.9539
-20.9214 -20.9121 -20.9066 -20.8828 -20.8590 -20.8408 -20.8145 -20.8127
-20.7974 -20.7856 -20.7620 -20.7444 -20.7270 -20.7222 -20.7193 -20.7078
-20.6756 -20.6661 -20.6417 -20.6331 -20.6261 -20.6130 -20.6058 -20.5934
-20.5850 -20.5481 -20.5412 -20.5352 -20.5319 -20.5034 -20.4896 -20.4872
-20.4572 -20.4556 -20.4372 -20.4203 -20.3550 -20.3498 -20.3386 -20.3101
-20.2772 -20.2459 -20.2436 -20.2182 -20.1994 -20.1840 -20.1453 -20.1078
-20.1001 -20.0875 -20.0672 -20.0532 -20.0297 -19.9852 -19.9806 -19.9343
-19.8761 -19.8290 -19.8020 -19.6023 -19.5703 -10.0647 -10.0349 -10.0002
-9.9926 -9.9421 -9.8796 -9.8138 -9.8066 -9.7880 -9.7155 -9.6882
-9.6767 -9.6601 -9.6270 -9.6218 -9.5856 -9.5135 -9.4963 -9.4633
-9.4589 -9.4419 -9.4105 -9.4015 -9.3903 -9.3821 -9.3533 -9.3496
-9.3455 -9.3293 -9.3211 -9.3105 -9.3035 -9.2979 -9.2878 -9.2640
-9.2497 -9.2350 -9.2221 -9.2076 -9.2056 -9.1990 -9.1860 -9.1734
-9.1591 -9.1525 -9.1361 -9.1075 -9.0899 -9.0579 -9.0482 -9.0339
-9.0204 -9.0065 -9.0006 -8.9923 -8.9829 -8.9721 -8.9424 -8.9219
-8.9074 -8.9041 -8.8868 -8.8848 -8.8653 -8.8552 -8.8285 -8.8228
-8.8161 -8.7899 -8.7585 -8.7540 -8.7491 -8.7328 -8.6998 -8.6962
-8.6863 -8.6770 -8.6686 -8.6533 -8.6439 -8.6342 -8.6282 -8.6052
-8.5947 -8.5732 -8.5642 -8.5607 -8.5524 -8.5427 -8.5335 -8.5216
-8.5098 -8.4886 -8.4825 -8.4696 -8.4444 -8.4179 -8.4053 -8.4005
-8.3980 -8.3774 -8.3672 -8.3617 -8.3004 -8.2898 -8.2803 -8.2694
-8.2263 -8.2119 -8.1980 -8.1799 -8.1662 -8.1141 -8.1007 -8.0734
-8.0412 -8.0363 -7.9697 -7.9487 -7.9430 -7.8545 -7.8206 -7.7970
-7.7811 -7.4156 -7.0931 -6.9828 -6.8806 -6.8664 -6.8069 -6.7834
-6.7281 -6.6968 -6.6841 -6.6210 -6.5389 -6.5100 -6.4864 -6.4657
-6.4412 -6.4362 -6.4148 -6.3728 -6.3518 -6.3456 -6.3335 -6.2935
-6.2650 -6.2510 -6.2373 -6.1993 -6.1903 -6.1677 -6.1548 -6.1158
-6.0862 -6.0650 -6.0506 -6.0266 -6.0209 -5.9964 -5.9841 -5.9627
-5.9531 -5.9224 -5.9016 -5.8824 -5.8600 -5.8250 -5.8245 -5.8116
-5.7818 -5.7664 -5.7400 -5.7174 -5.7030 -5.6770 -5.6581 -5.6336
-5.6236 -5.6067 -5.6009 -5.5870 -5.5525 -5.5256 -5.5104 -5.4811
-5.4764 -5.4524 -5.4270 -5.4172 -5.3902 -5.3796 -5.3426 -5.3266
-5.3160 -5.2966 -5.2684 -5.2438 -5.2136 -5.1961 -5.1752 -5.1427
-5.1413 -5.0960 -5.0823 -5.0682 -5.0507 -5.0365 -5.0129 -5.0021
-4.9570 -4.9273 -4.9204 -4.9160 -4.9040 -4.8849 -4.8647 -4.8435
-4.8002 -4.7875 -4.7681 -4.7475 -4.7366 -4.7247 -4.6920 -4.6726
-4.6547 -4.6251 -4.6016 -4.5710 -4.5554 -4.5179 -4.4975 -4.4680
-4.4262 -4.3989 -4.3688 -4.3419 -4.3243 -4.3068 -4.2771 -4.2555
-4.2421 -4.2068 -4.1827 -4.1696 -4.1537 -4.1174 -4.1083 -4.0983
-4.0894 -4.0830 -4.0377 -4.0224 -3.9870 -3.9798 -3.9666 -3.8716
-3.8685 -3.8469 -3.8329 -3.7847 -3.7825 -3.7648 -3.7535 -3.7409
-3.7261 -3.7125 -3.6867 -3.6840 -3.6768 -3.6637 -3.6490 -3.6389
-3.6274 -3.6038 -3.5891 -3.5717 -3.5672 -3.5581 -3.5520 -3.5469
-3.5349 -3.5275 -3.5160 -3.5035 -3.4912 -3.4868 -3.4735 -3.4675
-3.4522 -3.4462 -3.4365 -3.4331 -3.4217 -3.4124 -3.4062 -3.4037
-3.3890 -3.3741 -3.3588 -3.3585 -3.3521 -3.3398 -3.3275 -3.3100
-3.3045 -3.2952 -3.2887 -3.2686 -3.2439 -3.2371 -3.2266 -3.2202
-3.2033 -3.1893 -3.1584 -3.1501 -3.1357 -3.1339 -3.1204 -3.1163
-3.1089 -3.1001 -3.0975 -3.0891 -3.0757 -3.0740 -3.0608 -3.0570
-3.0417 -3.0231 -3.0086 -2.9912 -2.9882 -2.9687 -2.9555 -2.9360
-2.9265 -2.9138 -2.9036 -2.8931 -2.8923 -2.8827 -2.8734 -2.8579
-2.8465 -2.8311 -2.8266 -2.8164 -2.8094 -2.7951 -2.7934 -2.7739
-2.7530 -2.7366 -2.7281 -2.7200 -2.6912 -2.6598 -2.6523 -2.6453
-2.6058 -2.5882 -2.5757 -2.5372 -2.5359 -2.4788 -2.4464 -2.4385
-2.3952 -2.3383 -2.2051 -2.0889
highest occupied level (ev): -2.0889
! total energy = -4295.35802604 Ry
estimated scf accuracy < 2.1E-12 Ry
convergence has been achieved in 9 iterations
ROUTINE_ZERO BEGINNING
check_charge 500.000000000000
zero_current : 168.62s CPU 170.56s WALL ( 11 calls)
ZERO CURRENT CALCULATED
routine_zero : 168.62s CPU 170.56s WALL ( 11 calls)
calcolo_i : 123.47s CPU 134.35s WALL ( 11 calls)
IONIC CURRENT CALCULATED
charge density from previous step
total cpu time spent up to now is 10879.8 secs
Self-consistent Calculation
iteration # 1 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-07, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.59E-09, avg # of iterations = 2.0
total cpu time spent up to now is 10907.4 secs
total energy = -4295.35807552 Ry
estimated scf accuracy < 0.00007125 Ry
iteration # 2 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.13E-09, avg # of iterations = 2.0
total cpu time spent up to now is 10923.0 secs
total energy = -4295.35809073 Ry
estimated scf accuracy < 0.00000852 Ry
iteration # 3 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.52E-10, avg # of iterations = 3.0
total cpu time spent up to now is 10939.4 secs
total energy = -4295.35809272 Ry
estimated scf accuracy < 0.00000120 Ry
iteration # 4 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.20E-10, avg # of iterations = 3.0
total cpu time spent up to now is 10954.8 secs
total energy = -4295.35809294 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 5 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.84E-12, avg # of iterations = 4.0
total cpu time spent up to now is 10971.5 secs
total energy = -4295.35809295 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 6 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.04E-12, avg # of iterations = 4.0
total cpu time spent up to now is 10987.6 secs
total energy = -4295.35809295 Ry
estimated scf accuracy < 1.4E-09 Ry
iteration # 7 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.43E-13, avg # of iterations = 4.0
total cpu time spent up to now is 11002.0 secs
total energy = -4295.35809295 Ry
estimated scf accuracy < 1.4E-10 Ry
iteration # 8 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 3.0
total cpu time spent up to now is 11014.1 secs
total energy = -4295.35809295 Ry
estimated scf accuracy < 3.1E-11 Ry
iteration # 9 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 11024.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 (124544 PWs) bands (ev):
-22.0861 -22.0662 -22.0431 -22.0367 -21.9745 -21.9261 -21.8953 -21.8571
-21.7548 -21.7065 -21.6971 -21.6744 -21.6705 -21.6541 -21.6277 -21.6248
-21.6112 -21.5905 -21.5689 -21.5595 -21.5246 -21.5103 -21.5072 -21.4940
-21.4689 -21.4544 -21.4313 -21.4025 -21.3878 -21.3858 -21.3723 -21.3674
-21.3549 -21.3507 -21.3317 -21.3117 -21.3003 -21.2886 -21.2667 -21.2609
-21.2446 -21.2423 -21.2276 -21.2193 -21.2147 -21.1964 -21.1900 -21.1835
-21.1761 -21.1541 -21.1354 -21.1299 -21.1261 -21.1110 -21.1046 -21.0961
-21.0778 -21.0617 -21.0331 -21.0123 -21.0015 -20.9920 -20.9635 -20.9543
-20.9225 -20.9127 -20.9070 -20.8830 -20.8585 -20.8399 -20.8140 -20.8128
-20.7977 -20.7854 -20.7615 -20.7443 -20.7269 -20.7226 -20.7192 -20.7076
-20.6758 -20.6664 -20.6423 -20.6336 -20.6272 -20.6121 -20.6058 -20.5938
-20.5844 -20.5484 -20.5417 -20.5351 -20.5325 -20.5041 -20.4899 -20.4875
-20.4567 -20.4550 -20.4367 -20.4213 -20.3561 -20.3499 -20.3388 -20.3100
-20.2768 -20.2474 -20.2441 -20.2184 -20.2005 -20.1836 -20.1449 -20.1074
-20.1004 -20.0887 -20.0666 -20.0541 -20.0297 -19.9842 -19.9795 -19.9340
-19.8780 -19.8285 -19.8031 -19.6016 -19.5673 -10.0627 -10.0325 -9.9989
-9.9909 -9.9437 -9.8821 -9.8141 -9.8062 -9.7881 -9.7160 -9.6880
-9.6765 -9.6604 -9.6271 -9.6217 -9.5845 -9.5134 -9.4968 -9.4628
-9.4584 -9.4421 -9.4105 -9.4014 -9.3904 -9.3824 -9.3526 -9.3492
-9.3456 -9.3298 -9.3209 -9.3104 -9.3033 -9.2977 -9.2876 -9.2651
-9.2499 -9.2347 -9.2222 -9.2078 -9.2059 -9.1997 -9.1869 -9.1735
-9.1595 -9.1531 -9.1365 -9.1066 -9.0894 -9.0584 -9.0483 -9.0336
-9.0203 -9.0071 -9.0008 -8.9926 -8.9826 -8.9728 -8.9425 -8.9218
-8.9077 -8.9038 -8.8873 -8.8850 -8.8651 -8.8547 -8.8289 -8.8228
-8.8162 -8.7894 -8.7588 -8.7537 -8.7491 -8.7327 -8.6992 -8.6959
-8.6864 -8.6766 -8.6687 -8.6533 -8.6434 -8.6334 -8.6276 -8.6045
-8.5943 -8.5730 -8.5636 -8.5604 -8.5520 -8.5424 -8.5342 -8.5219
-8.5092 -8.4883 -8.4824 -8.4700 -8.4446 -8.4178 -8.4052 -8.4002
-8.3981 -8.3772 -8.3673 -8.3618 -8.3005 -8.2898 -8.2799 -8.2690
-8.2263 -8.2116 -8.1988 -8.1797 -8.1659 -8.1146 -8.1008 -8.0728
-8.0416 -8.0362 -7.9706 -7.9494 -7.9425 -7.8542 -7.8212 -7.7968
-7.7810 -7.4151 -7.0926 -6.9821 -6.8799 -6.8661 -6.8072 -6.7834
-6.7276 -6.6967 -6.6841 -6.6207 -6.5387 -6.5098 -6.4862 -6.4653
-6.4412 -6.4367 -6.4155 -6.3728 -6.3517 -6.3454 -6.3332 -6.2935
-6.2650 -6.2511 -6.2371 -6.1991 -6.1902 -6.1675 -6.1546 -6.1161
-6.0860 -6.0649 -6.0506 -6.0268 -6.0206 -5.9960 -5.9843 -5.9623
-5.9529 -5.9222 -5.9013 -5.8826 -5.8600 -5.8252 -5.8245 -5.8118
-5.7820 -5.7661 -5.7400 -5.7175 -5.7029 -5.6769 -5.6583 -5.6339
-5.6239 -5.6070 -5.6012 -5.5873 -5.5527 -5.5257 -5.5105 -5.4812
-5.4763 -5.4522 -5.4271 -5.4171 -5.3898 -5.3798 -5.3422 -5.3269
-5.3159 -5.2964 -5.2684 -5.2440 -5.2137 -5.1962 -5.1753 -5.1428
-5.1411 -5.0960 -5.0822 -5.0683 -5.0508 -5.0365 -5.0132 -5.0022
-4.9575 -4.9273 -4.9202 -4.9160 -4.9042 -4.8851 -4.8648 -4.8436
-4.8002 -4.7876 -4.7683 -4.7475 -4.7368 -4.7247 -4.6921 -4.6729
-4.6548 -4.6252 -4.6017 -4.5710 -4.5555 -4.5180 -4.4978 -4.4675
-4.4267 -4.3990 -4.3691 -4.3424 -4.3245 -4.3070 -4.2771 -4.2551
-4.2421 -4.2069 -4.1829 -4.1697 -4.1538 -4.1169 -4.1083 -4.0979
-4.0898 -4.0827 -4.0370 -4.0225 -3.9867 -3.9795 -3.9663 -3.8713
-3.8683 -3.8470 -3.8330 -3.7844 -3.7822 -3.7652 -3.7532 -3.7408
-3.7263 -3.7123 -3.6866 -3.6839 -3.6767 -3.6636 -3.6488 -3.6389
-3.6273 -3.6044 -3.5893 -3.5720 -3.5671 -3.5579 -3.5520 -3.5468
-3.5347 -3.5273 -3.5158 -3.5037 -3.4910 -3.4868 -3.4734 -3.4678
-3.4522 -3.4466 -3.4367 -3.4333 -3.4217 -3.4123 -3.4060 -3.4037
-3.3892 -3.3739 -3.3589 -3.3585 -3.3523 -3.3398 -3.3276 -3.3101
-3.3048 -3.2956 -3.2890 -3.2691 -3.2442 -3.2377 -3.2270 -3.2204
-3.2034 -3.1899 -3.1584 -3.1504 -3.1359 -3.1342 -3.1206 -3.1164
-3.1089 -3.1001 -3.0977 -3.0894 -3.0756 -3.0740 -3.0606 -3.0570
-3.0418 -3.0233 -3.0084 -2.9912 -2.9881 -2.9684 -2.9555 -2.9359
-2.9265 -2.9138 -2.9041 -2.8935 -2.8927 -2.8825 -2.8733 -2.8581
-2.8464 -2.8312 -2.8271 -2.8163 -2.8094 -2.7954 -2.7933 -2.7740
-2.7529 -2.7366 -2.7282 -2.7204 -2.6915 -2.6600 -2.6521 -2.6455
-2.6063 -2.5895 -2.5762 -2.5371 -2.5361 -2.4791 -2.4463 -2.4386
-2.3953 -2.3382 -2.2038 -2.0894
highest occupied level (ev): -2.0894
! total energy = -4295.35809295 Ry
estimated scf accuracy < 2.1E-12 Ry
convergence has been achieved in 9 iterations
charge density from previous step
BEGIN: HARTREE & KOHN
check_charge 500.000000000000
check_charge 500.000000000000
check_charge 500.000000000000
hartree_curr : 61.54s CPU 65.11s WALL ( 11 calls)
HARTREE CURRENT CALCULATED
xc_current : 0.68s CPU 0.69s WALL ( 11 calls)
X-C CURRENT CALCULATED
charge density from previous step
project : 4558.01s CPU 4856.07s WALL ( 31 calls)
kohn-first : 6.10s CPU 6.14s WALL ( 31 calls)
kohn-second : 6.08s CPU 6.11s WALL ( 31 calls)
KOHN POLARIZATION 1 COMPLETED
project : 4706.92s CPU 5014.81s WALL ( 32 calls)
kohn-first : 6.30s CPU 6.34s WALL ( 32 calls)
kohn-second : 6.27s CPU 6.31s WALL ( 32 calls)
KOHN POLARIZATION 2 COMPLETED
project : 4850.56s CPU 5167.96s WALL ( 33 calls)
kohn-first : 6.50s CPU 6.54s WALL ( 33 calls)
kohn-second : 6.47s CPU 6.51s WALL ( 33 calls)
KOHN POLARIZATION 3 COMPLETED
kohn_current : 5073.78s CPU 5395.00s WALL ( 11 calls)
KOHN CURRENT CALCULATED
total energy current: -0.185350360429E-01 0.745345540528E-02 -0.360291731230E-01
center of mass velocity of type 1: -0.178513986267E-18 0.172983933432E-18 0.108272613410E-18
center of mass velocity of type 2: 0.415239055013E-19 -0.100899209629E-19 -0.539422697633E-19
STEP 953360 92.1000003700000
charge density from previous step
total cpu time spent up to now is 11523.2 secs
Self-consistent Calculation
iteration # 1 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-03, avg # of iterations = 4.0
total cpu time spent up to now is 11545.3 secs
total energy = -4292.58485091 Ry
estimated scf accuracy < 11.56167588 Ry
iteration # 2 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.16E-03, avg # of iterations = 2.0
total cpu time spent up to now is 11560.9 secs
total energy = -4295.08767823 Ry
estimated scf accuracy < 1.10659375 Ry
iteration # 3 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.11E-04, avg # of iterations = 3.0
total cpu time spent up to now is 11577.4 secs
total energy = -4295.33705576 Ry
estimated scf accuracy < 0.16627772 Ry
iteration # 4 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.66E-05, avg # of iterations = 3.0
total cpu time spent up to now is 11593.4 secs
total energy = -4295.37002796 Ry
estimated scf accuracy < 0.00608353 Ry
iteration # 5 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.08E-07, avg # of iterations = 3.0
total cpu time spent up to now is 11609.2 secs
total energy = -4295.37069704 Ry
estimated scf accuracy < 0.00094814 Ry
iteration # 6 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.48E-08, avg # of iterations = 3.0
total cpu time spent up to now is 11625.6 secs
total energy = -4295.37088176 Ry
estimated scf accuracy < 0.00010831 Ry
iteration # 7 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.08E-08, avg # of iterations = 3.0
total cpu time spent up to now is 11641.4 secs
total energy = -4295.37090349 Ry
estimated scf accuracy < 0.00000716 Ry
iteration # 8 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.16E-10, avg # of iterations = 3.0
total cpu time spent up to now is 11657.5 secs
total energy = -4295.37090474 Ry
estimated scf accuracy < 0.00000115 Ry
iteration # 9 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.15E-10, avg # of iterations = 3.0
total cpu time spent up to now is 11673.5 secs
total energy = -4295.37090497 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 10 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.02E-11, avg # of iterations = 4.0
total cpu time spent up to now is 11690.0 secs
total energy = -4295.37090499 Ry
estimated scf accuracy < 9.7E-09 Ry
iteration # 11 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.71E-13, avg # of iterations = 4.0
total cpu time spent up to now is 11706.8 secs
total energy = -4295.37090499 Ry
estimated scf accuracy < 2.5E-09 Ry
iteration # 12 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.48E-13, avg # of iterations = 3.0
total cpu time spent up to now is 11722.0 secs
total energy = -4295.37090499 Ry
estimated scf accuracy < 1.1E-10 Ry
iteration # 13 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 2.0
total cpu time spent up to now is 11733.9 secs
total energy = -4295.37090499 Ry
estimated scf accuracy < 2.3E-11 Ry
iteration # 14 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 11744.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 (124544 PWs) bands (ev):
-22.4880 -22.3106 -22.0838 -22.0671 -22.0429 -22.0128 -21.9531 -21.9485
-21.8563 -21.7906 -21.7812 -21.7695 -21.7513 -21.7375 -21.7182 -21.7120
-21.7005 -21.6272 -21.6019 -21.5918 -21.5773 -21.5648 -21.5629 -21.5593
-21.5463 -21.4856 -21.4744 -21.4562 -21.4366 -21.4001 -21.3826 -21.3762
-21.3306 -21.3157 -21.3090 -21.2966 -21.2846 -21.2817 -21.2703 -21.2521
-21.2441 -21.2333 -21.2060 -21.1817 -21.1763 -21.1481 -21.1330 -21.1270
-21.1231 -21.1152 -21.0974 -21.0846 -21.0785 -21.0654 -21.0556 -21.0470
-21.0358 -21.0192 -21.0052 -20.9901 -20.9849 -20.9795 -20.9546 -20.9451
-20.9176 -20.9081 -20.9008 -20.8945 -20.8834 -20.8682 -20.8572 -20.8434
-20.8235 -20.8047 -20.8020 -20.7786 -20.7596 -20.7571 -20.7425 -20.7144
-20.7120 -20.7028 -20.6989 -20.6812 -20.6664 -20.6652 -20.6373 -20.6138
-20.6070 -20.6023 -20.5934 -20.5698 -20.5619 -20.5320 -20.5178 -20.4878
-20.4689 -20.4530 -20.4292 -20.4227 -20.4043 -20.3893 -20.3694 -20.3404
-20.3315 -20.3236 -20.3178 -20.2741 -20.2472 -20.2021 -20.1886 -20.1594
-20.1544 -20.1512 -20.1196 -20.1021 -20.0846 -20.0346 -20.0107 -19.9841
-19.9546 -19.9462 -19.9331 -19.8032 -19.4011 -10.5091 -10.1262 -10.0823
-9.9654 -9.9419 -9.9269 -9.8970 -9.8312 -9.7898 -9.7892 -9.7434
-9.6694 -9.6254 -9.6184 -9.6028 -9.5938 -9.5825 -9.5527 -9.5391
-9.5217 -9.5166 -9.5067 -9.4961 -9.4557 -9.4238 -9.3965 -9.3896
-9.3856 -9.3572 -9.3270 -9.2750 -9.2521 -9.2479 -9.2393 -9.1986
-9.1844 -9.1811 -9.1675 -9.1643 -9.1291 -9.1187 -9.1066 -9.0855
-9.0718 -9.0637 -9.0605 -9.0530 -9.0429 -9.0338 -9.0056 -8.9951
-8.9848 -8.9628 -8.9473 -8.9340 -8.9193 -8.9138 -8.8996 -8.8825
-8.8743 -8.8596 -8.8555 -8.8493 -8.8293 -8.8137 -8.7992 -8.7840
-8.7763 -8.7566 -8.7376 -8.7296 -8.7226 -8.7059 -8.7003 -8.6822
-8.6718 -8.6593 -8.6456 -8.6390 -8.6275 -8.6178 -8.6099 -8.6003
-8.5923 -8.5803 -8.5653 -8.5512 -8.5483 -8.5393 -8.5307 -8.5050
-8.5002 -8.4728 -8.4582 -8.4569 -8.4406 -8.4337 -8.4061 -8.3866
-8.3528 -8.3328 -8.3306 -8.3231 -8.3141 -8.3086 -8.2785 -8.2551
-8.2481 -8.2438 -8.2264 -8.2014 -8.1871 -8.1538 -8.1458 -8.1238
-8.1017 -8.0817 -8.0400 -8.0087 -7.9447 -7.9165 -7.8285 -7.7045
-7.6895 -7.5624 -7.1065 -6.8714 -6.8108 -6.8054 -6.7622 -6.7530
-6.7021 -6.6980 -6.6793 -6.6632 -6.6030 -6.5617 -6.5520 -6.5358
-6.4897 -6.4735 -6.4150 -6.4039 -6.3710 -6.3436 -6.3220 -6.2880
-6.2765 -6.2673 -6.2387 -6.2175 -6.1894 -6.1602 -6.1324 -6.1093
-6.0993 -6.0631 -6.0462 -6.0452 -6.0125 -5.9889 -5.9831 -5.9482
-5.9143 -5.8984 -5.8828 -5.8740 -5.8718 -5.8292 -5.8072 -5.8048
-5.7848 -5.7717 -5.7627 -5.7547 -5.7331 -5.6980 -5.6945 -5.6653
-5.6312 -5.6162 -5.6097 -5.5834 -5.5611 -5.5312 -5.5292 -5.4702
-5.4572 -5.4346 -5.4055 -5.3855 -5.3568 -5.3336 -5.3236 -5.3106
-5.2965 -5.2845 -5.2516 -5.2368 -5.2269 -5.2086 -5.1560 -5.1498
-5.1304 -5.0994 -5.0854 -5.0684 -5.0559 -5.0498 -5.0222 -4.9934
-4.9740 -4.9451 -4.9363 -4.9199 -4.8987 -4.8833 -4.8749 -4.8443
-4.8360 -4.8206 -4.8086 -4.7869 -4.7700 -4.7483 -4.7339 -4.7081
-4.6721 -4.6548 -4.6241 -4.6092 -4.5863 -4.5727 -4.5703 -4.5404
-4.5094 -4.4978 -4.4667 -4.4575 -4.4107 -4.3927 -4.3601 -4.3505
-4.3311 -4.3099 -4.3072 -4.2866 -4.2079 -4.1614 -4.1489 -4.1398
-4.0709 -4.0509 -4.0228 -4.0176 -3.9978 -3.9679 -3.9346 -3.9189
-3.8944 -3.8823 -3.8742 -3.8486 -3.8022 -3.7845 -3.7560 -3.7339
-3.7270 -3.7221 -3.7039 -3.6972 -3.6589 -3.6497 -3.6382 -3.6237
-3.6045 -3.5954 -3.5881 -3.5847 -3.5653 -3.5543 -3.5470 -3.5437
-3.5333 -3.5276 -3.5069 -3.4975 -3.4883 -3.4774 -3.4719 -3.4444
-3.4400 -3.4341 -3.4264 -3.4118 -3.4037 -3.4004 -3.3850 -3.3730
-3.3686 -3.3601 -3.3497 -3.3484 -3.3418 -3.3272 -3.3219 -3.3058
-3.2996 -3.2902 -3.2883 -3.2720 -3.2626 -3.2584 -3.2324 -3.2206
-3.2080 -3.1939 -3.1898 -3.1832 -3.1796 -3.1750 -3.1554 -3.1519
-3.1400 -3.1384 -3.1264 -3.1182 -3.1103 -3.1075 -3.0807 -3.0687
-3.0635 -3.0577 -3.0452 -3.0318 -3.0242 -3.0044 -2.9845 -2.9642
-2.9492 -2.9439 -2.9239 -2.9171 -2.9116 -2.9078 -2.8905 -2.8816
-2.8643 -2.8545 -2.8523 -2.8432 -2.8249 -2.8150 -2.8041 -2.7916
-2.7681 -2.7466 -2.7357 -2.7258 -2.7124 -2.7081 -2.6950 -2.6871
-2.6852 -2.6209 -2.6042 -2.6022 -2.5781 -2.5465 -2.4626 -2.4512
-2.3959 -2.3592 -2.3011 -2.1375
highest occupied level (ev): -2.1375
! total energy = -4295.37090499 Ry
estimated scf accuracy < 2.9E-12 Ry
convergence has been achieved in 14 iterations
charge density from previous step
total cpu time spent up to now is 11745.4 secs
Self-consistent Calculation
iteration # 1 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-07, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.30E-09, avg # of iterations = 2.0
total cpu time spent up to now is 11772.9 secs
total energy = -4295.37127965 Ry
estimated scf accuracy < 0.00006886 Ry
iteration # 2 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.89E-09, avg # of iterations = 2.0
total cpu time spent up to now is 11788.6 secs
total energy = -4295.37129430 Ry
estimated scf accuracy < 0.00000864 Ry
iteration # 3 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.64E-10, avg # of iterations = 3.0
total cpu time spent up to now is 11805.0 secs
total energy = -4295.37129632 Ry
estimated scf accuracy < 0.00000126 Ry
iteration # 4 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.26E-10, avg # of iterations = 3.0
total cpu time spent up to now is 11820.2 secs
total energy = -4295.37129656 Ry
estimated scf accuracy < 0.00000005 Ry
iteration # 5 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.58E-12, avg # of iterations = 4.0
total cpu time spent up to now is 11836.8 secs
total energy = -4295.37129657 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 6 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.23E-12, avg # of iterations = 4.0
total cpu time spent up to now is 11850.8 secs
total energy = -4295.37129657 Ry
estimated scf accuracy < 2.2E-09 Ry
iteration # 7 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.21E-13, avg # of iterations = 4.0
total cpu time spent up to now is 11867.1 secs
total energy = -4295.37129657 Ry
estimated scf accuracy < 3.0E-10 Ry
iteration # 8 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 3.0
total cpu time spent up to now is 11879.5 secs
total energy = -4295.37129657 Ry
estimated scf accuracy < 4.5E-11 Ry
iteration # 9 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 11890.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 (124544 PWs) bands (ev):
-22.4876 -22.3117 -22.0855 -22.0676 -22.0426 -22.0135 -21.9541 -21.9487
-21.8560 -21.7911 -21.7815 -21.7697 -21.7516 -21.7377 -21.7183 -21.7122
-21.7009 -21.6271 -21.6017 -21.5911 -21.5772 -21.5655 -21.5630 -21.5593
-21.5456 -21.4856 -21.4746 -21.4567 -21.4362 -21.4003 -21.3826 -21.3768
-21.3305 -21.3164 -21.3097 -21.2962 -21.2852 -21.2821 -21.2708 -21.2522
-21.2445 -21.2334 -21.2061 -21.1823 -21.1754 -21.1484 -21.1327 -21.1268
-21.1227 -21.1150 -21.0969 -21.0842 -21.0781 -21.0651 -21.0547 -21.0468
-21.0356 -21.0194 -21.0050 -20.9900 -20.9848 -20.9793 -20.9546 -20.9445
-20.9172 -20.9083 -20.9005 -20.8936 -20.8831 -20.8683 -20.8566 -20.8434
-20.8245 -20.8044 -20.8023 -20.7788 -20.7595 -20.7577 -20.7424 -20.7145
-20.7123 -20.7028 -20.6993 -20.6811 -20.6666 -20.6650 -20.6347 -20.6142
-20.6070 -20.6021 -20.5939 -20.5696 -20.5620 -20.5310 -20.5164 -20.4872
-20.4678 -20.4523 -20.4293 -20.4234 -20.4059 -20.3890 -20.3687 -20.3411
-20.3305 -20.3229 -20.3177 -20.2735 -20.2476 -20.2018 -20.1885 -20.1597
-20.1560 -20.1509 -20.1187 -20.1032 -20.0851 -20.0365 -20.0109 -19.9854
-19.9542 -19.9461 -19.9343 -19.8012 -19.4033 -10.5087 -10.1271 -10.0824
-9.9644 -9.9428 -9.9274 -9.8981 -9.8316 -9.7905 -9.7884 -9.7435
-9.6703 -9.6252 -9.6187 -9.6022 -9.5933 -9.5824 -9.5530 -9.5390
-9.5212 -9.5162 -9.5061 -9.4961 -9.4560 -9.4242 -9.3968 -9.3896
-9.3859 -9.3574 -9.3263 -9.2734 -9.2526 -9.2479 -9.2393 -9.1989
-9.1840 -9.1810 -9.1675 -9.1643 -9.1286 -9.1185 -9.1060 -9.0854
-9.0715 -9.0634 -9.0605 -9.0532 -9.0434 -9.0332 -9.0055 -8.9945
-8.9854 -8.9628 -8.9476 -8.9352 -8.9190 -8.9132 -8.8993 -8.8823
-8.8747 -8.8594 -8.8556 -8.8494 -8.8297 -8.8137 -8.7991 -8.7840
-8.7765 -8.7563 -8.7376 -8.7291 -8.7235 -8.7057 -8.6996 -8.6822
-8.6718 -8.6596 -8.6453 -8.6393 -8.6277 -8.6178 -8.6102 -8.6005
-8.5926 -8.5799 -8.5649 -8.5516 -8.5484 -8.5396 -8.5310 -8.5047
-8.5003 -8.4729 -8.4582 -8.4573 -8.4403 -8.4337 -8.4055 -8.3865
-8.3526 -8.3330 -8.3301 -8.3231 -8.3137 -8.3086 -8.2780 -8.2553
-8.2492 -8.2441 -8.2261 -8.1996 -8.1873 -8.1540 -8.1450 -8.1246
-8.1016 -8.0815 -8.0397 -8.0091 -7.9445 -7.9165 -7.8304 -7.7039
-7.6883 -7.5637 -7.1064 -6.8715 -6.8109 -6.8050 -6.7624 -6.7532
-6.7021 -6.6983 -6.6794 -6.6630 -6.6031 -6.5618 -6.5521 -6.5358
-6.4898 -6.4737 -6.4152 -6.4039 -6.3711 -6.3438 -6.3223 -6.2880
-6.2764 -6.2674 -6.2387 -6.2178 -6.1894 -6.1602 -6.1323 -6.1095
-6.0992 -6.0630 -6.0461 -6.0453 -6.0125 -5.9888 -5.9830 -5.9482
-5.9142 -5.8986 -5.8828 -5.8742 -5.8722 -5.8292 -5.8072 -5.8048
-5.7848 -5.7719 -5.7627 -5.7547 -5.7332 -5.6982 -5.6946 -5.6654
-5.6313 -5.6161 -5.6097 -5.5835 -5.5612 -5.5311 -5.5288 -5.4700
-5.4572 -5.4343 -5.4051 -5.3856 -5.3567 -5.3335 -5.3237 -5.3106
-5.2964 -5.2847 -5.2516 -5.2367 -5.2270 -5.2086 -5.1558 -5.1500
-5.1304 -5.0993 -5.0855 -5.0683 -5.0558 -5.0500 -5.0222 -4.9937
-4.9738 -4.9451 -4.9364 -4.9194 -4.8986 -4.8829 -4.8747 -4.8443
-4.8361 -4.8206 -4.8088 -4.7870 -4.7701 -4.7484 -4.7340 -4.7078
-4.6720 -4.6540 -4.6241 -4.6091 -4.5864 -4.5728 -4.5706 -4.5404
-4.5095 -4.4976 -4.4666 -4.4575 -4.4110 -4.3931 -4.3604 -4.3509
-4.3316 -4.3099 -4.3073 -4.2865 -4.2077 -4.1617 -4.1494 -4.1399
-4.0710 -4.0512 -4.0234 -4.0175 -3.9981 -3.9685 -3.9347 -3.9188
-3.8952 -3.8822 -3.8742 -3.8484 -3.8023 -3.7848 -3.7560 -3.7339
-3.7269 -3.7220 -3.7039 -3.6971 -3.6587 -3.6495 -3.6381 -3.6236
-3.6043 -3.5953 -3.5878 -3.5845 -3.5654 -3.5545 -3.5473 -3.5438
-3.5334 -3.5275 -3.5070 -3.4975 -3.4883 -3.4774 -3.4720 -3.4444
-3.4399 -3.4341 -3.4264 -3.4117 -3.4038 -3.4004 -3.3849 -3.3731
-3.3686 -3.3601 -3.3497 -3.3483 -3.3421 -3.3272 -3.3217 -3.3060
-3.2995 -3.2904 -3.2881 -3.2718 -3.2629 -3.2584 -3.2322 -3.2205
-3.2080 -3.1939 -3.1898 -3.1830 -3.1800 -3.1750 -3.1553 -3.1519
-3.1398 -3.1383 -3.1262 -3.1180 -3.1105 -3.1072 -3.0806 -3.0686
-3.0635 -3.0575 -3.0451 -3.0317 -3.0245 -3.0047 -2.9846 -2.9645
-2.9489 -2.9438 -2.9235 -2.9170 -2.9118 -2.9077 -2.8904 -2.8821
-2.8641 -2.8546 -2.8523 -2.8430 -2.8248 -2.8144 -2.8043 -2.7916
-2.7684 -2.7461 -2.7359 -2.7256 -2.7121 -2.7082 -2.6946 -2.6871
-2.6853 -2.6209 -2.6045 -2.6026 -2.5780 -2.5461 -2.4631 -2.4516
-2.3956 -2.3589 -2.3009 -2.1387
highest occupied level (ev): -2.1387
! total energy = -4295.37129657 Ry
estimated scf accuracy < 2.8E-12 Ry
convergence has been achieved in 9 iterations
ROUTINE_ZERO BEGINNING
check_charge 500.000000000000
zero_current : 183.94s CPU 186.04s WALL ( 12 calls)
ZERO CURRENT CALCULATED
routine_zero : 183.94s CPU 186.04s WALL ( 12 calls)
calcolo_i : 134.74s CPU 146.58s WALL ( 12 calls)
IONIC CURRENT CALCULATED
charge density from previous step
total cpu time spent up to now is 11918.7 secs
Self-consistent Calculation
iteration # 1 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-07, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.31E-09, avg # of iterations = 2.0
total cpu time spent up to now is 11946.2 secs
total energy = -4295.37165369 Ry
estimated scf accuracy < 0.00006881 Ry
iteration # 2 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.88E-09, avg # of iterations = 2.0
total cpu time spent up to now is 11962.1 secs
total energy = -4295.37166832 Ry
estimated scf accuracy < 0.00000860 Ry
iteration # 3 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.60E-10, avg # of iterations = 3.0
total cpu time spent up to now is 11978.7 secs
total energy = -4295.37167033 Ry
estimated scf accuracy < 0.00000126 Ry
iteration # 4 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.26E-10, avg # of iterations = 3.0
total cpu time spent up to now is 11994.0 secs
total energy = -4295.37167057 Ry
estimated scf accuracy < 0.00000005 Ry
iteration # 5 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.57E-12, avg # of iterations = 4.0
total cpu time spent up to now is 12010.9 secs
total energy = -4295.37167057 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 6 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.22E-12, avg # of iterations = 4.0
total cpu time spent up to now is 12025.2 secs
total energy = -4295.37167058 Ry
estimated scf accuracy < 2.2E-09 Ry
iteration # 7 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.20E-13, avg # of iterations = 4.0
total cpu time spent up to now is 12041.7 secs
total energy = -4295.37167058 Ry
estimated scf accuracy < 3.0E-10 Ry
iteration # 8 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 3.0
total cpu time spent up to now is 12054.3 secs
total energy = -4295.37167058 Ry
estimated scf accuracy < 4.4E-11 Ry
iteration # 9 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 12065.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 (124544 PWs) bands (ev):
-22.4872 -22.3127 -22.0873 -22.0680 -22.0423 -22.0143 -21.9551 -21.9490
-21.8556 -21.7916 -21.7818 -21.7700 -21.7518 -21.7380 -21.7184 -21.7125
-21.7014 -21.6270 -21.6014 -21.5904 -21.5771 -21.5662 -21.5631 -21.5593
-21.5449 -21.4857 -21.4748 -21.4572 -21.4359 -21.4005 -21.3826 -21.3775
-21.3304 -21.3170 -21.3104 -21.2959 -21.2857 -21.2826 -21.2713 -21.2523
-21.2449 -21.2335 -21.2062 -21.1829 -21.1745 -21.1487 -21.1323 -21.1266
-21.1223 -21.1148 -21.0965 -21.0838 -21.0777 -21.0647 -21.0539 -21.0466
-21.0354 -21.0195 -21.0048 -20.9898 -20.9848 -20.9791 -20.9547 -20.9440
-20.9167 -20.9086 -20.9002 -20.8928 -20.8828 -20.8683 -20.8560 -20.8433
-20.8255 -20.8042 -20.8024 -20.7790 -20.7594 -20.7581 -20.7424 -20.7146
-20.7127 -20.7028 -20.6996 -20.6810 -20.6669 -20.6647 -20.6322 -20.6145
-20.6069 -20.6019 -20.5944 -20.5693 -20.5621 -20.5301 -20.5150 -20.4866
-20.4667 -20.4517 -20.4296 -20.4239 -20.4074 -20.3888 -20.3679 -20.3418
-20.3295 -20.3222 -20.3176 -20.2730 -20.2479 -20.2015 -20.1884 -20.1604
-20.1573 -20.1506 -20.1178 -20.1043 -20.0857 -20.0384 -20.0112 -19.9867
-19.9539 -19.9460 -19.9354 -19.7992 -19.4056 -10.5082 -10.1279 -10.0826
-9.9636 -9.9437 -9.9278 -9.8993 -9.8320 -9.7918 -9.7870 -9.7437
-9.6711 -9.6251 -9.6191 -9.6016 -9.5929 -9.5823 -9.5533 -9.5389
-9.5207 -9.5157 -9.5055 -9.4960 -9.4563 -9.4247 -9.3972 -9.3900
-9.3858 -9.3575 -9.3256 -9.2718 -9.2530 -9.2480 -9.2393 -9.1992
-9.1836 -9.1810 -9.1675 -9.1642 -9.1282 -9.1182 -9.1054 -9.0852
-9.0712 -9.0631 -9.0604 -9.0534 -9.0438 -9.0327 -9.0055 -8.9940
-8.9860 -8.9628 -8.9479 -8.9364 -8.9187 -8.9125 -8.8991 -8.8821
-8.8751 -8.8593 -8.8557 -8.8494 -8.8302 -8.8137 -8.7990 -8.7841
-8.7766 -8.7561 -8.7375 -8.7286 -8.7243 -8.7056 -8.6988 -8.6823
-8.6718 -8.6599 -8.6451 -8.6396 -8.6278 -8.6178 -8.6105 -8.6007
-8.5928 -8.5795 -8.5646 -8.5520 -8.5485 -8.5399 -8.5313 -8.5044
-8.5004 -8.4729 -8.4583 -8.4576 -8.4399 -8.4337 -8.4048 -8.3864
-8.3523 -8.3334 -8.3295 -8.3231 -8.3133 -8.3086 -8.2775 -8.2554
-8.2505 -8.2441 -8.2257 -8.1979 -8.1873 -8.1541 -8.1443 -8.1255
-8.1015 -8.0812 -8.0395 -8.0095 -7.9443 -7.9166 -7.8323 -7.7033
-7.6871 -7.5651 -7.1063 -6.8716 -6.8110 -6.8047 -6.7626 -6.7535
-6.7022 -6.6985 -6.6796 -6.6628 -6.6031 -6.5619 -6.5522 -6.5358
-6.4900 -6.4739 -6.4154 -6.4039 -6.3712 -6.3440 -6.3227 -6.2881
-6.2763 -6.2676 -6.2387 -6.2180 -6.1894 -6.1601 -6.1322 -6.1096
-6.0991 -6.0628 -6.0461 -6.0453 -6.0125 -5.9887 -5.9828 -5.9483
-5.9142 -5.8987 -5.8828 -5.8744 -5.8725 -5.8293 -5.8073 -5.8048
-5.7848 -5.7722 -5.7626 -5.7547 -5.7333 -5.6983 -5.6947 -5.6655
-5.6314 -5.6159 -5.6098 -5.5835 -5.5613 -5.5310 -5.5283 -5.4698
-5.4571 -5.4341 -5.4048 -5.3858 -5.3566 -5.3335 -5.3238 -5.3106
-5.2963 -5.2848 -5.2517 -5.2367 -5.2270 -5.2086 -5.1556 -5.1502
-5.1304 -5.0992 -5.0855 -5.0683 -5.0557 -5.0502 -5.0223 -4.9941
-4.9737 -4.9451 -4.9366 -4.9189 -4.8984 -4.8826 -4.8746 -4.8442
-4.8363 -4.8206 -4.8090 -4.7872 -4.7702 -4.7484 -4.7340 -4.7076
-4.6718 -4.6532 -4.6240 -4.6089 -4.5865 -4.5730 -4.5708 -4.5403
-4.5095 -4.4975 -4.4665 -4.4575 -4.4114 -4.3935 -4.3606 -4.3513
-4.3320 -4.3100 -4.3075 -4.2863 -4.2075 -4.1619 -4.1498 -4.1400
-4.0712 -4.0514 -4.0239 -4.0174 -3.9984 -3.9690 -3.9348 -3.9188
-3.8959 -3.8821 -3.8743 -3.8482 -3.8025 -3.7852 -3.7560 -3.7339
-3.7268 -3.7218 -3.7038 -3.6970 -3.6586 -3.6492 -3.6380 -3.6235
-3.6042 -3.5952 -3.5876 -3.5842 -3.5655 -3.5546 -3.5475 -3.5439
-3.5335 -3.5274 -3.5070 -3.4974 -3.4883 -3.4774 -3.4721 -3.4443
-3.4398 -3.4341 -3.4264 -3.4116 -3.4038 -3.4004 -3.3847 -3.3732
-3.3686 -3.3601 -3.3498 -3.3483 -3.3423 -3.3272 -3.3214 -3.3061
-3.2994 -3.2905 -3.2879 -3.2716 -3.2632 -3.2585 -3.2319 -3.2203
-3.2079 -3.1939 -3.1898 -3.1828 -3.1804 -3.1750 -3.1552 -3.1518
-3.1395 -3.1381 -3.1259 -3.1178 -3.1106 -3.1069 -3.0804 -3.0684
-3.0635 -3.0573 -3.0451 -3.0317 -3.0247 -3.0049 -2.9848 -2.9647
-2.9488 -2.9436 -2.9231 -2.9168 -2.9121 -2.9076 -2.8904 -2.8825
-2.8640 -2.8547 -2.8522 -2.8427 -2.8247 -2.8138 -2.8045 -2.7916
-2.7687 -2.7456 -2.7361 -2.7254 -2.7118 -2.7084 -2.6943 -2.6871
-2.6854 -2.6209 -2.6049 -2.6029 -2.5780 -2.5456 -2.4636 -2.4521
-2.3953 -2.3586 -2.3007 -2.1399
highest occupied level (ev): -2.1399
! total energy = -4295.37167058 Ry
estimated scf accuracy < 2.8E-12 Ry
convergence has been achieved in 9 iterations
charge density from previous step
BEGIN: HARTREE & KOHN
check_charge 500.000000000000
check_charge 500.000000000000
check_charge 500.000000000000
hartree_curr : 67.13s CPU 71.10s WALL ( 12 calls)
HARTREE CURRENT CALCULATED
xc_current : 0.74s CPU 0.75s WALL ( 12 calls)
X-C CURRENT CALCULATED
charge density from previous step
project : 4998.79s CPU 5326.57s WALL ( 34 calls)
kohn-first : 6.69s CPU 6.73s WALL ( 34 calls)
kohn-second : 6.66s CPU 6.70s WALL ( 34 calls)
KOHN POLARIZATION 1 COMPLETED
project : 5146.23s CPU 5485.90s WALL ( 35 calls)
kohn-first : 6.89s CPU 6.93s WALL ( 35 calls)
kohn-second : 6.86s CPU 6.90s WALL ( 35 calls)
KOHN POLARIZATION 2 COMPLETED
project : 5291.38s CPU 5640.39s WALL ( 36 calls)
kohn-first : 7.08s CPU 7.12s WALL ( 36 calls)
kohn-second : 7.05s CPU 7.09s WALL ( 36 calls)
KOHN POLARIZATION 3 COMPLETED
kohn_current : 5534.98s CPU 5888.09s WALL ( 12 calls)
KOHN CURRENT CALCULATED
total energy current: -0.820480871192E-02 0.572669825144E-03 -0.154038897441E-02
center of mass velocity of type 1: -0.176961690734E-18 -0.780028505211E-19 0.622858582519E-19
center of mass velocity of type 2: 0.178513986267E-19 0.477330876323E-19 -0.378372036110E-19
STEP 953392 92.1030965400000
charge density from previous step
total cpu time spent up to now is 12567.4 secs
Self-consistent Calculation
iteration # 1 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-03, avg # of iterations = 4.0
total cpu time spent up to now is 12589.4 secs
total energy = -4292.52115088 Ry
estimated scf accuracy < 11.64350256 Ry
iteration # 2 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.16E-03, avg # of iterations = 2.0
total cpu time spent up to now is 12604.9 secs
total energy = -4295.01340818 Ry
estimated scf accuracy < 1.30014809 Ry
iteration # 3 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.30E-04, avg # of iterations = 3.0
total cpu time spent up to now is 12621.2 secs
total energy = -4295.31195724 Ry
estimated scf accuracy < 0.20054591 Ry
iteration # 4 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.01E-05, avg # of iterations = 3.0
total cpu time spent up to now is 12636.5 secs
total energy = -4295.35133601 Ry
estimated scf accuracy < 0.00755795 Ry
iteration # 5 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.56E-07, avg # of iterations = 4.0
total cpu time spent up to now is 12653.3 secs
total energy = -4295.35238541 Ry
estimated scf accuracy < 0.00273935 Ry
iteration # 6 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.74E-07, avg # of iterations = 4.0
total cpu time spent up to now is 12668.8 secs
total energy = -4295.35291444 Ry
estimated scf accuracy < 0.00030974 Ry
iteration # 7 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.10E-08, avg # of iterations = 4.0
total cpu time spent up to now is 12684.5 secs
total energy = -4295.35298538 Ry
estimated scf accuracy < 0.00005528 Ry
iteration # 8 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.53E-09, avg # of iterations = 4.0
total cpu time spent up to now is 12699.3 secs
total energy = -4295.35299569 Ry
estimated scf accuracy < 0.00000740 Ry
iteration # 9 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.40E-10, avg # of iterations = 3.0
total cpu time spent up to now is 12715.0 secs
total energy = -4295.35299715 Ry
estimated scf accuracy < 0.00000080 Ry
iteration # 10 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.97E-11, avg # of iterations = 3.0
total cpu time spent up to now is 12730.8 secs
total energy = -4295.35299732 Ry
estimated scf accuracy < 0.00000009 Ry
iteration # 11 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.40E-12, avg # of iterations = 3.0
total cpu time spent up to now is 12746.8 secs
total energy = -4295.35299733 Ry
estimated scf accuracy < 8.6E-09 Ry
iteration # 12 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.60E-13, avg # of iterations = 3.0
total cpu time spent up to now is 12763.6 secs
total energy = -4295.35299734 Ry
estimated scf accuracy < 1.9E-09 Ry
iteration # 13 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.91E-13, avg # of iterations = 4.0
total cpu time spent up to now is 12778.5 secs
total energy = -4295.35299734 Ry
estimated scf accuracy < 1.3E-10 Ry
iteration # 14 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 2.0
total cpu time spent up to now is 12790.3 secs
total energy = -4295.35299734 Ry
estimated scf accuracy < 2.6E-11 Ry
iteration # 15 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 12801.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 (124544 PWs) bands (ev):
-22.4759 -22.2462 -22.2288 -22.2042 -22.1614 -22.0092 -22.0063 -21.9239
-21.9083 -21.8918 -21.7973 -21.7759 -21.7613 -21.7365 -21.7115 -21.6683
-21.6325 -21.6224 -21.5993 -21.5680 -21.5640 -21.5569 -21.5497 -21.5244
-21.5178 -21.4916 -21.4866 -21.4701 -21.4572 -21.4276 -21.4088 -21.3985
-21.3749 -21.3555 -21.3296 -21.3157 -21.3111 -21.2846 -21.2711 -21.2539
-21.2399 -21.2316 -21.2289 -21.2022 -21.1881 -21.1866 -21.1694 -21.1572
-21.1352 -21.1317 -21.1145 -21.0991 -21.0778 -21.0737 -21.0614 -21.0320
-21.0211 -21.0130 -21.0012 -20.9927 -20.9778 -20.9613 -20.9458 -20.9442
-20.9331 -20.9236 -20.9146 -20.8858 -20.8761 -20.8534 -20.8208 -20.8147
-20.8111 -20.7951 -20.7909 -20.7835 -20.7718 -20.7519 -20.7366 -20.7130
-20.7033 -20.7026 -20.6620 -20.6603 -20.6498 -20.6378 -20.6268 -20.6192
-20.6076 -20.5935 -20.5838 -20.5792 -20.5627 -20.5106 -20.4946 -20.4884
-20.4806 -20.4720 -20.4678 -20.4517 -20.3687 -20.3576 -20.3321 -20.3185
-20.2987 -20.2965 -20.2841 -20.2425 -20.2191 -20.2068 -20.2018 -20.1633
-20.1604 -20.0950 -20.0759 -20.0198 -20.0151 -20.0038 -19.9978 -19.9587
-19.8062 -19.7446 -19.5919 -19.4880 -19.3303 -10.5803 -10.1959 -10.1599
-10.1169 -10.0354 -10.0027 -9.9031 -9.8938 -9.8395 -9.7894 -9.7329
-9.6616 -9.6521 -9.6471 -9.6267 -9.6194 -9.5759 -9.5425 -9.5256
-9.4944 -9.4836 -9.4571 -9.4492 -9.4120 -9.3833 -9.3629 -9.3555
-9.3426 -9.3315 -9.3196 -9.3128 -9.3046 -9.2914 -9.2859 -9.2619
-9.2511 -9.2458 -9.2333 -9.2096 -9.2018 -9.1959 -9.1916 -9.1772
-9.1489 -9.1386 -9.1334 -9.1240 -9.0991 -9.0855 -9.0570 -9.0008
-8.9992 -8.9912 -8.9709 -8.9654 -8.9482 -8.9473 -8.9350 -8.9095
-8.8888 -8.8776 -8.8756 -8.8540 -8.8296 -8.8088 -8.7794 -8.7708
-8.7406 -8.7283 -8.7088 -8.6974 -8.6758 -8.6713 -8.6693 -8.6619
-8.6507 -8.6455 -8.6329 -8.6260 -8.6133 -8.6081 -8.5901 -8.5650
-8.5536 -8.5451 -8.5428 -8.5176 -8.4866 -8.4786 -8.4591 -8.4443
-8.4294 -8.4198 -8.4064 -8.3975 -8.3892 -8.3791 -8.3632 -8.3592
-8.3219 -8.2962 -8.2862 -8.2739 -8.2703 -8.2460 -8.2189 -8.2176
-8.1750 -8.1732 -8.1291 -8.1171 -8.0965 -8.0778 -8.0709 -8.0671
-8.0153 -7.9954 -7.9568 -7.9543 -7.8984 -7.8408 -7.8299 -7.6975
-7.5545 -7.4649 -7.0228 -6.9824 -6.8366 -6.7992 -6.7639 -6.7344
-6.7216 -6.7001 -6.6644 -6.6216 -6.5933 -6.5654 -6.5214 -6.5024
-6.4679 -6.4533 -6.4368 -6.3988 -6.3769 -6.3500 -6.3147 -6.2990
-6.2772 -6.2555 -6.2439 -6.2186 -6.2013 -6.1868 -6.1601 -6.1386
-6.1108 -6.0999 -6.0654 -6.0430 -6.0163 -5.9784 -5.9665 -5.9631
-5.9228 -5.9093 -5.8726 -5.8666 -5.8368 -5.8189 -5.8108 -5.8080
-5.7753 -5.7650 -5.7455 -5.7057 -5.6995 -5.6626 -5.6573 -5.6450
-5.6375 -5.6226 -5.5938 -5.5826 -5.5529 -5.5125 -5.4893 -5.4685
-5.4416 -5.4281 -5.4135 -5.3880 -5.3685 -5.3517 -5.3200 -5.3010
-5.2621 -5.2555 -5.2486 -5.2398 -5.2243 -5.2029 -5.1977 -5.1842
-5.1629 -5.1472 -5.1102 -5.0830 -5.0698 -5.0462 -5.0246 -5.0108
-4.9939 -4.9601 -4.9487 -4.9316 -4.9180 -4.8982 -4.8863 -4.8580
-4.8430 -4.8369 -4.8162 -4.7818 -4.7573 -4.7212 -4.7142 -4.7041
-4.6585 -4.6400 -4.6237 -4.6204 -4.5910 -4.5769 -4.5680 -4.5362
-4.5173 -4.5011 -4.4862 -4.4728 -4.4468 -4.4180 -4.3832 -4.3673
-4.3438 -4.3343 -4.3060 -4.2880 -4.2574 -4.2371 -4.2044 -4.1653
-4.0643 -4.0125 -3.9896 -3.9764 -3.9470 -3.9453 -3.9334 -3.9237
-3.8531 -3.8410 -3.8210 -3.7997 -3.7950 -3.7920 -3.7869 -3.7702
-3.7519 -3.7320 -3.7214 -3.7067 -3.6895 -3.6616 -3.6185 -3.6071
-3.6053 -3.5953 -3.5823 -3.5752 -3.5672 -3.5634 -3.5526 -3.5516
-3.5115 -3.4979 -3.4939 -3.4884 -3.4839 -3.4702 -3.4654 -3.4561
-3.4483 -3.4424 -3.4337 -3.4258 -3.4170 -3.4081 -3.3989 -3.3929
-3.3748 -3.3643 -3.3594 -3.3469 -3.3399 -3.3368 -3.3238 -3.3137
-3.3094 -3.2957 -3.2706 -3.2475 -3.2408 -3.2231 -3.2083 -3.2023
-3.1900 -3.1828 -3.1692 -3.1645 -3.1489 -3.1155 -3.1125 -3.1055
-3.0967 -3.0864 -3.0803 -3.0751 -3.0649 -3.0534 -3.0513 -3.0364
-3.0316 -3.0211 -2.9904 -2.9815 -2.9767 -2.9680 -2.9606 -2.9478
-2.9470 -2.9363 -2.9306 -2.9046 -2.9037 -2.8997 -2.8751 -2.8585
-2.8576 -2.8413 -2.8344 -2.8193 -2.8166 -2.8072 -2.7938 -2.7735
-2.7545 -2.7393 -2.6999 -2.6868 -2.6783 -2.6686 -2.6454 -2.6209
-2.5910 -2.5815 -2.5563 -2.5424 -2.5283 -2.5197 -2.4933 -2.4411
-2.3835 -2.3524 -2.3279 -2.2960
highest occupied level (ev): -2.2960
! total energy = -4295.35299734 Ry
estimated scf accuracy < 3.6E-12 Ry
convergence has been achieved in 15 iterations
charge density from previous step
total cpu time spent up to now is 12801.8 secs
Self-consistent Calculation
iteration # 1 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-07, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.10E-09, avg # of iterations = 2.0
total cpu time spent up to now is 12829.5 secs
total energy = -4295.35270785 Ry
estimated scf accuracy < 0.00006622 Ry
iteration # 2 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.62E-09, avg # of iterations = 2.0
total cpu time spent up to now is 12845.3 secs
total energy = -4295.35272176 Ry
estimated scf accuracy < 0.00000723 Ry
iteration # 3 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.23E-10, avg # of iterations = 3.0
total cpu time spent up to now is 12861.9 secs
total energy = -4295.35272345 Ry
estimated scf accuracy < 0.00000111 Ry
iteration # 4 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.11E-10, avg # of iterations = 3.0
total cpu time spent up to now is 12877.5 secs
total energy = -4295.35272366 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 5 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.53E-12, avg # of iterations = 4.0
total cpu time spent up to now is 12894.2 secs
total energy = -4295.35272367 Ry
estimated scf accuracy < 9.5E-09 Ry
iteration # 6 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.47E-13, avg # of iterations = 4.0
total cpu time spent up to now is 12910.5 secs
total energy = -4295.35272367 Ry
estimated scf accuracy < 1.1E-09 Ry
iteration # 7 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.11E-13, avg # of iterations = 4.0
total cpu time spent up to now is 12926.5 secs
total energy = -4295.35272367 Ry
estimated scf accuracy < 1.1E-10 Ry
iteration # 8 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 3.0
total cpu time spent up to now is 12938.6 secs
total energy = -4295.35272367 Ry
estimated scf accuracy < 2.6E-11 Ry
iteration # 9 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 12949.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 (124544 PWs) bands (ev):
-22.4755 -22.2455 -22.2288 -22.2050 -22.1642 -22.0095 -22.0073 -21.9231
-21.9085 -21.8918 -21.7957 -21.7760 -21.7607 -21.7366 -21.7115 -21.6671
-21.6324 -21.6226 -21.5998 -21.5666 -21.5643 -21.5573 -21.5502 -21.5240
-21.5171 -21.4923 -21.4875 -21.4696 -21.4564 -21.4270 -21.4091 -21.3978
-21.3744 -21.3554 -21.3303 -21.3171 -21.3107 -21.2839 -21.2713 -21.2544
-21.2403 -21.2321 -21.2278 -21.2025 -21.1883 -21.1867 -21.1687 -21.1574
-21.1344 -21.1315 -21.1137 -21.0991 -21.0783 -21.0724 -21.0622 -21.0315
-21.0213 -21.0125 -21.0010 -20.9924 -20.9776 -20.9612 -20.9458 -20.9431
-20.9333 -20.9232 -20.9138 -20.8856 -20.8764 -20.8532 -20.8205 -20.8143
-20.8109 -20.7948 -20.7912 -20.7837 -20.7718 -20.7517 -20.7366 -20.7130
-20.7033 -20.7028 -20.6627 -20.6608 -20.6493 -20.6378 -20.6278 -20.6198
-20.6070 -20.5933 -20.5840 -20.5796 -20.5627 -20.5100 -20.4944 -20.4884
-20.4807 -20.4724 -20.4672 -20.4529 -20.3680 -20.3566 -20.3337 -20.3178
-20.2987 -20.2960 -20.2834 -20.2411 -20.2186 -20.2063 -20.2018 -20.1636
-20.1599 -20.0934 -20.0757 -20.0206 -20.0149 -20.0044 -19.9992 -19.9583
-19.8056 -19.7447 -19.5910 -19.4878 -19.3299 -10.5812 -10.1945 -10.1593
-10.1189 -10.0358 -10.0029 -9.9020 -9.8937 -9.8392 -9.7901 -9.7333
-9.6616 -9.6510 -9.6471 -9.6275 -9.6196 -9.5765 -9.5430 -9.5256
-9.4945 -9.4835 -9.4576 -9.4490 -9.4123 -9.3837 -9.3628 -9.3559
-9.3428 -9.3314 -9.3196 -9.3125 -9.3050 -9.2919 -9.2862 -9.2615
-9.2511 -9.2459 -9.2334 -9.2096 -9.2019 -9.1956 -9.1909 -9.1773
-9.1488 -9.1387 -9.1331 -9.1241 -9.0993 -9.0854 -9.0575 -9.0010
-8.9991 -8.9912 -8.9715 -8.9652 -8.9476 -8.9468 -8.9350 -8.9091
-8.8890 -8.8774 -8.8744 -8.8550 -8.8298 -8.8089 -8.7813 -8.7709
-8.7400 -8.7273 -8.7086 -8.6973 -8.6754 -8.6712 -8.6690 -8.6617
-8.6507 -8.6462 -8.6342 -8.6259 -8.6129 -8.6083 -8.5900 -8.5650
-8.5534 -8.5451 -8.5430 -8.5172 -8.4859 -8.4784 -8.4584 -8.4438
-8.4283 -8.4193 -8.4057 -8.3963 -8.3890 -8.3785 -8.3632 -8.3587
-8.3222 -8.2955 -8.2869 -8.2739 -8.2703 -8.2459 -8.2180 -8.2169
-8.1751 -8.1733 -8.1286 -8.1166 -8.0966 -8.0768 -8.0704 -8.0672
-8.0160 -7.9955 -7.9563 -7.9544 -7.8971 -7.8421 -7.8299 -7.6961
-7.5558 -7.4650 -7.0236 -6.9828 -6.8368 -6.7989 -6.7637 -6.7346
-6.7218 -6.6997 -6.6649 -6.6216 -6.5933 -6.5651 -6.5217 -6.5023
-6.4681 -6.4530 -6.4367 -6.3988 -6.3767 -6.3495 -6.3149 -6.2987
-6.2770 -6.2554 -6.2434 -6.2186 -6.2010 -6.1868 -6.1605 -6.1386
-6.1107 -6.0998 -6.0649 -6.0429 -6.0163 -5.9784 -5.9665 -5.9629
-5.9229 -5.9092 -5.8726 -5.8666 -5.8367 -5.8187 -5.8106 -5.8080
-5.7753 -5.7653 -5.7452 -5.7054 -5.6993 -5.6624 -5.6574 -5.6449
-5.6374 -5.6225 -5.5936 -5.5823 -5.5528 -5.5127 -5.4896 -5.4685
-5.4418 -5.4281 -5.4136 -5.3880 -5.3684 -5.3517 -5.3200 -5.3011
-5.2621 -5.2555 -5.2485 -5.2400 -5.2245 -5.2030 -5.1971 -5.1842
-5.1631 -5.1471 -5.1101 -5.0829 -5.0697 -5.0462 -5.0249 -5.0112
-4.9940 -4.9604 -4.9488 -4.9319 -4.9180 -4.8984 -4.8863 -4.8582
-4.8431 -4.8369 -4.8162 -4.7818 -4.7572 -4.7213 -4.7142 -4.7039
-4.6584 -4.6401 -4.6238 -4.6205 -4.5909 -4.5769 -4.5680 -4.5363
-4.5172 -4.5011 -4.4862 -4.4728 -4.4471 -4.4179 -4.3833 -4.3672
-4.3438 -4.3344 -4.3060 -4.2881 -4.2575 -4.2370 -4.2042 -4.1652
-4.0644 -4.0129 -3.9898 -3.9758 -3.9470 -3.9449 -3.9326 -3.9233
-3.8528 -3.8416 -3.8210 -3.7995 -3.7953 -3.7918 -3.7872 -3.7703
-3.7516 -3.7323 -3.7215 -3.7066 -3.6898 -3.6617 -3.6183 -3.6069
-3.6053 -3.5948 -3.5822 -3.5749 -3.5672 -3.5634 -3.5527 -3.5515
-3.5113 -3.4979 -3.4939 -3.4882 -3.4841 -3.4704 -3.4653 -3.4561
-3.4482 -3.4423 -3.4338 -3.4256 -3.4168 -3.4082 -3.3992 -3.3928
-3.3745 -3.3643 -3.3594 -3.3470 -3.3400 -3.3370 -3.3237 -3.3136
-3.3092 -3.2953 -3.2706 -3.2475 -3.2407 -3.2229 -3.2081 -3.2021
-3.1900 -3.1827 -3.1696 -3.1646 -3.1485 -3.1158 -3.1125 -3.1054
-3.0964 -3.0864 -3.0805 -3.0748 -3.0648 -3.0534 -3.0512 -3.0362
-3.0315 -3.0210 -2.9902 -2.9814 -2.9766 -2.9679 -2.9606 -2.9477
-2.9469 -2.9363 -2.9305 -2.9045 -2.9035 -2.8993 -2.8752 -2.8585
-2.8576 -2.8412 -2.8345 -2.8188 -2.8166 -2.8074 -2.7941 -2.7738
-2.7542 -2.7393 -2.6998 -2.6869 -2.6783 -2.6686 -2.6455 -2.6210
-2.5909 -2.5813 -2.5562 -2.5425 -2.5281 -2.5196 -2.4929 -2.4411
-2.3832 -2.3527 -2.3281 -2.2961
highest occupied level (ev): -2.2961
! total energy = -4295.35272367 Ry
estimated scf accuracy < 1.6E-12 Ry
convergence has been achieved in 9 iterations
ROUTINE_ZERO BEGINNING
check_charge 500.000000000000
zero_current : 199.24s CPU 201.51s WALL ( 13 calls)
ZERO CURRENT CALCULATED
routine_zero : 199.24s CPU 201.51s WALL ( 13 calls)
calcolo_i : 146.11s CPU 158.82s WALL ( 13 calls)
IONIC CURRENT CALCULATED
charge density from previous step
total cpu time spent up to now is 12977.8 secs
Self-consistent Calculation
iteration # 1 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-07, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.11E-09, avg # of iterations = 2.0
total cpu time spent up to now is 13005.2 secs
total energy = -4295.35241718 Ry
estimated scf accuracy < 0.00006620 Ry
iteration # 2 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.62E-09, avg # of iterations = 2.0
total cpu time spent up to now is 13020.9 secs
total energy = -4295.35243108 Ry
estimated scf accuracy < 0.00000721 Ry
iteration # 3 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.21E-10, avg # of iterations = 3.0
total cpu time spent up to now is 13037.4 secs
total energy = -4295.35243277 Ry
estimated scf accuracy < 0.00000110 Ry
iteration # 4 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.10E-10, avg # of iterations = 3.0
total cpu time spent up to now is 13052.9 secs
total energy = -4295.35243298 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 5 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.53E-12, avg # of iterations = 4.0
total cpu time spent up to now is 13069.4 secs
total energy = -4295.35243298 Ry
estimated scf accuracy < 9.5E-09 Ry
iteration # 6 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.47E-13, avg # of iterations = 4.0
total cpu time spent up to now is 13085.6 secs
total energy = -4295.35243298 Ry
estimated scf accuracy < 1.1E-09 Ry
iteration # 7 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.11E-13, avg # of iterations = 4.0
total cpu time spent up to now is 13101.6 secs
total energy = -4295.35243298 Ry
estimated scf accuracy < 1.1E-10 Ry
iteration # 8 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 3.0
total cpu time spent up to now is 13113.6 secs
total energy = -4295.35243298 Ry
estimated scf accuracy < 2.6E-11 Ry
iteration # 9 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 13124.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 (124544 PWs) bands (ev):
-22.4751 -22.2449 -22.2288 -22.2059 -22.1670 -22.0098 -22.0083 -21.9223
-21.9088 -21.8918 -21.7942 -21.7761 -21.7600 -21.7367 -21.7116 -21.6659
-21.6322 -21.6227 -21.6004 -21.5653 -21.5645 -21.5575 -21.5507 -21.5237
-21.5164 -21.4930 -21.4884 -21.4690 -21.4556 -21.4264 -21.4094 -21.3972
-21.3739 -21.3553 -21.3310 -21.3185 -21.3104 -21.2833 -21.2715 -21.2549
-21.2407 -21.2326 -21.2266 -21.2027 -21.1884 -21.1868 -21.1680 -21.1575
-21.1338 -21.1311 -21.1131 -21.0991 -21.0788 -21.0710 -21.0631 -21.0311
-21.0215 -21.0121 -21.0009 -20.9921 -20.9774 -20.9611 -20.9458 -20.9421
-20.9335 -20.9228 -20.9130 -20.8854 -20.8767 -20.8530 -20.8202 -20.8139
-20.8108 -20.7945 -20.7915 -20.7839 -20.7718 -20.7515 -20.7366 -20.7130
-20.7035 -20.7028 -20.6635 -20.6613 -20.6489 -20.6377 -20.6288 -20.6204
-20.6065 -20.5930 -20.5844 -20.5799 -20.5627 -20.5095 -20.4942 -20.4882
-20.4809 -20.4728 -20.4666 -20.4542 -20.3673 -20.3556 -20.3353 -20.3171
-20.2987 -20.2956 -20.2828 -20.2398 -20.2182 -20.2059 -20.2017 -20.1640
-20.1595 -20.0919 -20.0754 -20.0214 -20.0146 -20.0052 -20.0005 -19.9579
-19.8049 -19.7448 -19.5901 -19.4877 -19.3295 -10.5821 -10.1932 -10.1587
-10.1209 -10.0361 -10.0030 -9.9010 -9.8936 -9.8388 -9.7907 -9.7336
-9.6616 -9.6508 -9.6463 -9.6283 -9.6197 -9.5772 -9.5435 -9.5255
-9.4945 -9.4833 -9.4581 -9.4489 -9.4127 -9.3842 -9.3626 -9.3564
-9.3429 -9.3313 -9.3196 -9.3123 -9.3053 -9.2923 -9.2864 -9.2611
-9.2512 -9.2460 -9.2335 -9.2096 -9.2020 -9.1953 -9.1902 -9.1774
-9.1487 -9.1388 -9.1328 -9.1242 -9.0995 -9.0853 -9.0579 -9.0015
-8.9987 -8.9912 -8.9721 -8.9650 -8.9477 -8.9458 -8.9349 -8.9088
-8.8892 -8.8773 -8.8730 -8.8560 -8.8299 -8.8091 -8.7834 -8.7707
-8.7394 -8.7264 -8.7083 -8.6971 -8.6751 -8.6712 -8.6686 -8.6616
-8.6508 -8.6468 -8.6355 -8.6258 -8.6125 -8.6084 -8.5900 -8.5650
-8.5532 -8.5450 -8.5431 -8.5168 -8.4852 -8.4782 -8.4576 -8.4433
-8.4272 -8.4187 -8.4051 -8.3952 -8.3888 -8.3780 -8.3633 -8.3582
-8.3225 -8.2947 -8.2876 -8.2739 -8.2703 -8.2458 -8.2171 -8.2163
-8.1752 -8.1734 -8.1282 -8.1160 -8.0968 -8.0758 -8.0699 -8.0672
-8.0168 -7.9955 -7.9557 -7.9545 -7.8958 -7.8434 -7.8300 -7.6946
-7.5570 -7.4652 -7.0244 -6.9833 -6.8370 -6.7986 -6.7635 -6.7347
-6.7221 -6.6992 -6.6653 -6.6216 -6.5933 -6.5649 -6.5219 -6.5022
-6.4683 -6.4526 -6.4366 -6.3987 -6.3764 -6.3491 -6.3152 -6.2984
-6.2769 -6.2554 -6.2429 -6.2186 -6.2007 -6.1869 -6.1609 -6.1386
-6.1107 -6.0997 -6.0644 -6.0427 -6.0162 -5.9783 -5.9665 -5.9628
-5.9229 -5.9091 -5.8726 -5.8667 -5.8366 -5.8185 -5.8104 -5.8081
-5.7753 -5.7657 -5.7449 -5.7051 -5.6990 -5.6622 -5.6574 -5.6448
-5.6372 -5.6224 -5.5933 -5.5820 -5.5528 -5.5129 -5.4898 -5.4686
-5.4420 -5.4281 -5.4136 -5.3881 -5.3683 -5.3517 -5.3199 -5.3012
-5.2621 -5.2556 -5.2484 -5.2401 -5.2247 -5.2031 -5.1966 -5.1842
-5.1633 -5.1470 -5.1099 -5.0827 -5.0695 -5.0462 -5.0251 -5.0116
-4.9941 -4.9606 -4.9489 -4.9323 -4.9180 -4.8986 -4.8864 -4.8585
-4.8433 -4.8370 -4.8162 -4.7817 -4.7572 -4.7215 -4.7143 -4.7037
-4.6583 -4.6401 -4.6240 -4.6206 -4.5909 -4.5769 -4.5680 -4.5363
-4.5170 -4.5011 -4.4863 -4.4728 -4.4473 -4.4177 -4.3833 -4.3672
-4.3438 -4.3345 -4.3060 -4.2881 -4.2576 -4.2368 -4.2040 -4.1652
-4.0645 -4.0132 -3.9901 -3.9751 -3.9471 -3.9446 -3.9318 -3.9230
-3.8525 -3.8421 -3.8209 -3.7993 -3.7956 -3.7918 -3.7872 -3.7703
-3.7514 -3.7326 -3.7216 -3.7064 -3.6902 -3.6617 -3.6181 -3.6067
-3.6054 -3.5943 -3.5820 -3.5747 -3.5672 -3.5634 -3.5529 -3.5514
-3.5111 -3.4978 -3.4939 -3.4879 -3.4843 -3.4706 -3.4652 -3.4560
-3.4482 -3.4422 -3.4338 -3.4255 -3.4166 -3.4084 -3.3994 -3.3927
-3.3742 -3.3644 -3.3594 -3.3471 -3.3400 -3.3372 -3.3237 -3.3135
-3.3090 -3.2950 -3.2707 -3.2474 -3.2405 -3.2228 -3.2079 -3.2020
-3.1901 -3.1825 -3.1700 -3.1647 -3.1480 -3.1160 -3.1124 -3.1053
-3.0960 -3.0865 -3.0806 -3.0745 -3.0647 -3.0533 -3.0510 -3.0359
-3.0315 -3.0209 -2.9901 -2.9814 -2.9765 -2.9679 -2.9606 -2.9475
-2.9468 -2.9363 -2.9303 -2.9046 -2.9032 -2.8990 -2.8753 -2.8586
-2.8576 -2.8411 -2.8346 -2.8183 -2.8165 -2.8075 -2.7944 -2.7742
-2.7539 -2.7393 -2.6998 -2.6869 -2.6784 -2.6686 -2.6456 -2.6211
-2.5908 -2.5812 -2.5561 -2.5425 -2.5280 -2.5194 -2.4925 -2.4411
-2.3828 -2.3529 -2.3284 -2.2962
highest occupied level (ev): -2.2962
! total energy = -4295.35243298 Ry
estimated scf accuracy < 1.5E-12 Ry
convergence has been achieved in 9 iterations
charge density from previous step
BEGIN: HARTREE & KOHN
check_charge 500.000000000000
check_charge 500.000000000000
check_charge 500.000000000000
hartree_curr : 72.72s CPU 77.05s WALL ( 13 calls)
HARTREE CURRENT CALCULATED
xc_current : 0.81s CPU 0.82s WALL ( 13 calls)
X-C CURRENT CALCULATED
charge density from previous step
project : 5442.40s CPU 5800.82s WALL ( 37 calls)
kohn-first : 7.28s CPU 7.32s WALL ( 37 calls)
kohn-second : 7.25s CPU 7.29s WALL ( 37 calls)
KOHN POLARIZATION 1 COMPLETED
project : 5589.34s CPU 5956.26s WALL ( 38 calls)
kohn-first : 7.47s CPU 7.52s WALL ( 38 calls)
kohn-second : 7.45s CPU 7.49s WALL ( 38 calls)
KOHN POLARIZATION 2 COMPLETED
project : 5739.86s CPU 6114.33s WALL ( 39 calls)
kohn-first : 7.67s CPU 7.72s WALL ( 39 calls)
kohn-second : 7.64s CPU 7.68s WALL ( 39 calls)
KOHN POLARIZATION 3 COMPLETED
kohn_current : 6003.61s CPU 6382.57s WALL ( 13 calls)
KOHN CURRENT CALCULATED
total energy current: 0.927571796887E-02 -0.100502005774E-01 0.120375252495E-01
center of mass velocity of type 1: 0.124183642621E-18 0.231292034381E-18 0.125347864270E-18
center of mass velocity of type 2: 0.360908711366E-19 -0.144557521488E-19 0.395835360853E-19
STEP 953424 92.1061927100000
charge density from previous step
total cpu time spent up to now is 13627.8 secs
Self-consistent Calculation
iteration # 1 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-03, avg # of iterations = 4.0
total cpu time spent up to now is 13649.8 secs
total energy = -4292.60075568 Ry
estimated scf accuracy < 11.35787329 Ry
iteration # 2 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.14E-03, avg # of iterations = 2.0
total cpu time spent up to now is 13665.5 secs
total energy = -4295.03446356 Ry
estimated scf accuracy < 1.11115120 Ry
iteration # 3 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.11E-04, avg # of iterations = 3.0
total cpu time spent up to now is 13682.1 secs
total energy = -4295.28865520 Ry
estimated scf accuracy < 0.17052803 Ry
iteration # 4 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.71E-05, avg # of iterations = 3.0
total cpu time spent up to now is 13697.6 secs
total energy = -4295.32228267 Ry
estimated scf accuracy < 0.00599287 Ry
iteration # 5 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.99E-07, avg # of iterations = 3.0
total cpu time spent up to now is 13713.5 secs
total energy = -4295.32303803 Ry
estimated scf accuracy < 0.00124783 Ry
iteration # 6 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.25E-07, avg # of iterations = 3.0
total cpu time spent up to now is 13729.9 secs
total energy = -4295.32327919 Ry
estimated scf accuracy < 0.00013068 Ry
iteration # 7 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.31E-08, avg # of iterations = 4.0
total cpu time spent up to now is 13745.9 secs
total energy = -4295.32330566 Ry
estimated scf accuracy < 0.00000840 Ry
iteration # 8 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.40E-10, avg # of iterations = 3.0
total cpu time spent up to now is 13762.4 secs
total energy = -4295.32330711 Ry
estimated scf accuracy < 0.00000195 Ry
iteration # 9 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.95E-10, avg # of iterations = 3.0
total cpu time spent up to now is 13777.8 secs
total energy = -4295.32330747 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 10 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.94E-12, avg # of iterations = 4.0
total cpu time spent up to now is 13794.9 secs
total energy = -4295.32330749 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 11 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.85E-12, avg # of iterations = 3.0
total cpu time spent up to now is 13810.9 secs
total energy = -4295.32330750 Ry
estimated scf accuracy < 4.0E-09 Ry
iteration # 12 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.01E-13, avg # of iterations = 3.0
total cpu time spent up to now is 13826.5 secs
total energy = -4295.32330750 Ry
estimated scf accuracy < 1.6E-10 Ry
iteration # 13 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 2.0
total cpu time spent up to now is 13838.6 secs
total energy = -4295.32330750 Ry
estimated scf accuracy < 4.0E-11 Ry
iteration # 14 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 13849.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 (124544 PWs) bands (ev):
-22.3496 -22.2664 -22.1823 -22.0678 -22.0543 -22.0349 -21.9756 -21.9200
-21.9024 -21.8276 -21.7951 -21.7790 -21.7207 -21.6890 -21.6351 -21.6217
-21.6131 -21.5891 -21.5786 -21.5307 -21.5212 -21.5107 -21.4926 -21.4886
-21.4742 -21.4590 -21.4449 -21.4166 -21.3980 -21.3921 -21.3552 -21.3405
-21.3307 -21.3172 -21.3094 -21.2995 -21.2839 -21.2732 -21.2370 -21.2018
-21.1818 -21.1805 -21.1693 -21.1607 -21.1539 -21.1502 -21.1421 -21.1311
-21.1234 -21.1206 -21.0673 -21.0569 -21.0518 -21.0455 -21.0393 -21.0187
-20.9957 -20.9585 -20.9526 -20.9325 -20.9261 -20.8969 -20.8901 -20.8795
-20.8726 -20.8716 -20.8555 -20.8506 -20.8426 -20.8377 -20.8173 -20.8092
-20.8044 -20.7596 -20.7525 -20.7358 -20.7326 -20.7210 -20.7087 -20.6963
-20.6935 -20.6726 -20.6683 -20.6631 -20.6370 -20.6298 -20.6058 -20.5885
-20.5841 -20.5677 -20.5372 -20.5135 -20.4981 -20.4840 -20.4518 -20.4426
-20.4127 -20.4075 -20.4028 -20.3804 -20.3560 -20.3340 -20.3273 -20.3195
-20.3045 -20.3000 -20.2398 -20.2229 -20.1841 -20.1787 -20.1049 -20.0996
-20.0949 -20.0916 -20.0353 -20.0263 -19.9832 -19.9656 -19.8939 -19.8867
-19.8163 -19.7663 -19.7616 -19.7341 -19.2562 -10.6090 -10.0802 -9.9603
-9.8981 -9.8619 -9.8481 -9.8110 -9.8051 -9.7878 -9.7721 -9.6513
-9.6268 -9.6203 -9.6154 -9.5852 -9.5831 -9.5422 -9.5184 -9.5108
-9.5054 -9.4469 -9.4062 -9.3984 -9.3869 -9.3717 -9.3621 -9.3368
-9.3249 -9.2996 -9.2928 -9.2867 -9.2670 -9.2437 -9.2325 -9.2188
-9.2096 -9.1993 -9.1842 -9.1629 -9.1565 -9.1417 -9.1364 -9.1271
-9.1147 -9.0972 -9.0930 -9.0822 -9.0566 -9.0471 -9.0458 -9.0353
-9.0239 -9.0054 -8.9909 -8.9807 -8.9660 -8.9399 -8.9274 -8.9023
-8.8841 -8.8767 -8.8576 -8.8560 -8.8520 -8.8337 -8.8247 -8.8122
-8.7976 -8.7846 -8.7818 -8.7589 -8.7317 -8.7240 -8.6919 -8.6565
-8.6459 -8.6369 -8.6085 -8.5949 -8.5856 -8.5831 -8.5731 -8.5530
-8.5474 -8.5435 -8.5330 -8.5248 -8.5220 -8.4959 -8.4936 -8.4747
-8.4669 -8.4525 -8.4295 -8.3991 -8.3950 -8.3826 -8.3744 -8.3435
-8.3045 -8.2888 -8.2667 -8.2363 -8.2094 -8.1983 -8.1788 -8.1577
-8.1510 -8.1318 -8.1075 -8.0933 -8.0765 -8.0153 -8.0024 -7.9896
-7.9632 -7.9345 -7.9121 -7.8686 -7.7707 -7.7294 -7.7210 -7.6933
-7.5939 -7.5703 -7.1431 -7.0609 -6.9968 -6.8317 -6.7901 -6.7181
-6.7043 -6.6861 -6.6480 -6.6210 -6.5575 -6.5479 -6.5271 -6.4710
-6.4399 -6.4235 -6.3793 -6.3711 -6.3448 -6.3383 -6.3067 -6.2990
-6.2450 -6.2371 -6.2269 -6.2050 -6.1753 -6.1484 -6.1022 -6.0691
-6.0329 -6.0236 -6.0015 -5.9744 -5.9640 -5.9411 -5.8927 -5.8847
-5.8768 -5.8537 -5.8474 -5.8164 -5.7880 -5.7613 -5.7484 -5.7249
-5.7222 -5.6842 -5.6748 -5.6699 -5.6521 -5.6238 -5.6207 -5.6068
-5.6015 -5.5740 -5.5594 -5.5482 -5.5125 -5.5010 -5.4868 -5.4591
-5.4440 -5.4244 -5.3984 -5.3848 -5.3743 -5.3641 -5.3472 -5.3401
-5.3088 -5.3044 -5.2878 -5.2790 -5.2655 -5.2353 -5.2191 -5.1940
-5.1896 -5.1414 -5.1380 -5.1246 -5.1082 -5.0835 -5.0697 -5.0624
-5.0296 -5.0253 -4.9995 -4.9828 -4.9640 -4.9488 -4.9241 -4.8947
-4.8708 -4.8327 -4.8190 -4.8007 -4.7856 -4.7648 -4.7083 -4.6947
-4.6716 -4.6532 -4.6155 -4.6024 -4.5854 -4.5698 -4.5653 -4.5329
-4.5162 -4.4882 -4.4705 -4.4513 -4.4330 -4.4153 -4.4055 -4.3898
-4.3770 -4.3201 -4.2941 -4.2637 -4.2264 -4.1990 -4.1660 -4.1502
-4.1144 -4.0194 -3.9908 -3.9625 -3.9242 -3.9140 -3.8981 -3.8387
-3.8336 -3.8141 -3.7695 -3.7592 -3.7341 -3.7223 -3.7044 -3.6956
-3.6789 -3.6687 -3.6532 -3.6340 -3.6289 -3.6165 -3.6131 -3.5988
-3.5913 -3.5801 -3.5682 -3.5556 -3.5516 -3.5455 -3.5357 -3.5182
-3.5136 -3.5060 -3.4997 -3.4915 -3.4845 -3.4822 -3.4656 -3.4584
-3.4537 -3.4433 -3.4397 -3.4340 -3.4192 -3.4186 -3.4032 -3.3899
-3.3862 -3.3781 -3.3672 -3.3578 -3.3477 -3.3419 -3.3139 -3.3070
-3.3011 -3.2977 -3.2901 -3.2833 -3.2708 -3.2574 -3.2363 -3.2244
-3.2097 -3.1904 -3.1773 -3.1742 -3.1500 -3.1457 -3.1356 -3.1166
-3.1104 -3.0862 -3.0841 -3.0691 -3.0555 -3.0414 -3.0280 -3.0211
-3.0108 -3.0096 -3.0001 -2.9842 -2.9559 -2.9474 -2.9324 -2.9291
-2.9101 -2.9035 -2.8992 -2.8946 -2.8854 -2.8809 -2.8597 -2.8382
-2.8315 -2.8270 -2.8207 -2.8082 -2.8006 -2.7991 -2.7819 -2.7795
-2.7307 -2.7115 -2.7084 -2.6991 -2.6876 -2.6829 -2.6760 -2.6641
-2.6357 -2.6139 -2.5741 -2.5720 -2.5695 -2.5013 -2.4381 -2.4126
-2.3274 -2.2592 -2.2035 -2.1450
highest occupied level (ev): -2.1450
! total energy = -4295.32330750 Ry
estimated scf accuracy < 2.9E-12 Ry
convergence has been achieved in 14 iterations
charge density from previous step
total cpu time spent up to now is 13850.1 secs
Self-consistent Calculation
iteration # 1 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-07, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.27E-09, avg # of iterations = 2.0
total cpu time spent up to now is 13877.8 secs
total energy = -4295.32336673 Ry
estimated scf accuracy < 0.00006854 Ry
iteration # 2 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.85E-09, avg # of iterations = 2.0
total cpu time spent up to now is 13893.5 secs
total energy = -4295.32338123 Ry
estimated scf accuracy < 0.00000843 Ry
iteration # 3 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.43E-10, avg # of iterations = 3.0
total cpu time spent up to now is 13909.9 secs
total energy = -4295.32338324 Ry
estimated scf accuracy < 0.00000123 Ry
iteration # 4 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.23E-10, avg # of iterations = 3.0
total cpu time spent up to now is 13925.2 secs
total energy = -4295.32338347 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 5 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.18E-12, avg # of iterations = 3.0
total cpu time spent up to now is 13941.5 secs
total energy = -4295.32338347 Ry
estimated scf accuracy < 8.4E-09 Ry
iteration # 6 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.45E-13, avg # of iterations = 3.0
total cpu time spent up to now is 13957.4 secs
total energy = -4295.32338347 Ry
estimated scf accuracy < 9.8E-10 Ry
iteration # 7 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 3.0
total cpu time spent up to now is 13973.3 secs
total energy = -4295.32338347 Ry
estimated scf accuracy < 5.4E-11 Ry
iteration # 8 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 2.0
total cpu time spent up to now is 13985.0 secs
total energy = -4295.32338347 Ry
estimated scf accuracy < 1.4E-11 Ry
iteration # 9 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 13995.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 (124544 PWs) bands (ev):
-22.3469 -22.2657 -22.1813 -22.0665 -22.0538 -22.0344 -21.9754 -21.9198
-21.9026 -21.8262 -21.7971 -21.7793 -21.7212 -21.6883 -21.6342 -21.6212
-21.6144 -21.5895 -21.5791 -21.5305 -21.5213 -21.5107 -21.4924 -21.4884
-21.4744 -21.4586 -21.4448 -21.4166 -21.3978 -21.3924 -21.3561 -21.3405
-21.3314 -21.3175 -21.3099 -21.2987 -21.2833 -21.2732 -21.2371 -21.2019
-21.1824 -21.1807 -21.1697 -21.1611 -21.1537 -21.1498 -21.1419 -21.1318
-21.1240 -21.1211 -21.0672 -21.0563 -21.0518 -21.0457 -21.0389 -21.0196
-20.9963 -20.9587 -20.9526 -20.9320 -20.9250 -20.8967 -20.8904 -20.8795
-20.8729 -20.8717 -20.8555 -20.8509 -20.8428 -20.8375 -20.8172 -20.8086
-20.8026 -20.7601 -20.7527 -20.7362 -20.7330 -20.7214 -20.7089 -20.6964
-20.6937 -20.6730 -20.6684 -20.6631 -20.6367 -20.6300 -20.6055 -20.5883
-20.5851 -20.5682 -20.5366 -20.5125 -20.4980 -20.4827 -20.4521 -20.4424
-20.4145 -20.4079 -20.4024 -20.3808 -20.3549 -20.3343 -20.3275 -20.3192
-20.3049 -20.2999 -20.2415 -20.2236 -20.1840 -20.1794 -20.1053 -20.0998
-20.0961 -20.0921 -20.0348 -20.0247 -19.9846 -19.9667 -19.8920 -19.8857
-19.8149 -19.7676 -19.7610 -19.7338 -19.2539 -10.6084 -10.0783 -9.9616
-9.8962 -9.8616 -9.8480 -9.8113 -9.8051 -9.7887 -9.7720 -9.6514
-9.6266 -9.6209 -9.6153 -9.5858 -9.5830 -9.5416 -9.5184 -9.5104
-9.5055 -9.4469 -9.4066 -9.3977 -9.3870 -9.3716 -9.3618 -9.3368
-9.3249 -9.2997 -9.2929 -9.2868 -9.2675 -9.2432 -9.2321 -9.2190
-9.2096 -9.1994 -9.1838 -9.1632 -9.1566 -9.1419 -9.1367 -9.1270
-9.1145 -9.0974 -9.0930 -9.0819 -9.0568 -9.0469 -9.0459 -9.0351
-9.0237 -9.0050 -8.9907 -8.9805 -8.9652 -8.9395 -8.9269 -8.9035
-8.8836 -8.8763 -8.8577 -8.8561 -8.8518 -8.8338 -8.8252 -8.8129
-8.7978 -8.7851 -8.7820 -8.7593 -8.7323 -8.7248 -8.6929 -8.6563
-8.6439 -8.6368 -8.6089 -8.5944 -8.5859 -8.5835 -8.5737 -8.5540
-8.5478 -8.5449 -8.5334 -8.5250 -8.5224 -8.4955 -8.4937 -8.4745
-8.4673 -8.4530 -8.4295 -8.3993 -8.3950 -8.3829 -8.3736 -8.3444
-8.3049 -8.2883 -8.2667 -8.2368 -8.2098 -8.1985 -8.1792 -8.1576
-8.1512 -8.1314 -8.1076 -8.0941 -8.0765 -8.0151 -8.0012 -7.9896
-7.9626 -7.9345 -7.9120 -7.8688 -7.7701 -7.7299 -7.7209 -7.6921
-7.5945 -7.5700 -7.1434 -7.0602 -6.9964 -6.8319 -6.7903 -6.7181
-6.7044 -6.6859 -6.6479 -6.6208 -6.5575 -6.5475 -6.5271 -6.4710
-6.4398 -6.4236 -6.3791 -6.3709 -6.3444 -6.3380 -6.3065 -6.2990
-6.2444 -6.2371 -6.2269 -6.2052 -6.1751 -6.1484 -6.1020 -6.0694
-6.0327 -6.0238 -6.0015 -5.9744 -5.9641 -5.9408 -5.8926 -5.8846
-5.8768 -5.8535 -5.8474 -5.8163 -5.7880 -5.7610 -5.7485 -5.7250
-5.7221 -5.6843 -5.6748 -5.6699 -5.6521 -5.6238 -5.6208 -5.6069
-5.6015 -5.5740 -5.5594 -5.5478 -5.5124 -5.5010 -5.4870 -5.4592
-5.4440 -5.4246 -5.3981 -5.3850 -5.3743 -5.3640 -5.3472 -5.3400
-5.3087 -5.3043 -5.2877 -5.2789 -5.2656 -5.2352 -5.2186 -5.1939
-5.1895 -5.1415 -5.1383 -5.1248 -5.1082 -5.0836 -5.0698 -5.0626
-5.0300 -5.0253 -4.9996 -4.9828 -4.9640 -4.9488 -4.9241 -4.8948
-4.8707 -4.8328 -4.8190 -4.8009 -4.7853 -4.7648 -4.7085 -4.6944
-4.6718 -4.6536 -4.6158 -4.6025 -4.5855 -4.5700 -4.5655 -4.5332
-4.5162 -4.4880 -4.4705 -4.4515 -4.4332 -4.4153 -4.4058 -4.3897
-4.3769 -4.3203 -4.2939 -4.2633 -4.2262 -4.1991 -4.1662 -4.1505
-4.1142 -4.0194 -3.9899 -3.9623 -3.9240 -3.9137 -3.8980 -3.8387
-3.8336 -3.8143 -3.7689 -3.7593 -3.7343 -3.7224 -3.7048 -3.6957
-3.6789 -3.6691 -3.6531 -3.6341 -3.6289 -3.6165 -3.6134 -3.5988
-3.5911 -3.5803 -3.5685 -3.5556 -3.5518 -3.5457 -3.5354 -3.5181
-3.5134 -3.5062 -3.4997 -3.4914 -3.4845 -3.4819 -3.4654 -3.4583
-3.4537 -3.4433 -3.4395 -3.4342 -3.4190 -3.4185 -3.4030 -3.3898
-3.3860 -3.3782 -3.3671 -3.3578 -3.3477 -3.3420 -3.3140 -3.3073
-3.3011 -3.2978 -3.2902 -3.2829 -3.2708 -3.2574 -3.2366 -3.2246
-3.2096 -3.1905 -3.1776 -3.1742 -3.1503 -3.1461 -3.1358 -3.1168
-3.1103 -3.0862 -3.0843 -3.0690 -3.0555 -3.0418 -3.0284 -3.0212
-3.0109 -3.0097 -3.0004 -2.9845 -2.9556 -2.9474 -2.9327 -2.9293
-2.9104 -2.9040 -2.8994 -2.8948 -2.8856 -2.8813 -2.8597 -2.8384
-2.8314 -2.8272 -2.8206 -2.8081 -2.8004 -2.7989 -2.7817 -2.7797
-2.7310 -2.7114 -2.7081 -2.6982 -2.6875 -2.6829 -2.6764 -2.6640
-2.6352 -2.6132 -2.5742 -2.5718 -2.5699 -2.5022 -2.4378 -2.4120
-2.3272 -2.2585 -2.2030 -2.1445
highest occupied level (ev): -2.1445
! total energy = -4295.32338347 Ry
estimated scf accuracy < 8.8E-13 Ry
convergence has been achieved in 9 iterations
ROUTINE_ZERO BEGINNING
check_charge 500.000000000000
zero_current : 214.59s CPU 217.02s WALL ( 14 calls)
ZERO CURRENT CALCULATED
routine_zero : 214.59s CPU 217.02s WALL ( 14 calls)
calcolo_i : 157.33s CPU 171.00s WALL ( 14 calls)
IONIC CURRENT CALCULATED
charge density from previous step
total cpu time spent up to now is 14024.1 secs
Self-consistent Calculation
iteration # 1 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-07, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.26E-09, avg # of iterations = 2.0
total cpu time spent up to now is 14051.8 secs
total energy = -4295.32342572 Ry
estimated scf accuracy < 0.00006856 Ry
iteration # 2 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.86E-09, avg # of iterations = 2.0
total cpu time spent up to now is 14067.4 secs
total energy = -4295.32344023 Ry
estimated scf accuracy < 0.00000845 Ry
iteration # 3 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.45E-10, avg # of iterations = 3.0
total cpu time spent up to now is 14083.7 secs
total energy = -4295.32344225 Ry
estimated scf accuracy < 0.00000123 Ry
iteration # 4 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.23E-10, avg # of iterations = 3.0
total cpu time spent up to now is 14098.9 secs
total energy = -4295.32344247 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 5 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.19E-12, avg # of iterations = 3.0
total cpu time spent up to now is 14115.1 secs
total energy = -4295.32344248 Ry
estimated scf accuracy < 8.5E-09 Ry
iteration # 6 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.50E-13, avg # of iterations = 3.0
total cpu time spent up to now is 14130.9 secs
total energy = -4295.32344248 Ry
estimated scf accuracy < 9.9E-10 Ry
iteration # 7 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 3.0
total cpu time spent up to now is 14146.7 secs
total energy = -4295.32344248 Ry
estimated scf accuracy < 5.4E-11 Ry
iteration # 8 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 2.0
total cpu time spent up to now is 14158.4 secs
total energy = -4295.32344248 Ry
estimated scf accuracy < 1.4E-11 Ry
iteration # 9 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 14169.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 (124544 PWs) bands (ev):
-22.3441 -22.2650 -22.1803 -22.0652 -22.0533 -22.0339 -21.9752 -21.9196
-21.9028 -21.8247 -21.7990 -21.7796 -21.7217 -21.6877 -21.6334 -21.6207
-21.6157 -21.5899 -21.5796 -21.5303 -21.5215 -21.5107 -21.4922 -21.4882
-21.4745 -21.4582 -21.4446 -21.4166 -21.3978 -21.3924 -21.3570 -21.3406
-21.3322 -21.3177 -21.3104 -21.2979 -21.2828 -21.2731 -21.2372 -21.2021
-21.1829 -21.1809 -21.1701 -21.1615 -21.1536 -21.1494 -21.1417 -21.1324
-21.1247 -21.1217 -21.0671 -21.0558 -21.0518 -21.0458 -21.0385 -21.0205
-20.9970 -20.9591 -20.9525 -20.9315 -20.9239 -20.8965 -20.8906 -20.8795
-20.8734 -20.8717 -20.8554 -20.8512 -20.8430 -20.8373 -20.8171 -20.8081
-20.8007 -20.7608 -20.7528 -20.7367 -20.7333 -20.7218 -20.7092 -20.6964
-20.6938 -20.6733 -20.6684 -20.6630 -20.6364 -20.6302 -20.6052 -20.5884
-20.5858 -20.5688 -20.5359 -20.5116 -20.4978 -20.4815 -20.4525 -20.4421
-20.4165 -20.4085 -20.4018 -20.3811 -20.3538 -20.3346 -20.3278 -20.3189
-20.3053 -20.2998 -20.2431 -20.2243 -20.1840 -20.1800 -20.1059 -20.1000
-20.0973 -20.0925 -20.0343 -20.0231 -19.9859 -19.9678 -19.8901 -19.8848
-19.8136 -19.7689 -19.7604 -19.7335 -19.2516 -10.6078 -10.0763 -9.9629
-9.8943 -9.8614 -9.8480 -9.8115 -9.8050 -9.7895 -9.7718 -9.6516
-9.6265 -9.6216 -9.6152 -9.5865 -9.5828 -9.5410 -9.5184 -9.5100
-9.5057 -9.4469 -9.4070 -9.3970 -9.3871 -9.3714 -9.3614 -9.3368
-9.3248 -9.2998 -9.2931 -9.2869 -9.2679 -9.2427 -9.2317 -9.2193
-9.2095 -9.1996 -9.1835 -9.1634 -9.1567 -9.1420 -9.1369 -9.1270
-9.1142 -9.0976 -9.0931 -9.0815 -9.0570 -9.0471 -9.0456 -9.0349
-9.0234 -9.0046 -8.9904 -8.9803 -8.9643 -8.9391 -8.9264 -8.9047
-8.8832 -8.8758 -8.8580 -8.8562 -8.8515 -8.8340 -8.8257 -8.8135
-8.7979 -8.7856 -8.7822 -8.7596 -8.7329 -8.7256 -8.6939 -8.6563
-8.6419 -8.6368 -8.6093 -8.5939 -8.5863 -8.5839 -8.5742 -8.5551
-8.5483 -8.5461 -8.5338 -8.5253 -8.5227 -8.4952 -8.4936 -8.4744
-8.4678 -8.4535 -8.4296 -8.3994 -8.3950 -8.3832 -8.3728 -8.3453
-8.3053 -8.2878 -8.2666 -8.2373 -8.2102 -8.1986 -8.1795 -8.1576
-8.1513 -8.1310 -8.1078 -8.0949 -8.0765 -8.0150 -8.0000 -7.9894
-7.9620 -7.9344 -7.9119 -7.8689 -7.7694 -7.7305 -7.7206 -7.6909
-7.5951 -7.5698 -7.1436 -7.0594 -6.9960 -6.8321 -6.7906 -6.7181
-6.7045 -6.6857 -6.6478 -6.6207 -6.5576 -6.5471 -6.5271 -6.4709
-6.4398 -6.4237 -6.3789 -6.3706 -6.3440 -6.3377 -6.3063 -6.2990
-6.2437 -6.2371 -6.2270 -6.2053 -6.1749 -6.1484 -6.1019 -6.0696
-6.0325 -6.0241 -6.0014 -5.9744 -5.9642 -5.9405 -5.8925 -5.8845
-5.8767 -5.8533 -5.8473 -5.8162 -5.7880 -5.7607 -5.7486 -5.7251
-5.7221 -5.6844 -5.6748 -5.6699 -5.6521 -5.6237 -5.6209 -5.6070
-5.6016 -5.5740 -5.5593 -5.5473 -5.5122 -5.5010 -5.4872 -5.4594
-5.4440 -5.4248 -5.3979 -5.3852 -5.3744 -5.3639 -5.3472 -5.3400
-5.3086 -5.3042 -5.2877 -5.2787 -5.2657 -5.2352 -5.2181 -5.1938
-5.1894 -5.1415 -5.1385 -5.1250 -5.1081 -5.0836 -5.0700 -5.0628
-5.0303 -5.0252 -4.9996 -4.9828 -4.9640 -4.9487 -4.9241 -4.8948
-4.8707 -4.8329 -4.8190 -4.8010 -4.7851 -4.7648 -4.7087 -4.6941
-4.6719 -4.6540 -4.6160 -4.6026 -4.5857 -4.5701 -4.5656 -4.5336
-4.5162 -4.4878 -4.4705 -4.4516 -4.4333 -4.4152 -4.4062 -4.3895
-4.3767 -4.3205 -4.2937 -4.2630 -4.2260 -4.1992 -4.1664 -4.1507
-4.1140 -4.0193 -3.9890 -3.9621 -3.9238 -3.9134 -3.8979 -3.8388
-3.8336 -3.8145 -3.7684 -3.7594 -3.7344 -3.7224 -3.7051 -3.6958
-3.6789 -3.6695 -3.6529 -3.6342 -3.6289 -3.6166 -3.6136 -3.5988
-3.5910 -3.5806 -3.5687 -3.5556 -3.5519 -3.5458 -3.5351 -3.5180
-3.5133 -3.5065 -3.4997 -3.4912 -3.4845 -3.4816 -3.4652 -3.4583
-3.4538 -3.4432 -3.4393 -3.4343 -3.4190 -3.4184 -3.4028 -3.3898
-3.3858 -3.3783 -3.3670 -3.3578 -3.3477 -3.3421 -3.3141 -3.3075
-3.3011 -3.2980 -3.2903 -3.2825 -3.2708 -3.2574 -3.2370 -3.2248
-3.2096 -3.1907 -3.1778 -3.1742 -3.1505 -3.1464 -3.1360 -3.1171
-3.1103 -3.0863 -3.0845 -3.0689 -3.0554 -3.0423 -3.0287 -3.0213
-3.0109 -3.0099 -3.0007 -2.9849 -2.9553 -2.9474 -2.9330 -2.9295
-2.9107 -2.9044 -2.8996 -2.8949 -2.8859 -2.8816 -2.8598 -2.8387
-2.8313 -2.8273 -2.8206 -2.8081 -2.8004 -2.7986 -2.7814 -2.7799
-2.7313 -2.7114 -2.7079 -2.6973 -2.6874 -2.6828 -2.6768 -2.6639
-2.6348 -2.6125 -2.5743 -2.5716 -2.5702 -2.5031 -2.4374 -2.4114
-2.3269 -2.2579 -2.2025 -2.1440
highest occupied level (ev): -2.1440
! total energy = -4295.32344248 Ry
estimated scf accuracy < 8.8E-13 Ry
convergence has been achieved in 9 iterations
charge density from previous step
BEGIN: HARTREE & KOHN
check_charge 500.000000000000
check_charge 500.000000000000
check_charge 500.000000000000
hartree_curr : 78.32s CPU 82.97s WALL ( 14 calls)
HARTREE CURRENT CALCULATED
xc_current : 0.87s CPU 0.88s WALL ( 14 calls)
X-C CURRENT CALCULATED
charge density from previous step
project : 5887.16s CPU 6270.36s WALL ( 40 calls)
kohn-first : 7.86s CPU 7.91s WALL ( 40 calls)
kohn-second : 7.84s CPU 7.88s WALL ( 40 calls)
KOHN POLARIZATION 1 COMPLETED
project : 6034.13s CPU 6426.24s WALL ( 41 calls)
kohn-first : 8.06s CPU 8.11s WALL ( 41 calls)
kohn-second : 8.03s CPU 8.08s WALL ( 41 calls)
KOHN POLARIZATION 2 COMPLETED
project : 6182.72s CPU 6584.71s WALL ( 42 calls)
kohn-first : 8.25s CPU 8.30s WALL ( 42 calls)
kohn-second : 8.22s CPU 8.27s WALL ( 42 calls)
KOHN POLARIZATION 3 COMPLETED
kohn_current : 6466.79s CPU 6873.64s WALL ( 14 calls)
KOHN CURRENT CALCULATED
total energy current: -0.147697600493E-01 -0.774267364640E-02 -0.241697223460E-01
center of mass velocity of type 1: -0.667487079086E-19 0.253800319606E-18 0.521959372890E-19
center of mass velocity of type 2: 0.545243805881E-19 -0.240605807577E-19 0.439493672712E-19
STEP 953456 92.1092888800000
charge density from previous step
total cpu time spent up to now is 14669.2 secs
Self-consistent Calculation
iteration # 1 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-03, avg # of iterations = 4.0
total cpu time spent up to now is 14691.4 secs
total energy = -4292.53554868 Ry
estimated scf accuracy < 11.62709588 Ry
iteration # 2 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.16E-03, avg # of iterations = 2.0
total cpu time spent up to now is 14707.1 secs
total energy = -4295.03476907 Ry
estimated scf accuracy < 1.21678255 Ry
iteration # 3 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.22E-04, avg # of iterations = 3.0
total cpu time spent up to now is 14723.6 secs
total energy = -4295.31487008 Ry
estimated scf accuracy < 0.18563530 Ry
iteration # 4 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.86E-05, avg # of iterations = 3.0
total cpu time spent up to now is 14739.2 secs
total energy = -4295.35144740 Ry
estimated scf accuracy < 0.00654713 Ry
iteration # 5 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.55E-07, avg # of iterations = 4.0
total cpu time spent up to now is 14755.8 secs
total energy = -4295.35231251 Ry
estimated scf accuracy < 0.00169701 Ry
iteration # 6 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.70E-07, avg # of iterations = 3.0
total cpu time spent up to now is 14771.7 secs
total energy = -4295.35264293 Ry
estimated scf accuracy < 0.00018786 Ry
iteration # 7 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.88E-08, avg # of iterations = 4.0
total cpu time spent up to now is 14786.9 secs
total energy = -4295.35268170 Ry
estimated scf accuracy < 0.00002026 Ry
iteration # 8 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.03E-09, avg # of iterations = 4.0
total cpu time spent up to now is 14803.1 secs
total energy = -4295.35268618 Ry
estimated scf accuracy < 0.00000558 Ry
iteration # 9 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.58E-10, avg # of iterations = 3.0
total cpu time spent up to now is 14817.6 secs
total energy = -4295.35268711 Ry
estimated scf accuracy < 0.00000021 Ry
iteration # 10 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.07E-11, avg # of iterations = 3.0
total cpu time spent up to now is 14835.0 secs
total energy = -4295.35268718 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 11 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.56E-12, avg # of iterations = 3.0
total cpu time spent up to now is 14850.4 secs
total energy = -4295.35268719 Ry
estimated scf accuracy < 5.9E-09 Ry
iteration # 12 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.95E-13, avg # of iterations = 3.0
total cpu time spent up to now is 14867.0 secs
total energy = -4295.35268719 Ry
estimated scf accuracy < 7.4E-10 Ry
iteration # 13 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 2.0
total cpu time spent up to now is 14882.1 secs
total energy = -4295.35268719 Ry
estimated scf accuracy < 9.8E-11 Ry
iteration # 14 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 2.0
total cpu time spent up to now is 14893.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 (124544 PWs) bands (ev):
-22.3057 -22.2943 -22.2493 -22.2288 -22.1936 -22.0357 -21.9459 -21.8898
-21.7793 -21.7652 -21.7383 -21.7256 -21.6752 -21.6675 -21.6628 -21.6391
-21.6350 -21.6145 -21.5871 -21.5787 -21.5620 -21.5253 -21.5207 -21.5039
-21.4840 -21.4749 -21.4300 -21.4183 -21.4065 -21.4018 -21.3884 -21.3815
-21.3756 -21.3663 -21.3360 -21.3172 -21.3102 -21.2993 -21.2962 -21.2876
-21.2795 -21.2703 -21.2401 -21.2207 -21.2137 -21.2013 -21.1928 -21.1807
-21.1649 -21.1418 -21.1381 -21.1208 -21.1105 -21.0917 -21.0828 -21.0731
-21.0709 -21.0671 -21.0226 -21.0052 -20.9990 -20.9937 -20.9639 -20.9599
-20.9496 -20.9277 -20.9092 -20.8878 -20.8707 -20.8459 -20.8406 -20.8198
-20.8051 -20.8000 -20.7941 -20.7847 -20.7524 -20.7469 -20.7414 -20.7327
-20.7233 -20.6999 -20.6788 -20.6698 -20.6626 -20.6485 -20.6135 -20.5977
-20.5923 -20.5776 -20.5734 -20.5490 -20.5289 -20.4996 -20.4953 -20.4824
-20.4496 -20.4446 -20.4422 -20.4222 -20.4019 -20.3963 -20.3876 -20.3320
-20.3124 -20.3097 -20.3024 -20.2978 -20.2914 -20.2841 -20.2503 -20.2205
-20.2069 -20.1744 -20.1429 -20.0378 -19.8001 -19.7475 -19.7154 -19.7004
-19.6799 -19.6232 -19.6149 -19.5219 -19.4965 -10.4166 -10.2849 -10.2297
-10.1233 -9.9905 -9.9813 -9.9110 -9.8898 -9.8668 -9.8348 -9.7771
-9.7707 -9.7089 -9.6819 -9.6210 -9.6190 -9.6021 -9.5616 -9.5516
-9.5193 -9.4913 -9.4797 -9.4684 -9.4622 -9.4489 -9.4439 -9.4404
-9.3735 -9.3481 -9.3218 -9.3178 -9.3025 -9.2592 -9.2397 -9.2336
-9.2261 -9.2115 -9.1920 -9.1791 -9.1582 -9.1490 -9.1394 -9.1238
-9.1210 -9.1129 -9.1061 -9.0949 -9.0878 -9.0492 -9.0336 -9.0206
-9.0161 -9.0075 -8.9953 -8.9903 -8.9715 -8.9666 -8.9585 -8.9522
-8.9479 -8.9341 -8.9142 -8.8962 -8.8875 -8.8778 -8.8682 -8.8483
-8.8440 -8.8343 -8.8219 -8.8178 -8.8113 -8.8040 -8.7972 -8.7901
-8.7779 -8.7630 -8.7502 -8.7440 -8.7276 -8.7153 -8.7029 -8.6641
-8.6189 -8.5935 -8.5819 -8.5750 -8.5505 -8.5303 -8.5230 -8.5143
-8.5034 -8.4951 -8.4844 -8.4664 -8.4528 -8.4313 -8.4136 -8.4068
-8.3885 -8.3540 -8.2939 -8.2816 -8.2791 -8.2711 -8.2410 -8.2206
-8.2114 -8.2017 -8.1705 -8.1608 -8.1286 -8.0424 -8.0396 -8.0072
-7.9236 -7.8496 -7.8275 -7.8157 -7.7671 -7.6882 -7.6762 -7.6072
-7.5705 -7.1413 -7.1286 -6.9410 -6.8735 -6.8344 -6.7656 -6.7221
-6.7188 -6.6261 -6.5960 -6.5486 -6.5299 -6.5243 -6.4930 -6.4269
-6.4207 -6.3981 -6.3958 -6.3715 -6.2936 -6.2781 -6.2674 -6.2393
-6.2123 -6.1971 -6.1785 -6.1503 -6.1109 -6.0915 -6.0555 -6.0427
-6.0172 -5.9881 -5.9816 -5.9471 -5.9461 -5.9133 -5.8982 -5.8787
-5.8597 -5.8513 -5.8441 -5.8103 -5.7938 -5.7855 -5.7661 -5.7580
-5.7464 -5.7224 -5.7157 -5.7079 -5.6753 -5.6520 -5.6443 -5.6251
-5.6010 -5.5870 -5.5595 -5.5513 -5.5254 -5.5215 -5.4904 -5.4503
-5.4338 -5.4201 -5.3960 -5.3870 -5.3582 -5.3420 -5.3260 -5.3247
-5.3088 -5.2534 -5.2496 -5.2223 -5.1869 -5.1784 -5.1717 -5.1597
-5.1329 -5.1316 -5.1161 -5.0974 -5.0777 -5.0714 -5.0338 -5.0257
-5.0195 -5.0110 -4.9934 -4.9640 -4.9527 -4.9272 -4.9057 -4.8877
-4.8812 -4.8516 -4.8430 -4.8030 -4.7918 -4.7707 -4.7570 -4.7550
-4.7418 -4.7302 -4.7233 -4.6750 -4.6619 -4.6315 -4.6062 -4.5677
-4.5669 -4.5416 -4.5080 -4.4818 -4.4232 -4.4085 -4.3906 -4.3394
-4.3097 -4.2843 -4.2559 -4.2392 -4.2021 -4.1446 -4.1319 -4.0826
-4.0585 -4.0427 -4.0192 -4.0001 -3.9567 -3.8981 -3.8774 -3.8678
-3.8413 -3.8198 -3.8148 -3.7881 -3.7855 -3.7679 -3.7444 -3.7238
-3.7059 -3.6886 -3.6795 -3.6742 -3.6653 -3.6320 -3.6312 -3.6123
-3.6033 -3.5941 -3.5875 -3.5766 -3.5721 -3.5672 -3.5651 -3.5556
-3.5424 -3.5274 -3.5216 -3.5093 -3.5029 -3.4893 -3.4887 -3.4686
-3.4657 -3.4587 -3.4440 -3.4402 -3.4334 -3.4184 -3.4148 -3.4065
-3.3863 -3.3841 -3.3666 -3.3561 -3.3515 -3.3392 -3.3314 -3.3232
-3.3142 -3.2928 -3.2888 -3.2791 -3.2700 -3.2611 -3.2502 -3.2471
-3.2387 -3.2376 -3.2122 -3.2078 -3.1985 -3.1864 -3.1710 -3.1597
-3.1501 -3.1493 -3.1336 -3.1182 -3.1100 -3.0859 -3.0825 -3.0730
-3.0536 -3.0520 -3.0450 -3.0386 -3.0322 -3.0198 -3.0120 -3.0076
-2.9963 -2.9745 -2.9679 -2.9541 -2.9502 -2.9498 -2.9319 -2.9266
-2.8980 -2.8421 -2.8261 -2.8139 -2.8014 -2.7887 -2.7524 -2.7278
-2.7269 -2.7112 -2.7053 -2.6727 -2.6696 -2.6630 -2.6369 -2.5968
-2.5420 -2.4970 -2.4857 -2.4754 -2.4510 -2.4137 -2.3719 -2.3608
-2.3156 -2.2837 -2.2719 -2.0458
highest occupied level (ev): -2.0458
! total energy = -4295.35268719 Ry
estimated scf accuracy < 8.8E-12 Ry
convergence has been achieved in 14 iterations
charge density from previous step
total cpu time spent up to now is 14894.6 secs
Self-consistent Calculation
iteration # 1 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-07, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.35E-09, avg # of iterations = 2.0
total cpu time spent up to now is 14922.2 secs
total energy = -4295.35270707 Ry
estimated scf accuracy < 0.00006927 Ry
iteration # 2 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.93E-09, avg # of iterations = 2.0
total cpu time spent up to now is 14938.0 secs
total energy = -4295.35272187 Ry
estimated scf accuracy < 0.00000846 Ry
iteration # 3 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.46E-10, avg # of iterations = 3.0
total cpu time spent up to now is 14954.5 secs
total energy = -4295.35272385 Ry
estimated scf accuracy < 0.00000121 Ry
iteration # 4 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.21E-10, avg # of iterations = 3.0
total cpu time spent up to now is 14970.0 secs
total energy = -4295.35272407 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 5 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.55E-12, avg # of iterations = 3.0
total cpu time spent up to now is 14986.3 secs
total energy = -4295.35272408 Ry
estimated scf accuracy < 8.8E-09 Ry
iteration # 6 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.79E-13, avg # of iterations = 3.0
total cpu time spent up to now is 15002.1 secs
total energy = -4295.35272408 Ry
estimated scf accuracy < 9.5E-10 Ry
iteration # 7 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 4.0
total cpu time spent up to now is 15018.3 secs
total energy = -4295.35272408 Ry
estimated scf accuracy < 6.5E-11 Ry
iteration # 8 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 2.0
total cpu time spent up to now is 15030.1 secs
total energy = -4295.35272408 Ry
estimated scf accuracy < 1.9E-11 Ry
iteration # 9 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 15040.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 (124544 PWs) bands (ev):
-22.3057 -22.2955 -22.2497 -22.2276 -22.1949 -22.0363 -21.9461 -21.8907
-21.7800 -21.7670 -21.7391 -21.7252 -21.6754 -21.6676 -21.6630 -21.6400
-21.6351 -21.6147 -21.5872 -21.5791 -21.5622 -21.5256 -21.5210 -21.5029
-21.4840 -21.4753 -21.4307 -21.4187 -21.4070 -21.4017 -21.3884 -21.3812
-21.3753 -21.3663 -21.3362 -21.3177 -21.3107 -21.3003 -21.2960 -21.2872
-21.2792 -21.2703 -21.2401 -21.2202 -21.2137 -21.2013 -21.1924 -21.1804
-21.1647 -21.1417 -21.1372 -21.1203 -21.1106 -21.0916 -21.0829 -21.0733
-21.0707 -21.0670 -21.0223 -21.0053 -20.9983 -20.9938 -20.9639 -20.9600
-20.9495 -20.9276 -20.9093 -20.8880 -20.8708 -20.8464 -20.8407 -20.8205
-20.8046 -20.8001 -20.7937 -20.7841 -20.7522 -20.7469 -20.7412 -20.7327
-20.7230 -20.6998 -20.6789 -20.6693 -20.6621 -20.6492 -20.6133 -20.5973
-20.5914 -20.5773 -20.5729 -20.5493 -20.5282 -20.4995 -20.4950 -20.4832
-20.4500 -20.4450 -20.4424 -20.4224 -20.4022 -20.3951 -20.3870 -20.3322
-20.3130 -20.3109 -20.3027 -20.2982 -20.2915 -20.2851 -20.2511 -20.2200
-20.2062 -20.1728 -20.1446 -20.0378 -19.8007 -19.7485 -19.7166 -19.7003
-19.6814 -19.6237 -19.6147 -19.5226 -19.4986 -10.4163 -10.2834 -10.2316
-10.1242 -9.9914 -9.9822 -9.9114 -9.8912 -9.8679 -9.8348 -9.7786
-9.7709 -9.7092 -9.6820 -9.6216 -9.6192 -9.6009 -9.5614 -9.5515
-9.5196 -9.4909 -9.4802 -9.4679 -9.4619 -9.4488 -9.4443 -9.4405
-9.3729 -9.3490 -9.3218 -9.3177 -9.3019 -9.2592 -9.2401 -9.2333
-9.2261 -9.2106 -9.1919 -9.1792 -9.1583 -9.1491 -9.1400 -9.1240
-9.1213 -9.1134 -9.1061 -9.0954 -9.0883 -9.0491 -9.0340 -9.0203
-9.0162 -9.0075 -8.9955 -8.9904 -8.9716 -8.9673 -8.9584 -8.9521
-8.9481 -8.9342 -8.9146 -8.8969 -8.8880 -8.8780 -8.8686 -8.8486
-8.8441 -8.8347 -8.8216 -8.8178 -8.8114 -8.8043 -8.7975 -8.7903
-8.7780 -8.7628 -8.7500 -8.7443 -8.7277 -8.7155 -8.7029 -8.6631
-8.6182 -8.5934 -8.5821 -8.5750 -8.5501 -8.5305 -8.5221 -8.5144
-8.5033 -8.4950 -8.4846 -8.4667 -8.4530 -8.4312 -8.4142 -8.4076
-8.3887 -8.3548 -8.2946 -8.2822 -8.2791 -8.2714 -8.2414 -8.2207
-8.2113 -8.2017 -8.1701 -8.1601 -8.1298 -8.0428 -8.0402 -8.0076
-7.9248 -7.8494 -7.8272 -7.8160 -7.7663 -7.6881 -7.6772 -7.6078
-7.5708 -7.1410 -7.1279 -6.9411 -6.8738 -6.8343 -6.7658 -6.7220
-6.7186 -6.6259 -6.5958 -6.5485 -6.5301 -6.5245 -6.4930 -6.4268
-6.4205 -6.3981 -6.3958 -6.3713 -6.2935 -6.2780 -6.2672 -6.2391
-6.2123 -6.1972 -6.1784 -6.1502 -6.1106 -6.0914 -6.0556 -6.0425
-6.0172 -5.9880 -5.9815 -5.9472 -5.9459 -5.9134 -5.8982 -5.8787
-5.8597 -5.8512 -5.8441 -5.8103 -5.7938 -5.7854 -5.7662 -5.7581
-5.7463 -5.7224 -5.7157 -5.7079 -5.6753 -5.6521 -5.6442 -5.6251
-5.6008 -5.5870 -5.5594 -5.5511 -5.5253 -5.5212 -5.4905 -5.4503
-5.4339 -5.4201 -5.3960 -5.3869 -5.3581 -5.3420 -5.3258 -5.3248
-5.3088 -5.2534 -5.2497 -5.2223 -5.1869 -5.1783 -5.1715 -5.1596
-5.1327 -5.1316 -5.1161 -5.0974 -5.0775 -5.0712 -5.0335 -5.0257
-5.0194 -5.0110 -4.9932 -4.9639 -4.9528 -4.9271 -4.9055 -4.8875
-4.8811 -4.8517 -4.8432 -4.8033 -4.7918 -4.7706 -4.7572 -4.7550
-4.7422 -4.7302 -4.7236 -4.6751 -4.6618 -4.6314 -4.6064 -4.5676
-4.5670 -4.5416 -4.5081 -4.4818 -4.4230 -4.4083 -4.3905 -4.3396
-4.3097 -4.2843 -4.2560 -4.2392 -4.2020 -4.1447 -4.1320 -4.0825
-4.0589 -4.0430 -4.0192 -4.0000 -3.9567 -3.8980 -3.8771 -3.8678
-3.8418 -3.8198 -3.8146 -3.7882 -3.7856 -3.7678 -3.7444 -3.7237
-3.7059 -3.6888 -3.6795 -3.6742 -3.6654 -3.6320 -3.6311 -3.6122
-3.6033 -3.5939 -3.5875 -3.5767 -3.5722 -3.5672 -3.5650 -3.5557
-3.5425 -3.5275 -3.5216 -3.5094 -3.5030 -3.4892 -3.4889 -3.4688
-3.4658 -3.4589 -3.4440 -3.4403 -3.4335 -3.4184 -3.4150 -3.4068
-3.3863 -3.3841 -3.3663 -3.3560 -3.3516 -3.3393 -3.3316 -3.3233
-3.3143 -3.2928 -3.2888 -3.2791 -3.2698 -3.2612 -3.2500 -3.2473
-3.2386 -3.2377 -3.2122 -3.2079 -3.1985 -3.1866 -3.1710 -3.1597
-3.1501 -3.1492 -3.1336 -3.1184 -3.1101 -3.0859 -3.0826 -3.0732
-3.0535 -3.0520 -3.0456 -3.0386 -3.0323 -3.0197 -3.0122 -3.0079
-2.9964 -2.9747 -2.9677 -2.9541 -2.9502 -2.9497 -2.9321 -2.9264
-2.8976 -2.8426 -2.8262 -2.8135 -2.8009 -2.7884 -2.7523 -2.7273
-2.7265 -2.7107 -2.7049 -2.6726 -2.6695 -2.6632 -2.6373 -2.5965
-2.5419 -2.4973 -2.4866 -2.4760 -2.4519 -2.4140 -2.3723 -2.3612
-2.3157 -2.2834 -2.2722 -2.0455
highest occupied level (ev): -2.0455
! total energy = -4295.35272408 Ry
estimated scf accuracy < 1.0E-12 Ry
convergence has been achieved in 9 iterations
ROUTINE_ZERO BEGINNING
check_charge 500.000000000000
zero_current : 229.90s CPU 232.51s WALL ( 15 calls)
ZERO CURRENT CALCULATED
routine_zero : 229.90s CPU 232.51s WALL ( 15 calls)
calcolo_i : 168.60s CPU 183.23s WALL ( 15 calls)
IONIC CURRENT CALCULATED
charge density from previous step
total cpu time spent up to now is 15069.2 secs
Self-consistent Calculation
iteration # 1 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-07, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.34E-09, avg # of iterations = 2.0
total cpu time spent up to now is 15096.5 secs
total energy = -4295.35272662 Ry
estimated scf accuracy < 0.00006931 Ry
iteration # 2 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.93E-09, avg # of iterations = 2.0
total cpu time spent up to now is 15112.2 secs
total energy = -4295.35274144 Ry
estimated scf accuracy < 0.00000849 Ry
iteration # 3 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.49E-10, avg # of iterations = 3.0
total cpu time spent up to now is 15128.8 secs
total energy = -4295.35274343 Ry
estimated scf accuracy < 0.00000121 Ry
iteration # 4 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.21E-10, avg # of iterations = 3.0
total cpu time spent up to now is 15144.3 secs
total energy = -4295.35274365 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 5 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.55E-12, avg # of iterations = 3.0
total cpu time spent up to now is 15160.4 secs
total energy = -4295.35274366 Ry
estimated scf accuracy < 8.8E-09 Ry
iteration # 6 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.82E-13, avg # of iterations = 3.0
total cpu time spent up to now is 15176.3 secs
total energy = -4295.35274366 Ry
estimated scf accuracy < 9.6E-10 Ry
iteration # 7 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 4.0
total cpu time spent up to now is 15192.4 secs
total energy = -4295.35274366 Ry
estimated scf accuracy < 6.6E-11 Ry
iteration # 8 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 2.0
total cpu time spent up to now is 15204.1 secs
total energy = -4295.35274366 Ry
estimated scf accuracy < 1.9E-11 Ry
iteration # 9 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 15214.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 (124544 PWs) bands (ev):
-22.3057 -22.2967 -22.2500 -22.2264 -22.1963 -22.0368 -21.9463 -21.8916
-21.7807 -21.7688 -21.7399 -21.7248 -21.6755 -21.6677 -21.6633 -21.6409
-21.6352 -21.6149 -21.5873 -21.5794 -21.5623 -21.5259 -21.5213 -21.5019
-21.4839 -21.4756 -21.4314 -21.4191 -21.4074 -21.4016 -21.3883 -21.3808
-21.3750 -21.3663 -21.3364 -21.3183 -21.3112 -21.3013 -21.2959 -21.2869
-21.2788 -21.2703 -21.2400 -21.2197 -21.2136 -21.2013 -21.1921 -21.1802
-21.1644 -21.1417 -21.1361 -21.1199 -21.1107 -21.0914 -21.0829 -21.0734
-21.0705 -21.0669 -21.0219 -21.0055 -20.9978 -20.9936 -20.9640 -20.9602
-20.9495 -20.9274 -20.9093 -20.8881 -20.8709 -20.8469 -20.8408 -20.8211
-20.8041 -20.8003 -20.7931 -20.7835 -20.7522 -20.7469 -20.7409 -20.7325
-20.7227 -20.6997 -20.6789 -20.6689 -20.6617 -20.6498 -20.6131 -20.5970
-20.5903 -20.5770 -20.5724 -20.5497 -20.5275 -20.4994 -20.4947 -20.4839
-20.4504 -20.4453 -20.4426 -20.4226 -20.4026 -20.3940 -20.3863 -20.3325
-20.3143 -20.3112 -20.3030 -20.2988 -20.2915 -20.2860 -20.2519 -20.2195
-20.2054 -20.1711 -20.1462 -20.0378 -19.8013 -19.7494 -19.7178 -19.7003
-19.6828 -19.6243 -19.6144 -19.5233 -19.5006 -10.4160 -10.2820 -10.2334
-10.1250 -9.9923 -9.9830 -9.9119 -9.8925 -9.8690 -9.8347 -9.7802
-9.7711 -9.7096 -9.6822 -9.6223 -9.6195 -9.5996 -9.5616 -9.5511
-9.5200 -9.4904 -9.4806 -9.4672 -9.4616 -9.4487 -9.4447 -9.4407
-9.3724 -9.3498 -9.3219 -9.3174 -9.3014 -9.2592 -9.2406 -9.2331
-9.2262 -9.2098 -9.1920 -9.1793 -9.1584 -9.1491 -9.1407 -9.1242
-9.1216 -9.1139 -9.1061 -9.0959 -9.0888 -9.0490 -9.0343 -9.0200
-9.0163 -9.0075 -8.9957 -8.9904 -8.9718 -8.9680 -8.9583 -8.9521
-8.9482 -8.9343 -8.9150 -8.8979 -8.8881 -8.8781 -8.8689 -8.8489
-8.8441 -8.8350 -8.8214 -8.8177 -8.8114 -8.8047 -8.7977 -8.7905
-8.7781 -8.7625 -8.7497 -8.7445 -8.7278 -8.7156 -8.7028 -8.6622
-8.6174 -8.5932 -8.5823 -8.5750 -8.5498 -8.5308 -8.5211 -8.5144
-8.5032 -8.4948 -8.4848 -8.4671 -8.4532 -8.4310 -8.4149 -8.4082
-8.3889 -8.3556 -8.2952 -8.2827 -8.2790 -8.2718 -8.2417 -8.2208
-8.2111 -8.2017 -8.1697 -8.1594 -8.1310 -8.0433 -8.0407 -8.0081
-7.9259 -7.8493 -7.8268 -7.8164 -7.7654 -7.6881 -7.6781 -7.6084
-7.5711 -7.1408 -7.1273 -6.9412 -6.8741 -6.8343 -6.7660 -6.7220
-6.7185 -6.6257 -6.5955 -6.5485 -6.5303 -6.5248 -6.4929 -6.4267
-6.4203 -6.3982 -6.3958 -6.3710 -6.2935 -6.2778 -6.2669 -6.2389
-6.2123 -6.1973 -6.1782 -6.1501 -6.1104 -6.0914 -6.0556 -6.0424
-6.0172 -5.9878 -5.9815 -5.9472 -5.9457 -5.9135 -5.8982 -5.8788
-5.8598 -5.8512 -5.8442 -5.8103 -5.7938 -5.7854 -5.7663 -5.7581
-5.7463 -5.7225 -5.7157 -5.7078 -5.6752 -5.6522 -5.6442 -5.6250
-5.6006 -5.5869 -5.5593 -5.5508 -5.5253 -5.5210 -5.4905 -5.4504
-5.4339 -5.4202 -5.3960 -5.3867 -5.3581 -5.3421 -5.3256 -5.3248
-5.3087 -5.2534 -5.2498 -5.2223 -5.1869 -5.1782 -5.1713 -5.1596
-5.1326 -5.1315 -5.1161 -5.0973 -5.0773 -5.0709 -5.0333 -5.0256
-5.0194 -5.0109 -4.9930 -4.9638 -4.9528 -4.9270 -4.9053 -4.8873
-4.8811 -4.8517 -4.8434 -4.8036 -4.7919 -4.7705 -4.7573 -4.7550
-4.7426 -4.7301 -4.7239 -4.6752 -4.6617 -4.6313 -4.6065 -4.5674
-4.5671 -4.5417 -4.5082 -4.4818 -4.4227 -4.4082 -4.3904 -4.3397
-4.3097 -4.2844 -4.2561 -4.2393 -4.2020 -4.1449 -4.1321 -4.0823
-4.0594 -4.0434 -4.0192 -3.9998 -3.9568 -3.8979 -3.8769 -3.8678
-3.8423 -3.8198 -3.8144 -3.7884 -3.7858 -3.7678 -3.7443 -3.7237
-3.7059 -3.6889 -3.6795 -3.6741 -3.6655 -3.6319 -3.6310 -3.6122
-3.6033 -3.5938 -3.5875 -3.5768 -3.5724 -3.5672 -3.5650 -3.5558
-3.5426 -3.5277 -3.5217 -3.5095 -3.5031 -3.4892 -3.4889 -3.4691
-3.4659 -3.4591 -3.4440 -3.4404 -3.4336 -3.4183 -3.4151 -3.4070
-3.3864 -3.3841 -3.3661 -3.3559 -3.3517 -3.3393 -3.3317 -3.3233
-3.3143 -3.2928 -3.2889 -3.2791 -3.2697 -3.2613 -3.2498 -3.2475
-3.2385 -3.2378 -3.2122 -3.2081 -3.1986 -3.1868 -3.1710 -3.1598
-3.1502 -3.1490 -3.1336 -3.1185 -3.1101 -3.0859 -3.0827 -3.0733
-3.0535 -3.0521 -3.0461 -3.0387 -3.0325 -3.0196 -3.0125 -3.0082
-2.9964 -2.9750 -2.9675 -2.9540 -2.9502 -2.9496 -2.9323 -2.9261
-2.8971 -2.8431 -2.8262 -2.8131 -2.8003 -2.7881 -2.7521 -2.7268
-2.7261 -2.7101 -2.7044 -2.6725 -2.6694 -2.6635 -2.6376 -2.5962
-2.5418 -2.4975 -2.4876 -2.4766 -2.4528 -2.4143 -2.3727 -2.3615
-2.3158 -2.2832 -2.2725 -2.0453
highest occupied level (ev): -2.0453
! total energy = -4295.35274366 Ry
estimated scf accuracy < 1.0E-12 Ry
convergence has been achieved in 9 iterations
charge density from previous step
BEGIN: HARTREE & KOHN
check_charge 500.000000000000
check_charge 500.000000000000
check_charge 500.000000000000
hartree_curr : 83.94s CPU 88.92s WALL ( 15 calls)
HARTREE CURRENT CALCULATED
xc_current : 0.93s CPU 0.94s WALL ( 15 calls)
X-C CURRENT CALCULATED
charge density from previous step
project : 6333.61s CPU 6745.54s WALL ( 43 calls)
kohn-first : 8.45s CPU 8.50s WALL ( 43 calls)
kohn-second : 8.42s CPU 8.47s WALL ( 43 calls)
KOHN POLARIZATION 1 COMPLETED
project : 6482.02s CPU 6905.00s WALL ( 44 calls)
kohn-first : 8.64s CPU 8.70s WALL ( 44 calls)
kohn-second : 8.61s CPU 8.67s WALL ( 44 calls)
KOHN POLARIZATION 2 COMPLETED
project : 6629.00s CPU 7061.02s WALL ( 45 calls)
kohn-first : 8.84s CPU 8.89s WALL ( 45 calls)
kohn-second : 8.81s CPU 8.86s WALL ( 45 calls)
KOHN POLARIZATION 3 COMPLETED
kohn_current : 6933.31s CPU 7370.53s WALL ( 15 calls)
KOHN CURRENT CALCULATED
total energy current: -0.141346972318E-01 -0.747033871796E-02 -0.188990165573E-01
center of mass velocity of type 1: 0.833873756503E-19 -0.162991030940E-19 -0.194764580126E-18
center of mass velocity of type 2: -0.536512143509E-19 -0.477330876323E-19 -0.629649875475E-19
STEP 953488 92.1123850500000
charge density from previous step
total cpu time spent up to now is 15720.8 secs
Self-consistent Calculation
iteration # 1 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-03, avg # of iterations = 4.0
total cpu time spent up to now is 15742.9 secs
total energy = -4292.47405834 Ry
estimated scf accuracy < 11.77384024 Ry
iteration # 2 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.18E-03, avg # of iterations = 3.0
total cpu time spent up to now is 15758.9 secs
total energy = -4295.01743421 Ry
estimated scf accuracy < 1.27528419 Ry
iteration # 3 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.28E-04, avg # of iterations = 3.0
total cpu time spent up to now is 15775.4 secs
total energy = -4295.31103106 Ry
estimated scf accuracy < 0.19341406 Ry
iteration # 4 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.93E-05, avg # of iterations = 3.0
total cpu time spent up to now is 15790.8 secs
total energy = -4295.34907759 Ry
estimated scf accuracy < 0.00759979 Ry
iteration # 5 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.60E-07, avg # of iterations = 3.0
total cpu time spent up to now is 15806.9 secs
total energy = -4295.35008509 Ry
estimated scf accuracy < 0.00261868 Ry
iteration # 6 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.62E-07, avg # of iterations = 3.0
total cpu time spent up to now is 15822.2 secs
total energy = -4295.35062875 Ry
estimated scf accuracy < 0.00029694 Ry
iteration # 7 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.97E-08, avg # of iterations = 4.0
total cpu time spent up to now is 15837.8 secs
total energy = -4295.35069233 Ry
estimated scf accuracy < 0.00003233 Ry
iteration # 8 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.23E-09, avg # of iterations = 3.0
total cpu time spent up to now is 15853.7 secs
total energy = -4295.35069858 Ry
estimated scf accuracy < 0.00000569 Ry
iteration # 9 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.69E-10, avg # of iterations = 4.0
total cpu time spent up to now is 15869.3 secs
total energy = -4295.35069962 Ry
estimated scf accuracy < 0.00000051 Ry
iteration # 10 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.07E-11, avg # of iterations = 4.0
total cpu time spent up to now is 15886.0 secs
total energy = -4295.35069976 Ry
estimated scf accuracy < 0.00000009 Ry
iteration # 11 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.68E-12, avg # of iterations = 4.0
total cpu time spent up to now is 15901.9 secs
total energy = -4295.35069977 Ry
estimated scf accuracy < 8.9E-09 Ry
iteration # 12 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.86E-13, avg # of iterations = 3.0
total cpu time spent up to now is 15918.6 secs
total energy = -4295.35069977 Ry
estimated scf accuracy < 1.4E-09 Ry
iteration # 13 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.38E-13, avg # of iterations = 3.0
total cpu time spent up to now is 15933.8 secs
total energy = -4295.35069977 Ry
estimated scf accuracy < 7.4E-11 Ry
iteration # 14 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 15944.6 secs
total energy = -4295.35069977 Ry
estimated scf accuracy < 1.1E-11 Ry
iteration # 15 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 15955.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 (124544 PWs) bands (ev):
-22.4693 -22.3547 -22.1499 -22.1272 -21.9829 -21.9289 -21.9094 -21.8094
-21.8012 -21.7935 -21.7876 -21.7620 -21.7524 -21.7367 -21.7086 -21.6824
-21.6744 -21.6325 -21.6150 -21.5976 -21.5684 -21.5540 -21.5259 -21.5016
-21.4914 -21.4756 -21.4392 -21.4290 -21.4255 -21.4130 -21.3915 -21.3873
-21.3744 -21.3591 -21.3563 -21.3435 -21.3306 -21.3225 -21.3155 -21.2890
-21.2766 -21.2619 -21.2544 -21.2213 -21.2200 -21.2074 -21.1971 -21.1810
-21.1672 -21.1623 -21.1343 -21.1295 -21.1155 -21.0870 -21.0723 -21.0576
-21.0393 -21.0227 -21.0149 -21.0033 -20.9910 -20.9857 -20.9705 -20.9586
-20.9549 -20.9513 -20.9274 -20.9166 -20.9144 -20.9084 -20.9038 -20.8945
-20.8621 -20.8407 -20.7918 -20.7873 -20.7818 -20.7710 -20.7589 -20.7550
-20.7294 -20.7042 -20.7011 -20.6884 -20.6698 -20.6512 -20.6348 -20.6259
-20.6188 -20.5858 -20.5736 -20.5577 -20.5535 -20.5293 -20.5234 -20.5185
-20.4593 -20.4503 -20.4151 -20.4057 -20.3811 -20.3772 -20.3683 -20.3204
-20.3139 -20.2866 -20.2656 -20.2470 -20.2332 -20.2163 -20.1430 -20.1303
-20.1094 -20.0922 -20.0784 -20.0652 -20.0250 -20.0202 -20.0081 -19.9374
-19.9313 -19.9243 -19.8545 -19.5935 -19.4578 -10.4147 -10.3919 -10.2796
-10.0517 -9.8876 -9.8791 -9.8703 -9.7407 -9.7306 -9.7242 -9.7003
-9.6756 -9.6625 -9.6605 -9.6377 -9.5971 -9.5612 -9.5398 -9.5308
-9.5114 -9.4870 -9.4648 -9.4533 -9.4475 -9.4265 -9.4200 -9.3800
-9.3612 -9.3572 -9.3308 -9.3278 -9.3243 -9.3163 -9.2912 -9.2889
-9.2750 -9.2619 -9.2570 -9.2436 -9.2284 -9.2025 -9.1973 -9.1888
-9.1782 -9.1656 -9.1579 -9.1380 -9.1166 -9.1105 -9.1010 -9.0846
-9.0785 -9.0725 -9.0541 -9.0357 -9.0260 -9.0250 -9.0097 -9.0042
-8.9756 -8.9647 -8.9499 -8.9292 -8.9098 -8.8992 -8.8837 -8.8734
-8.8599 -8.8446 -8.8342 -8.8295 -8.8210 -8.7773 -8.7464 -8.7374
-8.7354 -8.7250 -8.7030 -8.6841 -8.6704 -8.6452 -8.6367 -8.6340
-8.6199 -8.6079 -8.5866 -8.5788 -8.5748 -8.5567 -8.5464 -8.5377
-8.5254 -8.5189 -8.5080 -8.4918 -8.4762 -8.4750 -8.4249 -8.4181
-8.4057 -8.3727 -8.3675 -8.3583 -8.3406 -8.3153 -8.3081 -8.2943
-8.2906 -8.2798 -8.2468 -8.2378 -8.2279 -8.2205 -8.1937 -8.1882
-8.1777 -8.1317 -8.0534 -7.9618 -7.9319 -7.8837 -7.8023 -7.7950
-7.6215 -7.2713 -7.0996 -7.0593 -6.9236 -6.8377 -6.8279 -6.7099
-6.6865 -6.6631 -6.6261 -6.5667 -6.5384 -6.5055 -6.4846 -6.4612
-6.4454 -6.4330 -6.4062 -6.3353 -6.3060 -6.2845 -6.2200 -6.2115
-6.1935 -6.1621 -6.1605 -6.1450 -6.1294 -6.0893 -6.0606 -6.0326
-6.0292 -6.0162 -5.9835 -5.9744 -5.9457 -5.9406 -5.9049 -5.8851
-5.8751 -5.8445 -5.8183 -5.8124 -5.7790 -5.7642 -5.7207 -5.7140
-5.7075 -5.7016 -5.6907 -5.6705 -5.6657 -5.6454 -5.6333 -5.6255
-5.5934 -5.5764 -5.5557 -5.5243 -5.5113 -5.5016 -5.4802 -5.4539
-5.4192 -5.4163 -5.4129 -5.3842 -5.3721 -5.3627 -5.3155 -5.2991
-5.2944 -5.2684 -5.2468 -5.2373 -5.2188 -5.2038 -5.1764 -5.1338
-5.1205 -5.1152 -5.0752 -5.0661 -5.0311 -5.0308 -5.0147 -5.0007
-4.9858 -4.9719 -4.9370 -4.9168 -4.9117 -4.9081 -4.8913 -4.8692
-4.8580 -4.8428 -4.8200 -4.8093 -4.7925 -4.7846 -4.7383 -4.7297
-4.7146 -4.6873 -4.6722 -4.6461 -4.6002 -4.5756 -4.5665 -4.5387
-4.5241 -4.4668 -4.4577 -4.4443 -4.4131 -4.4075 -4.3672 -4.3345
-4.3158 -4.2973 -4.2810 -4.2245 -4.2008 -4.1692 -4.1491 -4.0950
-4.0613 -4.0476 -3.9997 -3.9315 -3.8930 -3.8836 -3.8476 -3.8186
-3.8074 -3.8002 -3.7778 -3.7729 -3.7636 -3.7581 -3.7428 -3.7378
-3.7272 -3.7202 -3.7141 -3.6919 -3.6842 -3.6756 -3.6642 -3.6607
-3.6528 -3.6291 -3.6268 -3.6228 -3.6070 -3.5931 -3.5763 -3.5546
-3.5384 -3.5353 -3.5205 -3.5174 -3.5049 -3.4947 -3.4873 -3.4795
-3.4719 -3.4656 -3.4520 -3.4497 -3.4396 -3.4376 -3.4302 -3.4154
-3.4040 -3.3982 -3.3876 -3.3637 -3.3462 -3.3358 -3.3114 -3.3072
-3.3014 -3.2954 -3.2848 -3.2717 -3.2648 -3.2505 -3.2426 -3.2385
-3.2261 -3.2064 -3.2047 -3.1945 -3.1874 -3.1785 -3.1680 -3.1581
-3.1529 -3.1366 -3.1320 -3.1122 -3.1016 -3.0978 -3.0819 -3.0643
-3.0549 -3.0481 -3.0399 -3.0218 -3.0014 -2.9820 -2.9695 -2.9585
-2.9511 -2.9205 -2.9047 -2.9007 -2.8954 -2.8849 -2.8649 -2.8462
-2.8357 -2.8274 -2.8067 -2.8013 -2.7904 -2.7670 -2.7539 -2.7203
-2.7120 -2.6985 -2.6861 -2.6675 -2.6498 -2.6432 -2.6175 -2.6041
-2.5868 -2.5814 -2.5491 -2.5145 -2.4991 -2.4960 -2.4273 -2.4189
-2.4143 -2.3945 -2.3777 -2.0423
highest occupied level (ev): -2.0423
! total energy = -4295.35069977 Ry
estimated scf accuracy < 2.2E-12 Ry
convergence has been achieved in 15 iterations
charge density from previous step
total cpu time spent up to now is 15956.0 secs
Self-consistent Calculation
iteration # 1 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-07, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.31E-09, avg # of iterations = 2.0
total cpu time spent up to now is 15983.6 secs
total energy = -4295.35054284 Ry
estimated scf accuracy < 0.00006876 Ry
iteration # 2 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.88E-09, avg # of iterations = 2.0
total cpu time spent up to now is 15999.3 secs
total energy = -4295.35055752 Ry
estimated scf accuracy < 0.00000799 Ry
iteration # 3 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.99E-10, avg # of iterations = 3.0
total cpu time spent up to now is 16016.0 secs
total energy = -4295.35055938 Ry
estimated scf accuracy < 0.00000117 Ry
iteration # 4 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.17E-10, avg # of iterations = 3.0
total cpu time spent up to now is 16031.5 secs
total energy = -4295.35055960 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 5 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.56E-12, avg # of iterations = 3.0
total cpu time spent up to now is 16047.6 secs
total energy = -4295.35055960 Ry
estimated scf accuracy < 9.0E-09 Ry
iteration # 6 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.96E-13, avg # of iterations = 3.0
total cpu time spent up to now is 16063.7 secs
total energy = -4295.35055960 Ry
estimated scf accuracy < 1.1E-09 Ry
iteration # 7 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.10E-13, avg # of iterations = 4.0
total cpu time spent up to now is 16079.4 secs
total energy = -4295.35055960 Ry
estimated scf accuracy < 9.6E-11 Ry
iteration # 8 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 2.0
total cpu time spent up to now is 16091.3 secs
total energy = -4295.35055960 Ry
estimated scf accuracy < 2.5E-11 Ry
iteration # 9 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 16102.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 (124544 PWs) bands (ev):
-22.4694 -22.3554 -22.1483 -22.1289 -21.9850 -21.9269 -21.9105 -21.8089
-21.8006 -21.7940 -21.7879 -21.7611 -21.7501 -21.7364 -21.7091 -21.6820
-21.6743 -21.6326 -21.6154 -21.5983 -21.5690 -21.5546 -21.5261 -21.5012
-21.4912 -21.4752 -21.4396 -21.4296 -21.4259 -21.4136 -21.3919 -21.3877
-21.3749 -21.3594 -21.3564 -21.3437 -21.3310 -21.3226 -21.3154 -21.2888
-21.2766 -21.2617 -21.2535 -21.2208 -21.2192 -21.2076 -21.1975 -21.1812
-21.1674 -21.1623 -21.1348 -21.1292 -21.1150 -21.0870 -21.0722 -21.0577
-21.0397 -21.0228 -21.0151 -21.0033 -20.9904 -20.9857 -20.9704 -20.9587
-20.9550 -20.9511 -20.9274 -20.9160 -20.9140 -20.9078 -20.9035 -20.8940
-20.8621 -20.8411 -20.7925 -20.7878 -20.7827 -20.7716 -20.7593 -20.7551
-20.7300 -20.7043 -20.7015 -20.6891 -20.6709 -20.6515 -20.6350 -20.6257
-20.6189 -20.5861 -20.5737 -20.5577 -20.5533 -20.5302 -20.5238 -20.5185
-20.4589 -20.4510 -20.4141 -20.4049 -20.3813 -20.3764 -20.3672 -20.3204
-20.3134 -20.2866 -20.2658 -20.2469 -20.2317 -20.2156 -20.1428 -20.1305
-20.1098 -20.0914 -20.0775 -20.0633 -20.0246 -20.0200 -20.0068 -19.9369
-19.9300 -19.9240 -19.8547 -19.5920 -19.4592 -10.4155 -10.3912 -10.2789
-10.0495 -9.8866 -9.8779 -9.8694 -9.7402 -9.7316 -9.7250 -9.6999
-9.6753 -9.6623 -9.6610 -9.6379 -9.5980 -9.5618 -9.5402 -9.5301
-9.5116 -9.4864 -9.4639 -9.4541 -9.4475 -9.4259 -9.4193 -9.3798
-9.3605 -9.3572 -9.3311 -9.3285 -9.3250 -9.3169 -9.2918 -9.2887
-9.2756 -9.2620 -9.2570 -9.2437 -9.2284 -9.2019 -9.1975 -9.1883
-9.1780 -9.1650 -9.1582 -9.1382 -9.1166 -9.1106 -9.1007 -9.0848
-9.0789 -9.0728 -9.0547 -9.0362 -9.0263 -9.0254 -9.0097 -9.0045
-8.9762 -8.9651 -8.9501 -8.9293 -8.9100 -8.8987 -8.8838 -8.8729
-8.8602 -8.8443 -8.8342 -8.8294 -8.8212 -8.7778 -8.7463 -8.7368
-8.7354 -8.7246 -8.7028 -8.6835 -8.6698 -8.6456 -8.6367 -8.6347
-8.6198 -8.6077 -8.5866 -8.5784 -8.5748 -8.5569 -8.5464 -8.5375
-8.5252 -8.5191 -8.5077 -8.4914 -8.4759 -8.4747 -8.4250 -8.4180
-8.4056 -8.3732 -8.3679 -8.3586 -8.3400 -8.3153 -8.3079 -8.2949
-8.2911 -8.2808 -8.2469 -8.2374 -8.2275 -8.2208 -8.1945 -8.1869
-8.1777 -8.1315 -8.0543 -7.9618 -7.9325 -7.8843 -7.8025 -7.7947
-7.6218 -7.2719 -7.1000 -7.0599 -6.9231 -6.8383 -6.8282 -6.7096
-6.6864 -6.6634 -6.6263 -6.5669 -6.5384 -6.5054 -6.4845 -6.4611
-6.4456 -6.4325 -6.4063 -6.3354 -6.3061 -6.2845 -6.2201 -6.2120
-6.1937 -6.1619 -6.1607 -6.1450 -6.1293 -6.0894 -6.0608 -6.0328
-6.0293 -6.0165 -5.9836 -5.9746 -5.9456 -5.9406 -5.9048 -5.8851
-5.8753 -5.8445 -5.8180 -5.8122 -5.7792 -5.7642 -5.7206 -5.7140
-5.7075 -5.7013 -5.6909 -5.6706 -5.6653 -5.6454 -5.6332 -5.6254
-5.5934 -5.5765 -5.5558 -5.5244 -5.5114 -5.5018 -5.4802 -5.4541
-5.4190 -5.4161 -5.4128 -5.3841 -5.3721 -5.3627 -5.3154 -5.2993
-5.2944 -5.2683 -5.2470 -5.2373 -5.2187 -5.2038 -5.1763 -5.1338
-5.1204 -5.1155 -5.0750 -5.0660 -5.0310 -5.0305 -5.0144 -5.0005
-4.9854 -4.9718 -4.9370 -4.9169 -4.9115 -4.9081 -4.8912 -4.8693
-4.8581 -4.8427 -4.8199 -4.8093 -4.7925 -4.7844 -4.7387 -4.7295
-4.7141 -4.6874 -4.6724 -4.6460 -4.6002 -4.5755 -4.5662 -4.5385
-4.5241 -4.4664 -4.4574 -4.4440 -4.4133 -4.4075 -4.3670 -4.3344
-4.3161 -4.2972 -4.2806 -4.2244 -4.2005 -4.1691 -4.1491 -4.0947
-4.0608 -4.0475 -4.0001 -3.9318 -3.8930 -3.8839 -3.8476 -3.8186
-3.8072 -3.8000 -3.7773 -3.7728 -3.7637 -3.7578 -3.7428 -3.7379
-3.7274 -3.7205 -3.7142 -3.6920 -3.6844 -3.6757 -3.6641 -3.6608
-3.6529 -3.6292 -3.6269 -3.6228 -3.6071 -3.5931 -3.5762 -3.5547
-3.5384 -3.5354 -3.5207 -3.5173 -3.5050 -3.4947 -3.4876 -3.4795
-3.4720 -3.4656 -3.4520 -3.4497 -3.4397 -3.4376 -3.4300 -3.4155
-3.4038 -3.3980 -3.3875 -3.3636 -3.3460 -3.3357 -3.3115 -3.3074
-3.3013 -3.2952 -3.2847 -3.2713 -3.2648 -3.2506 -3.2426 -3.2383
-3.2260 -3.2061 -3.2046 -3.1944 -3.1872 -3.1782 -3.1681 -3.1578
-3.1527 -3.1366 -3.1319 -3.1121 -3.1011 -3.0977 -3.0816 -3.0643
-3.0547 -3.0479 -3.0398 -3.0217 -3.0010 -2.9819 -2.9695 -2.9584
-2.9511 -2.9204 -2.9047 -2.9011 -2.8954 -2.8845 -2.8649 -2.8459
-2.8353 -2.8276 -2.8069 -2.8016 -2.7903 -2.7668 -2.7535 -2.7203
-2.7119 -2.6988 -2.6861 -2.6673 -2.6497 -2.6431 -2.6171 -2.6041
-2.5870 -2.5814 -2.5493 -2.5141 -2.4993 -2.4961 -2.4273 -2.4190
-2.4144 -2.3938 -2.3769 -2.0425
highest occupied level (ev): -2.0425
! total energy = -4295.35055960 Ry
estimated scf accuracy < 1.4E-12 Ry
convergence has been achieved in 9 iterations
ROUTINE_ZERO BEGINNING
check_charge 500.000000000000
zero_current : 245.19s CPU 247.98s WALL ( 16 calls)
ZERO CURRENT CALCULATED
routine_zero : 245.19s CPU 247.98s WALL ( 16 calls)
calcolo_i : 179.79s CPU 195.42s WALL ( 16 calls)
IONIC CURRENT CALCULATED
charge density from previous step
total cpu time spent up to now is 16130.3 secs
Self-consistent Calculation
iteration # 1 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-07, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.32E-09, avg # of iterations = 2.0
total cpu time spent up to now is 16157.8 secs
total energy = -4295.35038524 Ry
estimated scf accuracy < 0.00006871 Ry
iteration # 2 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.87E-09, avg # of iterations = 2.0
total cpu time spent up to now is 16173.4 secs
total energy = -4295.35039990 Ry
estimated scf accuracy < 0.00000794 Ry
iteration # 3 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.94E-10, avg # of iterations = 3.0
total cpu time spent up to now is 16190.0 secs
total energy = -4295.35040174 Ry
estimated scf accuracy < 0.00000117 Ry
iteration # 4 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.17E-10, avg # of iterations = 3.0
total cpu time spent up to now is 16205.6 secs
total energy = -4295.35040196 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 5 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.78E-12, avg # of iterations = 3.0
total cpu time spent up to now is 16221.5 secs
total energy = -4295.35040197 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 6 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.13E-12, avg # of iterations = 3.0
total cpu time spent up to now is 16236.9 secs
total energy = -4295.35040197 Ry
estimated scf accuracy < 1.4E-09 Ry
iteration # 7 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.37E-13, avg # of iterations = 4.0
total cpu time spent up to now is 16252.5 secs
total energy = -4295.35040197 Ry
estimated scf accuracy < 1.3E-10 Ry
iteration # 8 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 2.0
total cpu time spent up to now is 16264.3 secs
total energy = -4295.35040197 Ry
estimated scf accuracy < 2.6E-11 Ry
iteration # 9 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 16274.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 (124544 PWs) bands (ev):
-22.4696 -22.3560 -22.1468 -22.1306 -21.9871 -21.9250 -21.9115 -21.8084
-21.7999 -21.7944 -21.7882 -21.7602 -21.7478 -21.7361 -21.7096 -21.6816
-21.6742 -21.6327 -21.6158 -21.5989 -21.5695 -21.5551 -21.5263 -21.5008
-21.4910 -21.4747 -21.4400 -21.4303 -21.4262 -21.4141 -21.3924 -21.3881
-21.3754 -21.3598 -21.3566 -21.3438 -21.3314 -21.3227 -21.3154 -21.2887
-21.2766 -21.2615 -21.2527 -21.2203 -21.2184 -21.2079 -21.1979 -21.1814
-21.1676 -21.1622 -21.1353 -21.1289 -21.1145 -21.0870 -21.0720 -21.0579
-21.0402 -21.0228 -21.0154 -21.0033 -20.9897 -20.9857 -20.9703 -20.9588
-20.9550 -20.9509 -20.9274 -20.9154 -20.9135 -20.9073 -20.9032 -20.8935
-20.8621 -20.8414 -20.7933 -20.7884 -20.7835 -20.7721 -20.7597 -20.7551
-20.7307 -20.7045 -20.7017 -20.6898 -20.6720 -20.6519 -20.6351 -20.6255
-20.6189 -20.5865 -20.5737 -20.5577 -20.5532 -20.5311 -20.5243 -20.5185
-20.4586 -20.4516 -20.4132 -20.4042 -20.3815 -20.3757 -20.3662 -20.3205
-20.3130 -20.2866 -20.2659 -20.2468 -20.2303 -20.2149 -20.1427 -20.1307
-20.1103 -20.0905 -20.0766 -20.0614 -20.0243 -20.0198 -20.0053 -19.9364
-19.9286 -19.9237 -19.8549 -19.5906 -19.4606 -10.4162 -10.3905 -10.2782
-10.0473 -9.8856 -9.8767 -9.8686 -9.7398 -9.7325 -9.7259 -9.6994
-9.6751 -9.6623 -9.6613 -9.6381 -9.5988 -9.5624 -9.5409 -9.5292
-9.5118 -9.4859 -9.4631 -9.4550 -9.4476 -9.4254 -9.4186 -9.3796
-9.3598 -9.3572 -9.3315 -9.3292 -9.3258 -9.3174 -9.2924 -9.2884
-9.2762 -9.2621 -9.2571 -9.2437 -9.2285 -9.2013 -9.1976 -9.1878
-9.1777 -9.1645 -9.1585 -9.1383 -9.1167 -9.1108 -9.1004 -9.0851
-9.0792 -9.0731 -9.0553 -9.0368 -9.0269 -9.0255 -9.0098 -9.0047
-8.9768 -8.9655 -8.9504 -8.9293 -8.9101 -8.8982 -8.8839 -8.8724
-8.8605 -8.8441 -8.8342 -8.8292 -8.8214 -8.7782 -8.7461 -8.7363
-8.7352 -8.7243 -8.7026 -8.6829 -8.6692 -8.6459 -8.6369 -8.6354
-8.6197 -8.6074 -8.5866 -8.5781 -8.5747 -8.5571 -8.5463 -8.5372
-8.5251 -8.5194 -8.5074 -8.4910 -8.4756 -8.4744 -8.4250 -8.4178
-8.4056 -8.3738 -8.3683 -8.3589 -8.3395 -8.3153 -8.3076 -8.2955
-8.2915 -8.2818 -8.2470 -8.2370 -8.2273 -8.2211 -8.1953 -8.1856
-8.1776 -8.1313 -8.0553 -7.9618 -7.9332 -7.8849 -7.8028 -7.7944
-7.6221 -7.2726 -7.1003 -7.0605 -6.9226 -6.8390 -6.8285 -6.7094
-6.6864 -6.6637 -6.6265 -6.5671 -6.5384 -6.5054 -6.4844 -6.4610
-6.4458 -6.4320 -6.4065 -6.3354 -6.3061 -6.2844 -6.2202 -6.2124
-6.1939 -6.1618 -6.1609 -6.1449 -6.1292 -6.0894 -6.0610 -6.0329
-6.0293 -6.0168 -5.9838 -5.9748 -5.9455 -5.9406 -5.9046 -5.8851
-5.8754 -5.8446 -5.8178 -5.8121 -5.7794 -5.7642 -5.7206 -5.7139
-5.7075 -5.7011 -5.6910 -5.6707 -5.6650 -5.6454 -5.6331 -5.6253
-5.5934 -5.5767 -5.5559 -5.5245 -5.5115 -5.5020 -5.4802 -5.4542
-5.4188 -5.4160 -5.4127 -5.3841 -5.3720 -5.3627 -5.3154 -5.2994
-5.2944 -5.2683 -5.2472 -5.2372 -5.2186 -5.2037 -5.1761 -5.1338
-5.1202 -5.1157 -5.0748 -5.0658 -5.0309 -5.0303 -5.0141 -5.0002
-4.9851 -4.9717 -4.9369 -4.9170 -4.9113 -4.9080 -4.8912 -4.8694
-4.8583 -4.8427 -4.8198 -4.8092 -4.7925 -4.7843 -4.7391 -4.7294
-4.7137 -4.6876 -4.6725 -4.6460 -4.6002 -4.5753 -4.5659 -4.5382
-4.5241 -4.4661 -4.4571 -4.4437 -4.4135 -4.4076 -4.3668 -4.3344
-4.3163 -4.2971 -4.2803 -4.2243 -4.2003 -4.1690 -4.1491 -4.0945
-4.0602 -4.0474 -4.0006 -3.9322 -3.8930 -3.8841 -3.8476 -3.8187
-3.8070 -3.7998 -3.7768 -3.7728 -3.7638 -3.7574 -3.7427 -3.7379
-3.7275 -3.7208 -3.7144 -3.6922 -3.6846 -3.6759 -3.6641 -3.6608
-3.6531 -3.6294 -3.6270 -3.6227 -3.6072 -3.5932 -3.5761 -3.5548
-3.5384 -3.5355 -3.5209 -3.5173 -3.5051 -3.4948 -3.4878 -3.4795
-3.4721 -3.4656 -3.4519 -3.4498 -3.4398 -3.4377 -3.4299 -3.4156
-3.4037 -3.3979 -3.3875 -3.3634 -3.3458 -3.3357 -3.3115 -3.3075
-3.3011 -3.2950 -3.2845 -3.2709 -3.2648 -3.2507 -3.2427 -3.2382
-3.2259 -3.2058 -3.2045 -3.1943 -3.1869 -3.1780 -3.1682 -3.1575
-3.1525 -3.1365 -3.1318 -3.1120 -3.1006 -3.0975 -3.0814 -3.0642
-3.0545 -3.0477 -3.0397 -3.0216 -3.0006 -2.9819 -2.9694 -2.9583
-2.9510 -2.9204 -2.9046 -2.9014 -2.8953 -2.8842 -2.8649 -2.8456
-2.8351 -2.8277 -2.8070 -2.8018 -2.7901 -2.7665 -2.7530 -2.7203
-2.7117 -2.6990 -2.6861 -2.6671 -2.6496 -2.6431 -2.6167 -2.6041
-2.5872 -2.5813 -2.5496 -2.5138 -2.4996 -2.4962 -2.4273 -2.4191
-2.4144 -2.3930 -2.3761 -2.0427
highest occupied level (ev): -2.0427
! total energy = -4295.35040197 Ry
estimated scf accuracy < 1.5E-12 Ry
convergence has been achieved in 9 iterations
charge density from previous step
BEGIN: HARTREE & KOHN
check_charge 500.000000000000
check_charge 500.000000000000
check_charge 500.000000000000
hartree_curr : 89.58s CPU 94.91s WALL ( 16 calls)
HARTREE CURRENT CALCULATED
xc_current : 0.99s CPU 1.00s WALL ( 16 calls)
X-C CURRENT CALCULATED
charge density from previous step
project : 6777.04s CPU 7218.08s WALL ( 46 calls)
kohn-first : 9.03s CPU 9.09s WALL ( 46 calls)
kohn-second : 9.01s CPU 9.06s WALL ( 46 calls)
KOHN POLARIZATION 1 COMPLETED
project : 6924.64s CPU 7377.24s WALL ( 47 calls)
kohn-first : 9.23s CPU 9.29s WALL ( 47 calls)
kohn-second : 9.20s CPU 9.26s WALL ( 47 calls)
KOHN POLARIZATION 2 COMPLETED
project : 7075.21s CPU 7538.32s WALL ( 48 calls)
kohn-first : 9.42s CPU 9.48s WALL ( 48 calls)
kohn-second : 9.40s CPU 9.45s WALL ( 48 calls)
KOHN POLARIZATION 3 COMPLETED
kohn_current : 7399.65s CPU 7868.36s WALL ( 16 calls)
KOHN CURRENT CALCULATED
total energy current: 0.217091481352E-01 -0.131458499602E-01 0.152289290682E-01
center of mass velocity of type 1: 0.415239055013E-19 0.650023754342E-19 0.787789982875E-19
center of mass velocity of type 2: 0.260009501737E-19 0.807193677034E-19 0.663606340254E-19
STEP 953520 92.1154812300000
charge density from previous step
total cpu time spent up to now is 16781.9 secs
Self-consistent Calculation
iteration # 1 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-03, avg # of iterations = 4.0
total cpu time spent up to now is 16804.2 secs
total energy = -4292.51552392 Ry
estimated scf accuracy < 11.38114073 Ry
iteration # 2 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.14E-03, avg # of iterations = 2.0
total cpu time spent up to now is 16819.9 secs
total energy = -4294.95863899 Ry
estimated scf accuracy < 1.15194018 Ry
iteration # 3 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.15E-04, avg # of iterations = 3.0
total cpu time spent up to now is 16836.4 secs
total energy = -4295.22396561 Ry
estimated scf accuracy < 0.17302060 Ry
iteration # 4 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.73E-05, avg # of iterations = 3.0
total cpu time spent up to now is 16852.0 secs
total energy = -4295.25764318 Ry
estimated scf accuracy < 0.00586481 Ry
iteration # 5 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.86E-07, avg # of iterations = 3.0
total cpu time spent up to now is 16868.0 secs
total energy = -4295.25840024 Ry
estimated scf accuracy < 0.00119944 Ry
iteration # 6 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.20E-07, avg # of iterations = 3.0
total cpu time spent up to now is 16884.0 secs
total energy = -4295.25862446 Ry
estimated scf accuracy < 0.00012162 Ry
iteration # 7 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.22E-08, avg # of iterations = 3.0
total cpu time spent up to now is 16899.6 secs
total energy = -4295.25864914 Ry
estimated scf accuracy < 0.00000841 Ry
iteration # 8 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.41E-10, avg # of iterations = 4.0
total cpu time spent up to now is 16916.4 secs
total energy = -4295.25865060 Ry
estimated scf accuracy < 0.00000257 Ry
iteration # 9 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.57E-10, avg # of iterations = 3.0
total cpu time spent up to now is 16931.4 secs
total energy = -4295.25865106 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 10 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.29E-11, avg # of iterations = 4.0
total cpu time spent up to now is 16948.6 secs
total energy = -4295.25865110 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 11 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.92E-12, avg # of iterations = 3.0
total cpu time spent up to now is 16964.1 secs
total energy = -4295.25865110 Ry
estimated scf accuracy < 4.6E-09 Ry
iteration # 12 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.63E-13, avg # of iterations = 3.0
total cpu time spent up to now is 16980.0 secs
total energy = -4295.25865110 Ry
estimated scf accuracy < 3.2E-10 Ry
iteration # 13 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 3.0
total cpu time spent up to now is 16993.7 secs
total energy = -4295.25865110 Ry
estimated scf accuracy < 7.2E-11 Ry
iteration # 14 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 2.0
total cpu time spent up to now is 17005.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 (124544 PWs) bands (ev):
-22.4391 -22.2525 -22.1551 -22.1460 -22.1331 -22.0952 -21.9703 -21.9423
-21.9304 -21.9231 -21.8744 -21.8701 -21.7953 -21.7597 -21.7549 -21.7411
-21.7159 -21.6909 -21.6623 -21.6588 -21.5683 -21.5495 -21.5242 -21.5164
-21.4976 -21.4710 -21.4479 -21.4393 -21.4289 -21.4069 -21.3850 -21.3632
-21.3627 -21.3465 -21.3251 -21.3168 -21.3087 -21.2942 -21.2880 -21.2783
-21.2709 -21.2375 -21.2163 -21.2126 -21.2048 -21.1934 -21.1759 -21.1517
-21.1417 -21.1143 -21.1089 -21.1022 -21.0913 -21.0670 -21.0542 -21.0480
-21.0266 -21.0178 -20.9924 -20.9893 -20.9836 -20.9750 -20.9433 -20.9295
-20.8974 -20.8833 -20.8731 -20.8418 -20.8289 -20.8188 -20.8089 -20.7963
-20.7932 -20.7633 -20.7537 -20.7224 -20.7141 -20.7045 -20.6849 -20.6613
-20.6572 -20.6533 -20.6434 -20.6368 -20.6297 -20.6206 -20.6080 -20.6001
-20.5784 -20.5514 -20.5406 -20.5334 -20.5209 -20.4728 -20.4445 -20.4394
-20.4225 -20.3903 -20.3808 -20.3633 -20.3452 -20.3156 -20.3069 -20.2918
-20.2511 -20.2269 -20.1960 -20.1639 -20.1574 -20.1553 -20.1396 -20.1329
-20.0643 -20.0449 -19.9565 -19.9436 -19.9236 -19.9093 -19.8975 -19.8573
-19.8088 -19.6415 -19.6367 -19.5860 -19.3857 -10.2419 -10.2119 -10.1119
-10.0382 -10.0161 -9.9050 -9.8410 -9.8385 -9.7849 -9.7696 -9.7637
-9.7392 -9.7321 -9.6520 -9.6358 -9.6264 -9.5988 -9.5734 -9.5533
-9.5482 -9.5080 -9.4920 -9.4874 -9.4764 -9.4733 -9.4620 -9.4380
-9.4251 -9.4236 -9.4050 -9.3850 -9.3804 -9.3653 -9.3497 -9.3458
-9.3235 -9.3083 -9.3064 -9.2908 -9.2867 -9.2734 -9.2424 -9.2172
-9.1856 -9.1636 -9.1480 -9.1405 -9.1175 -9.0995 -9.0929 -9.0784
-9.0564 -9.0372 -9.0262 -9.0075 -9.0012 -8.9811 -8.9617 -8.9560
-8.9472 -8.9399 -8.9306 -8.9262 -8.9190 -8.9048 -8.8991 -8.8692
-8.8597 -8.8542 -8.8139 -8.8053 -8.7776 -8.7626 -8.7540 -8.7387
-8.7182 -8.7053 -8.6687 -8.6336 -8.6261 -8.5847 -8.5725 -8.5710
-8.5620 -8.5534 -8.5354 -8.5293 -8.4970 -8.4858 -8.4776 -8.4701
-8.4560 -8.4372 -8.4297 -8.3872 -8.3664 -8.3429 -8.3284 -8.3240
-8.3017 -8.2975 -8.2666 -8.2498 -8.2386 -8.2325 -8.2094 -8.1902
-8.1548 -8.1326 -8.1187 -8.1117 -8.0735 -8.0678 -8.0561 -8.0414
-8.0313 -8.0201 -8.0053 -7.9533 -7.9438 -7.9295 -7.8927 -7.8581
-7.6910 -7.4810 -7.4089 -7.0015 -6.9117 -6.8727 -6.8378 -6.8272
-6.7425 -6.6790 -6.6352 -6.6156 -6.5975 -6.4884 -6.4689 -6.4598
-6.4531 -6.4214 -6.3850 -6.3644 -6.3341 -6.3143 -6.3097 -6.2689
-6.2521 -6.2330 -6.2120 -6.1784 -6.1539 -6.1514 -6.1170 -6.1059
-6.0782 -6.0520 -6.0235 -5.9931 -5.9792 -5.9118 -5.9055 -5.8951
-5.8873 -5.8566 -5.8265 -5.8211 -5.7913 -5.7741 -5.7583 -5.7422
-5.7288 -5.6856 -5.6539 -5.6305 -5.6239 -5.6177 -5.5986 -5.5840
-5.5804 -5.5249 -5.5225 -5.5091 -5.5015 -5.4892 -5.4594 -5.4520
-5.4241 -5.3716 -5.3643 -5.3474 -5.3310 -5.3096 -5.3030 -5.2847
-5.2830 -5.2653 -5.2549 -5.2176 -5.1727 -5.1645 -5.1480 -5.1322
-5.1012 -5.0610 -5.0370 -5.0257 -5.0142 -4.9869 -4.9808 -4.9639
-4.9458 -4.9355 -4.9076 -4.8982 -4.8847 -4.8732 -4.8605 -4.8583
-4.8424 -4.8296 -4.8114 -4.8043 -4.7934 -4.7776 -4.7483 -4.7424
-4.7275 -4.7095 -4.6708 -4.6341 -4.6202 -4.5751 -4.5565 -4.5333
-4.5062 -4.4901 -4.4763 -4.4266 -4.4146 -4.3763 -4.3561 -4.3413
-4.3164 -4.3036 -4.2649 -4.2498 -4.1955 -4.1537 -4.1292 -4.1012
-4.0563 -4.0380 -4.0206 -3.9647 -3.9265 -3.9178 -3.8984 -3.8911
-3.8812 -3.8548 -3.8410 -3.8298 -3.8155 -3.8053 -3.7890 -3.7797
-3.7755 -3.7401 -3.7204 -3.6907 -3.6851 -3.6753 -3.6653 -3.6510
-3.6407 -3.6274 -3.6089 -3.5982 -3.5825 -3.5654 -3.5523 -3.5486
-3.5233 -3.5183 -3.5086 -3.5004 -3.4940 -3.4785 -3.4679 -3.4575
-3.4449 -3.4417 -3.4333 -3.4301 -3.4175 -3.3984 -3.3921 -3.3832
-3.3805 -3.3679 -3.3565 -3.3409 -3.3360 -3.3319 -3.3288 -3.3088
-3.2931 -3.2780 -3.2703 -3.2643 -3.2593 -3.2500 -3.2427 -3.2214
-3.2191 -3.2086 -3.1978 -3.1759 -3.1600 -3.1494 -3.1286 -3.1204
-3.1153 -3.0995 -3.0812 -3.0705 -3.0612 -3.0467 -3.0365 -3.0059
-2.9961 -2.9875 -2.9759 -2.9587 -2.9428 -2.9394 -2.9355 -2.9295
-2.9194 -2.9181 -2.9080 -2.8959 -2.8865 -2.8797 -2.8507 -2.8468
-2.8363 -2.8053 -2.7915 -2.7785 -2.7743 -2.7610 -2.7589 -2.7461
-2.7370 -2.7216 -2.6936 -2.6903 -2.6780 -2.6645 -2.6214 -2.6012
-2.5234 -2.4825 -2.4696 -2.4289 -2.3807 -2.3758 -2.3519 -2.2945
-2.2426 -2.1515 -2.1147 -2.0876
highest occupied level (ev): -2.0876
! total energy = -4295.25865110 Ry
estimated scf accuracy < 4.9E-12 Ry
convergence has been achieved in 14 iterations
charge density from previous step
total cpu time spent up to now is 17006.1 secs
Self-consistent Calculation
iteration # 1 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-07, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.97E-09, avg # of iterations = 2.0
total cpu time spent up to now is 17033.6 secs
total energy = -4295.25825983 Ry
estimated scf accuracy < 0.00006527 Ry
iteration # 2 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.53E-09, avg # of iterations = 2.0
total cpu time spent up to now is 17049.4 secs
total energy = -4295.25827356 Ry
estimated scf accuracy < 0.00000830 Ry
iteration # 3 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.30E-10, avg # of iterations = 3.0
total cpu time spent up to now is 17065.8 secs
total energy = -4295.25827554 Ry
estimated scf accuracy < 0.00000122 Ry
iteration # 4 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.22E-10, avg # of iterations = 3.0
total cpu time spent up to now is 17081.3 secs
total energy = -4295.25827577 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 5 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.73E-12, avg # of iterations = 4.0
total cpu time spent up to now is 17098.1 secs
total energy = -4295.25827577 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 6 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.67E-12, avg # of iterations = 4.0
total cpu time spent up to now is 17113.3 secs
total energy = -4295.25827578 Ry
estimated scf accuracy < 1.8E-09 Ry
iteration # 7 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.77E-13, avg # of iterations = 4.0
total cpu time spent up to now is 17129.6 secs
total energy = -4295.25827578 Ry
estimated scf accuracy < 1.8E-10 Ry
iteration # 8 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 2.0
total cpu time spent up to now is 17141.5 secs
total energy = -4295.25827578 Ry
estimated scf accuracy < 3.4E-11 Ry
iteration # 9 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 17152.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 (124544 PWs) bands (ev):
-22.4389 -22.2535 -22.1545 -22.1445 -22.1342 -22.0945 -21.9711 -21.9429
-21.9297 -21.9225 -21.8744 -21.8699 -21.7953 -21.7595 -21.7540 -21.7405
-21.7135 -21.6897 -21.6629 -21.6596 -21.5681 -21.5497 -21.5245 -21.5174
-21.4989 -21.4701 -21.4480 -21.4389 -21.4288 -21.4064 -21.3851 -21.3642
-21.3636 -21.3469 -21.3252 -21.3169 -21.3086 -21.2942 -21.2879 -21.2780
-21.2708 -21.2381 -21.2165 -21.2132 -21.2050 -21.1941 -21.1761 -21.1518
-21.1420 -21.1139 -21.1089 -21.1020 -21.0911 -21.0668 -21.0541 -21.0480
-21.0274 -21.0179 -20.9911 -20.9887 -20.9840 -20.9756 -20.9436 -20.9293
-20.8980 -20.8832 -20.8729 -20.8421 -20.8292 -20.8185 -20.8074 -20.7962
-20.7912 -20.7636 -20.7537 -20.7216 -20.7139 -20.7040 -20.6847 -20.6611
-20.6569 -20.6527 -20.6429 -20.6367 -20.6296 -20.6197 -20.6082 -20.6001
-20.5781 -20.5518 -20.5405 -20.5337 -20.5218 -20.4732 -20.4451 -20.4398
-20.4223 -20.3904 -20.3814 -20.3639 -20.3438 -20.3160 -20.3071 -20.2918
-20.2504 -20.2269 -20.1955 -20.1648 -20.1600 -20.1557 -20.1394 -20.1329
-20.0654 -20.0453 -19.9572 -19.9435 -19.9218 -19.9091 -19.8973 -19.8585
-19.8069 -19.6426 -19.6381 -19.5853 -19.3827 -10.2409 -10.2129 -10.1131
-10.0389 -10.0147 -9.9041 -9.8411 -9.8377 -9.7857 -9.7686 -9.7641
-9.7414 -9.7328 -9.6523 -9.6366 -9.6273 -9.6004 -9.5744 -9.5530
-9.5482 -9.5082 -9.4916 -9.4876 -9.4760 -9.4733 -9.4622 -9.4380
-9.4246 -9.4236 -9.4050 -9.3848 -9.3802 -9.3655 -9.3493 -9.3458
-9.3235 -9.3074 -9.3059 -9.2910 -9.2863 -9.2736 -9.2431 -9.2166
-9.1850 -9.1637 -9.1478 -9.1408 -9.1175 -9.1000 -9.0933 -9.0790
-9.0562 -9.0373 -9.0262 -9.0073 -9.0010 -8.9808 -8.9612 -8.9557
-8.9473 -8.9399 -8.9303 -8.9261 -8.9190 -8.9043 -8.8991 -8.8689
-8.8597 -8.8544 -8.8137 -8.8054 -8.7787 -8.7627 -8.7540 -8.7392
-8.7182 -8.7057 -8.6687 -8.6332 -8.6258 -8.5848 -8.5725 -8.5701
-8.5621 -8.5527 -8.5356 -8.5294 -8.4966 -8.4855 -8.4777 -8.4695
-8.4553 -8.4369 -8.4295 -8.3868 -8.3665 -8.3427 -8.3280 -8.3235
-8.3015 -8.2985 -8.2671 -8.2493 -8.2386 -8.2337 -8.2092 -8.1898
-8.1541 -8.1327 -8.1179 -8.1110 -8.0737 -8.0679 -8.0553 -8.0414
-8.0305 -8.0190 -8.0041 -7.9526 -7.9432 -7.9290 -7.8937 -7.8585
-7.6904 -7.4815 -7.4092 -7.0015 -6.9123 -6.8728 -6.8379 -6.8268
-6.7432 -6.6790 -6.6354 -6.6154 -6.5973 -6.4886 -6.4688 -6.4599
-6.4532 -6.4215 -6.3850 -6.3642 -6.3339 -6.3147 -6.3093 -6.2689
-6.2522 -6.2330 -6.2122 -6.1785 -6.1539 -6.1512 -6.1169 -6.1060
-6.0781 -6.0522 -6.0234 -5.9931 -5.9790 -5.9119 -5.9054 -5.8953
-5.8874 -5.8567 -5.8266 -5.8213 -5.7914 -5.7741 -5.7583 -5.7422
-5.7289 -5.6854 -5.6538 -5.6305 -5.6238 -5.6175 -5.5985 -5.5841
-5.5803 -5.5247 -5.5225 -5.5088 -5.5010 -5.4892 -5.4596 -5.4521
-5.4243 -5.3717 -5.3645 -5.3476 -5.3311 -5.3094 -5.3030 -5.2847
-5.2830 -5.2654 -5.2548 -5.2175 -5.1727 -5.1643 -5.1478 -5.1320
-5.1011 -5.0610 -5.0370 -5.0255 -5.0142 -4.9867 -4.9806 -4.9639
-4.9459 -4.9357 -4.9075 -4.8982 -4.8848 -4.8734 -4.8606 -4.8581
-4.8424 -4.8297 -4.8116 -4.8046 -4.7934 -4.7777 -4.7488 -4.7426
-4.7273 -4.7093 -4.6707 -4.6342 -4.6203 -4.5749 -4.5571 -4.5336
-4.5063 -4.4899 -4.4760 -4.4266 -4.4146 -4.3762 -4.3560 -4.3412
-4.3166 -4.3037 -4.2649 -4.2501 -4.1954 -4.1537 -4.1296 -4.1012
-4.0561 -4.0382 -4.0203 -3.9647 -3.9265 -3.9178 -3.8985 -3.8912
-3.8815 -3.8553 -3.8410 -3.8298 -3.8156 -3.8053 -3.7892 -3.7798
-3.7757 -3.7402 -3.7201 -3.6905 -3.6851 -3.6752 -3.6652 -3.6508
-3.6405 -3.6274 -3.6089 -3.5983 -3.5824 -3.5652 -3.5522 -3.5486
-3.5235 -3.5182 -3.5086 -3.5003 -3.4941 -3.4786 -3.4683 -3.4573
-3.4448 -3.4415 -3.4337 -3.4300 -3.4176 -3.3984 -3.3922 -3.3832
-3.3806 -3.3680 -3.3564 -3.3409 -3.3363 -3.3322 -3.3287 -3.3087
-3.2933 -3.2780 -3.2705 -3.2642 -3.2592 -3.2499 -3.2427 -3.2216
-3.2192 -3.2088 -3.1981 -3.1760 -3.1599 -3.1492 -3.1283 -3.1205
-3.1155 -3.0995 -3.0813 -3.0705 -3.0612 -3.0462 -3.0368 -3.0060
-2.9960 -2.9876 -2.9759 -2.9588 -2.9429 -2.9395 -2.9356 -2.9294
-2.9194 -2.9180 -2.9080 -2.8958 -2.8862 -2.8796 -2.8507 -2.8468
-2.8364 -2.8056 -2.7917 -2.7789 -2.7745 -2.7606 -2.7589 -2.7461
-2.7368 -2.7221 -2.6939 -2.6905 -2.6783 -2.6647 -2.6217 -2.6013
-2.5230 -2.4823 -2.4693 -2.4281 -2.3807 -2.3758 -2.3515 -2.2943
-2.2431 -2.1504 -2.1147 -2.0863
highest occupied level (ev): -2.0863
! total energy = -4295.25827578 Ry
estimated scf accuracy < 2.0E-12 Ry
convergence has been achieved in 9 iterations
ROUTINE_ZERO BEGINNING
check_charge 500.000000000000
zero_current : 260.52s CPU 263.48s WALL ( 17 calls)
ZERO CURRENT CALCULATED
routine_zero : 260.52s CPU 263.48s WALL ( 17 calls)
calcolo_i : 191.08s CPU 207.63s WALL ( 17 calls)
IONIC CURRENT CALCULATED
charge density from previous step
total cpu time spent up to now is 17180.6 secs
Self-consistent Calculation
iteration # 1 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-07, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.97E-09, avg # of iterations = 2.0
total cpu time spent up to now is 17208.2 secs
total energy = -4295.25786747 Ry
estimated scf accuracy < 0.00006530 Ry
iteration # 2 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.53E-09, avg # of iterations = 2.0
total cpu time spent up to now is 17224.0 secs
total energy = -4295.25788120 Ry
estimated scf accuracy < 0.00000833 Ry
iteration # 3 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.33E-10, avg # of iterations = 3.0
total cpu time spent up to now is 17240.4 secs
total energy = -4295.25788319 Ry
estimated scf accuracy < 0.00000122 Ry
iteration # 4 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.22E-10, avg # of iterations = 3.0
total cpu time spent up to now is 17255.7 secs
total energy = -4295.25788342 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 5 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.73E-12, avg # of iterations = 4.0
total cpu time spent up to now is 17272.6 secs
total energy = -4295.25788343 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 6 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.67E-12, avg # of iterations = 4.0
total cpu time spent up to now is 17287.7 secs
total energy = -4295.25788343 Ry
estimated scf accuracy < 1.8E-09 Ry
iteration # 7 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.77E-13, avg # of iterations = 4.0
total cpu time spent up to now is 17304.1 secs
total energy = -4295.25788343 Ry
estimated scf accuracy < 1.8E-10 Ry
iteration # 8 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 2.0
total cpu time spent up to now is 17316.0 secs
total energy = -4295.25788343 Ry
estimated scf accuracy < 3.4E-11 Ry
iteration # 9 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 17326.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 (124544 PWs) bands (ev):
-22.4388 -22.2544 -22.1538 -22.1430 -22.1353 -22.0938 -21.9720 -21.9437
-21.9290 -21.9219 -21.8747 -21.8694 -21.7953 -21.7594 -21.7530 -21.7399
-21.7110 -21.6885 -21.6636 -21.6603 -21.5679 -21.5500 -21.5248 -21.5185
-21.5003 -21.4693 -21.4480 -21.4384 -21.4287 -21.4059 -21.3853 -21.3653
-21.3645 -21.3472 -21.3253 -21.3170 -21.3085 -21.2941 -21.2879 -21.2776
-21.2707 -21.2387 -21.2168 -21.2138 -21.2051 -21.1948 -21.1763 -21.1520
-21.1421 -21.1135 -21.1089 -21.1019 -21.0909 -21.0667 -21.0541 -21.0480
-21.0282 -21.0181 -20.9905 -20.9874 -20.9842 -20.9761 -20.9438 -20.9291
-20.8986 -20.8832 -20.8726 -20.8423 -20.8295 -20.8183 -20.8059 -20.7960
-20.7893 -20.7639 -20.7536 -20.7208 -20.7137 -20.7034 -20.6846 -20.6610
-20.6567 -20.6521 -20.6424 -20.6365 -20.6294 -20.6187 -20.6083 -20.6000
-20.5777 -20.5521 -20.5403 -20.5339 -20.5226 -20.4735 -20.4457 -20.4403
-20.4221 -20.3905 -20.3820 -20.3645 -20.3424 -20.3164 -20.3072 -20.2918
-20.2496 -20.2270 -20.1949 -20.1658 -20.1628 -20.1557 -20.1391 -20.1329
-20.0667 -20.0455 -19.9580 -19.9435 -19.9201 -19.9087 -19.8971 -19.8598
-19.8049 -19.6438 -19.6395 -19.5846 -19.3798 -10.2399 -10.2139 -10.1143
-10.0396 -10.0132 -9.9032 -9.8411 -9.8369 -9.7865 -9.7676 -9.7644
-9.7436 -9.7335 -9.6526 -9.6373 -9.6281 -9.6021 -9.5754 -9.5527
-9.5482 -9.5084 -9.4912 -9.4879 -9.4756 -9.4732 -9.4624 -9.4379
-9.4242 -9.4235 -9.4050 -9.3847 -9.3800 -9.3658 -9.3489 -9.3458
-9.3234 -9.3066 -9.3053 -9.2912 -9.2858 -9.2739 -9.2438 -9.2159
-9.1844 -9.1637 -9.1477 -9.1411 -9.1175 -9.1006 -9.0939 -9.0794
-9.0560 -9.0373 -9.0262 -9.0072 -9.0008 -8.9805 -8.9607 -8.9554
-8.9474 -8.9399 -8.9299 -8.9260 -8.9189 -8.9038 -8.8990 -8.8686
-8.8597 -8.8544 -8.8135 -8.8054 -8.7797 -8.7627 -8.7541 -8.7397
-8.7182 -8.7061 -8.6688 -8.6329 -8.6255 -8.5850 -8.5725 -8.5693
-8.5622 -8.5521 -8.5358 -8.5294 -8.4963 -8.4852 -8.4777 -8.4689
-8.4545 -8.4365 -8.4293 -8.3864 -8.3665 -8.3426 -8.3276 -8.3229
-8.3014 -8.2996 -8.2676 -8.2488 -8.2387 -8.2349 -8.2089 -8.1894
-8.1534 -8.1327 -8.1172 -8.1104 -8.0739 -8.0680 -8.0546 -8.0413
-8.0298 -8.0179 -8.0029 -7.9520 -7.9425 -7.9285 -7.8946 -7.8588
-7.6899 -7.4819 -7.4096 -7.0015 -6.9129 -6.8729 -6.8380 -6.8265
-6.7439 -6.6790 -6.6357 -6.6152 -6.5971 -6.4889 -6.4687 -6.4599
-6.4532 -6.4215 -6.3850 -6.3639 -6.3337 -6.3150 -6.3090 -6.2689
-6.2524 -6.2330 -6.2124 -6.1785 -6.1540 -6.1510 -6.1168 -6.1061
-6.0780 -6.0524 -6.0233 -5.9930 -5.9789 -5.9120 -5.9053 -5.8955
-5.8875 -5.8568 -5.8267 -5.8214 -5.7915 -5.7741 -5.7582 -5.7423
-5.7289 -5.6853 -5.6537 -5.6304 -5.6237 -5.6173 -5.5984 -5.5842
-5.5803 -5.5246 -5.5224 -5.5085 -5.5005 -5.4892 -5.4598 -5.4521
-5.4245 -5.3717 -5.3647 -5.3478 -5.3311 -5.3092 -5.3030 -5.2848
-5.2830 -5.2655 -5.2548 -5.2173 -5.1726 -5.1641 -5.1477 -5.1318
-5.1010 -5.0610 -5.0369 -5.0254 -5.0143 -4.9865 -4.9804 -4.9639
-4.9460 -4.9359 -4.9075 -4.8982 -4.8848 -4.8737 -4.8606 -4.8580
-4.8425 -4.8298 -4.8117 -4.8048 -4.7933 -4.7779 -4.7493 -4.7428
-4.7271 -4.7092 -4.6705 -4.6343 -4.6204 -4.5746 -4.5577 -4.5338
-4.5064 -4.4897 -4.4758 -4.4266 -4.4146 -4.3761 -4.3560 -4.3412
-4.3167 -4.3037 -4.2650 -4.2504 -4.1952 -4.1538 -4.1300 -4.1012
-4.0559 -4.0384 -4.0199 -3.9647 -3.9266 -3.9177 -3.8987 -3.8914
-3.8819 -3.8559 -3.8409 -3.8299 -3.8156 -3.8052 -3.7893 -3.7798
-3.7758 -3.7403 -3.7197 -3.6904 -3.6851 -3.6751 -3.6651 -3.6505
-3.6403 -3.6273 -3.6089 -3.5983 -3.5823 -3.5650 -3.5522 -3.5487
-3.5237 -3.5181 -3.5086 -3.5002 -3.4941 -3.4787 -3.4686 -3.4571
-3.4448 -3.4413 -3.4341 -3.4300 -3.4178 -3.3985 -3.3923 -3.3831
-3.3807 -3.3681 -3.3562 -3.3410 -3.3366 -3.3325 -3.3287 -3.3087
-3.2935 -3.2780 -3.2707 -3.2641 -3.2591 -3.2498 -3.2428 -3.2217
-3.2194 -3.2090 -3.1983 -3.1762 -3.1598 -3.1490 -3.1281 -3.1206
-3.1157 -3.0996 -3.0814 -3.0705 -3.0611 -3.0456 -3.0372 -3.0061
-2.9960 -2.9877 -2.9759 -2.9588 -2.9430 -2.9397 -2.9358 -2.9292
-2.9195 -2.9179 -2.9081 -2.8957 -2.8858 -2.8794 -2.8506 -2.8468
-2.8365 -2.8058 -2.7918 -2.7793 -2.7746 -2.7603 -2.7589 -2.7460
-2.7367 -2.7225 -2.6942 -2.6908 -2.6785 -2.6649 -2.6221 -2.6014
-2.5226 -2.4822 -2.4690 -2.4274 -2.3806 -2.3758 -2.3511 -2.2940
-2.2436 -2.1493 -2.1147 -2.0850
highest occupied level (ev): -2.0850
! total energy = -4295.25788343 Ry
estimated scf accuracy < 1.9E-12 Ry
convergence has been achieved in 9 iterations
charge density from previous step
BEGIN: HARTREE & KOHN
check_charge 500.000000000000
check_charge 500.000000000001
check_charge 500.000000000000
hartree_curr : 95.20s CPU 100.86s WALL ( 17 calls)
HARTREE CURRENT CALCULATED
xc_current : 1.06s CPU 1.07s WALL ( 17 calls)
X-C CURRENT CALCULATED
charge density from previous step
project : 7220.43s CPU 7693.57s WALL ( 49 calls)
kohn-first : 9.62s CPU 9.68s WALL ( 49 calls)
kohn-second : 9.59s CPU 9.65s WALL ( 49 calls)
KOHN POLARIZATION 1 COMPLETED
project : 7367.43s CPU 7851.55s WALL ( 50 calls)
kohn-first : 9.82s CPU 9.88s WALL ( 50 calls)
kohn-second : 9.79s CPU 9.85s WALL ( 50 calls)
KOHN POLARIZATION 2 COMPLETED
project : 7514.64s CPU 8009.41s WALL ( 51 calls)
kohn-first : 10.01s CPU 10.07s WALL ( 51 calls)
kohn-second : 9.98s CPU 10.04s WALL ( 51 calls)
KOHN POLARIZATION 3 COMPLETED
kohn_current : 7859.48s CPU 8360.20s WALL ( 17 calls)
KOHN CURRENT CALCULATED
total energy current: 0.761844483779E-02 0.410494544604E-03 -0.264178502264E-02
center of mass velocity of type 1: 0.702413728573E-19 0.477330876323E-19 -0.106332243994E-18
center of mass velocity of type 2: 0.624798951935E-19 0.620918213103E-20 0.100899209629E-19
STEP 953552 92.1185774000000
charge density from previous step
total cpu time spent up to now is 17828.0 secs
Self-consistent Calculation
iteration # 1 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-03, avg # of iterations = 4.0
total cpu time spent up to now is 17849.8 secs
total energy = -4292.72441023 Ry
estimated scf accuracy < 10.72028281 Ry
iteration # 2 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.07E-03, avg # of iterations = 3.0
total cpu time spent up to now is 17866.2 secs
total energy = -4295.00443531 Ry
estimated scf accuracy < 1.14582089 Ry
iteration # 3 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.15E-04, avg # of iterations = 3.0
total cpu time spent up to now is 17882.7 secs
total energy = -4295.27032418 Ry
estimated scf accuracy < 0.19043995 Ry
iteration # 4 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.90E-05, avg # of iterations = 3.0
total cpu time spent up to now is 17898.5 secs
total energy = -4295.30780969 Ry
estimated scf accuracy < 0.00883515 Ry
iteration # 5 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.84E-07, avg # of iterations = 4.0
total cpu time spent up to now is 17915.4 secs
total energy = -4295.30930985 Ry
estimated scf accuracy < 0.00403909 Ry
iteration # 6 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.04E-07, avg # of iterations = 3.0
total cpu time spent up to now is 17930.0 secs
total energy = -4295.31012879 Ry
estimated scf accuracy < 0.00025965 Ry
iteration # 7 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.60E-08, avg # of iterations = 4.0
total cpu time spent up to now is 17946.9 secs
total energy = -4295.31019107 Ry
estimated scf accuracy < 0.00003924 Ry
iteration # 8 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.92E-09, avg # of iterations = 3.0
total cpu time spent up to now is 17962.1 secs
total energy = -4295.31019761 Ry
estimated scf accuracy < 0.00000593 Ry
iteration # 9 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.93E-10, avg # of iterations = 4.0
total cpu time spent up to now is 17978.5 secs
total energy = -4295.31019878 Ry
estimated scf accuracy < 0.00000057 Ry
iteration # 10 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.65E-11, avg # of iterations = 4.0
total cpu time spent up to now is 17994.9 secs
total energy = -4295.31019891 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 11 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.61E-12, avg # of iterations = 3.0
total cpu time spent up to now is 18010.6 secs
total energy = -4295.31019892 Ry
estimated scf accuracy < 6.3E-09 Ry
iteration # 12 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.28E-13, avg # of iterations = 3.0
total cpu time spent up to now is 18027.6 secs
total energy = -4295.31019893 Ry
estimated scf accuracy < 1.6E-09 Ry
iteration # 13 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.55E-13, avg # of iterations = 3.0
total cpu time spent up to now is 18042.3 secs
total energy = -4295.31019893 Ry
estimated scf accuracy < 1.2E-10 Ry
iteration # 14 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 2.0
total cpu time spent up to now is 18054.1 secs
total energy = -4295.31019893 Ry
estimated scf accuracy < 1.8E-11 Ry
iteration # 15 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 18064.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 (124544 PWs) bands (ev):
-22.3771 -22.3135 -22.0825 -22.0050 -21.9888 -21.9247 -21.8955 -21.8758
-21.8136 -21.7812 -21.7494 -21.7434 -21.7228 -21.6756 -21.6492 -21.6178
-21.6059 -21.5786 -21.5738 -21.5653 -21.5243 -21.5130 -21.4928 -21.4918
-21.4843 -21.4768 -21.4556 -21.4476 -21.4104 -21.3825 -21.3815 -21.3746
-21.3579 -21.3392 -21.3358 -21.3225 -21.3193 -21.2944 -21.2744 -21.2543
-21.2350 -21.2185 -21.1993 -21.1934 -21.1813 -21.1643 -21.1532 -21.1464
-21.1360 -21.1294 -21.1199 -21.0799 -21.0770 -21.0606 -21.0521 -21.0447
-21.0297 -21.0093 -21.0043 -20.9966 -20.9927 -20.9858 -20.9710 -20.9505
-20.9416 -20.9247 -20.9100 -20.9001 -20.8888 -20.8797 -20.8728 -20.8598
-20.8029 -20.8007 -20.7883 -20.7863 -20.7813 -20.7767 -20.7574 -20.7502
-20.7458 -20.7346 -20.7293 -20.6999 -20.6814 -20.6659 -20.6546 -20.6117
-20.6002 -20.5963 -20.5869 -20.5763 -20.5634 -20.5404 -20.5304 -20.5115
-20.5004 -20.4943 -20.4731 -20.4600 -20.3991 -20.3617 -20.3607 -20.3332
-20.3181 -20.3043 -20.2880 -20.2722 -20.2590 -20.2158 -20.1778 -20.1451
-20.1379 -20.0691 -20.0138 -19.9764 -19.8210 -19.8069 -19.7962 -19.7483
-19.5300 -19.4131 -19.3939 -19.1915 -19.0449 -10.3525 -10.2256 -10.0343
-10.0282 -10.0204 -9.9598 -9.9420 -9.8786 -9.8684 -9.8067 -9.8000
-9.7835 -9.7491 -9.6911 -9.6849 -9.6741 -9.5500 -9.5377 -9.5261
-9.5235 -9.4925 -9.4800 -9.4636 -9.4321 -9.4105 -9.4088 -9.4006
-9.3919 -9.3721 -9.3529 -9.3364 -9.3246 -9.2968 -9.2895 -9.2669
-9.2523 -9.2436 -9.2283 -9.1933 -9.1915 -9.1456 -9.1294 -9.1103
-9.0956 -9.0899 -9.0637 -9.0570 -9.0447 -9.0437 -9.0333 -9.0259
-9.0118 -9.0014 -8.9948 -8.9805 -8.9527 -8.9473 -8.9360 -8.9062
-8.9022 -8.8900 -8.8877 -8.8727 -8.8625 -8.8480 -8.8289 -8.8189
-8.8084 -8.8015 -8.7977 -8.7729 -8.7563 -8.7416 -8.7125 -8.7015
-8.6978 -8.6779 -8.6758 -8.6662 -8.6342 -8.6283 -8.6201 -8.5932
-8.5763 -8.5623 -8.5569 -8.5558 -8.5392 -8.5220 -8.4828 -8.4701
-8.4568 -8.4436 -8.4212 -8.4152 -8.3927 -8.3890 -8.3627 -8.3611
-8.3498 -8.3314 -8.3247 -8.3228 -8.3202 -8.2868 -8.2451 -8.2117
-8.2026 -8.1934 -8.1353 -8.1306 -8.0756 -8.0623 -7.9947 -7.9768
-7.9655 -7.8848 -7.8763 -7.8534 -7.8016 -7.7769 -7.7664 -7.7263
-7.6505 -7.6144 -7.3166 -7.1650 -7.0422 -6.9120 -6.8152 -6.7648
-6.6898 -6.6809 -6.6586 -6.6402 -6.5773 -6.5378 -6.5252 -6.4648
-6.4336 -6.4318 -6.4270 -6.3831 -6.3728 -6.3133 -6.2782 -6.2617
-6.2472 -6.2138 -6.1707 -6.1538 -6.1267 -6.1198 -6.1053 -6.0820
-6.0659 -6.0482 -6.0293 -6.0020 -5.9885 -5.9744 -5.9597 -5.9271
-5.9009 -5.8711 -5.8591 -5.8309 -5.8118 -5.7973 -5.7716 -5.7416
-5.7221 -5.7103 -5.6968 -5.6744 -5.6557 -5.6373 -5.6304 -5.6012
-5.5967 -5.5773 -5.5556 -5.5071 -5.5032 -5.4876 -5.4687 -5.4497
-5.4368 -5.4268 -5.4121 -5.3864 -5.3629 -5.3525 -5.3425 -5.3192
-5.2976 -5.2775 -5.2630 -5.2506 -5.2434 -5.1837 -5.1646 -5.1541
-5.1198 -5.1113 -5.0916 -5.0782 -5.0533 -5.0425 -5.0203 -5.0024
-4.9779 -4.9628 -4.9474 -4.9424 -4.9071 -4.8799 -4.8621 -4.8439
-4.8364 -4.8326 -4.8166 -4.7854 -4.7770 -4.7480 -4.7276 -4.7200
-4.7034 -4.6743 -4.6407 -4.6179 -4.6103 -4.5791 -4.5717 -4.5417
-4.5359 -4.4795 -4.4501 -4.4124 -4.4052 -4.3715 -4.3651 -4.3225
-4.3093 -4.2716 -4.2339 -4.2095 -4.1778 -4.1083 -4.0796 -4.0480
-4.0453 -4.0238 -3.9950 -3.9639 -3.9521 -3.9414 -3.9168 -3.8953
-3.8437 -3.8232 -3.8211 -3.8108 -3.7857 -3.7781 -3.7608 -3.7552
-3.7501 -3.7234 -3.7121 -3.6987 -3.6815 -3.6793 -3.6755 -3.6701
-3.6496 -3.6420 -3.6325 -3.6074 -3.5959 -3.5945 -3.5803 -3.5752
-3.5523 -3.5386 -3.5167 -3.5125 -3.4942 -3.4859 -3.4784 -3.4672
-3.4594 -3.4321 -3.4296 -3.4124 -3.4029 -3.3998 -3.3858 -3.3760
-3.3702 -3.3571 -3.3527 -3.3478 -3.3354 -3.3280 -3.3142 -3.3042
-3.3007 -3.2942 -3.2764 -3.2695 -3.2622 -3.2462 -3.2316 -3.2302
-3.2232 -3.2208 -3.2051 -3.1960 -3.1764 -3.1743 -3.1657 -3.1504
-3.1372 -3.1314 -3.1256 -3.1151 -3.1086 -3.0875 -3.0798 -3.0767
-3.0629 -3.0537 -3.0347 -3.0117 -3.0041 -2.9993 -2.9846 -2.9776
-2.9688 -2.9521 -2.9495 -2.9122 -2.9011 -2.8902 -2.8708 -2.8581
-2.8510 -2.8475 -2.8237 -2.7824 -2.7533 -2.7361 -2.7270 -2.7139
-2.6973 -2.6823 -2.6740 -2.6672 -2.6460 -2.6261 -2.5987 -2.5765
-2.5304 -2.5179 -2.4982 -2.3998 -2.3680 -2.3251 -2.3164 -2.2536
-2.2108 -2.1048 -2.0054 -1.8973
highest occupied level (ev): -1.8973
! total energy = -4295.31019893 Ry
estimated scf accuracy < 1.9E-12 Ry
convergence has been achieved in 15 iterations
charge density from previous step
total cpu time spent up to now is 18065.5 secs
Self-consistent Calculation
iteration # 1 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-07, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.01E-09, avg # of iterations = 2.0
total cpu time spent up to now is 18093.0 secs
total energy = -4295.31035497 Ry
estimated scf accuracy < 0.00006598 Ry
iteration # 2 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.60E-09, avg # of iterations = 2.0
total cpu time spent up to now is 18108.7 secs
total energy = -4295.31036884 Ry
estimated scf accuracy < 0.00000827 Ry
iteration # 3 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.27E-10, avg # of iterations = 3.0
total cpu time spent up to now is 18125.4 secs
total energy = -4295.31037080 Ry
estimated scf accuracy < 0.00000120 Ry
iteration # 4 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.20E-10, avg # of iterations = 3.0
total cpu time spent up to now is 18140.8 secs
total energy = -4295.31037102 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 5 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.35E-12, avg # of iterations = 3.0
total cpu time spent up to now is 18157.3 secs
total energy = -4295.31037103 Ry
estimated scf accuracy < 9.0E-09 Ry
iteration # 6 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.97E-13, avg # of iterations = 3.0
total cpu time spent up to now is 18173.2 secs
total energy = -4295.31037103 Ry
estimated scf accuracy < 9.1E-10 Ry
iteration # 7 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 3.0
total cpu time spent up to now is 18189.2 secs
total energy = -4295.31037103 Ry
estimated scf accuracy < 5.4E-11 Ry
iteration # 8 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 2.0
total cpu time spent up to now is 18200.9 secs
total energy = -4295.31037103 Ry
estimated scf accuracy < 1.4E-11 Ry
iteration # 9 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 18211.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 (124544 PWs) bands (ev):
-22.3769 -22.3136 -22.0834 -22.0033 -21.9905 -21.9247 -21.8967 -21.8777
-21.8146 -21.7813 -21.7508 -21.7447 -21.7229 -21.6764 -21.6488 -21.6179
-21.6050 -21.5793 -21.5753 -21.5658 -21.5237 -21.5128 -21.4941 -21.4916
-21.4846 -21.4771 -21.4553 -21.4471 -21.4098 -21.3831 -21.3811 -21.3739
-21.3579 -21.3388 -21.3350 -21.3226 -21.3194 -21.2945 -21.2744 -21.2546
-21.2351 -21.2185 -21.1991 -21.1939 -21.1812 -21.1642 -21.1531 -21.1466
-21.1358 -21.1294 -21.1197 -21.0798 -21.0767 -21.0603 -21.0516 -21.0441
-21.0293 -21.0092 -21.0043 -20.9966 -20.9921 -20.9858 -20.9703 -20.9494
-20.9413 -20.9243 -20.9099 -20.9006 -20.8892 -20.8799 -20.8732 -20.8602
-20.8030 -20.8005 -20.7883 -20.7866 -20.7813 -20.7765 -20.7575 -20.7505
-20.7456 -20.7339 -20.7293 -20.6999 -20.6821 -20.6660 -20.6541 -20.6116
-20.5998 -20.5962 -20.5863 -20.5758 -20.5631 -20.5402 -20.5301 -20.5110
-20.4998 -20.4931 -20.4726 -20.4585 -20.3990 -20.3616 -20.3605 -20.3335
-20.3179 -20.3057 -20.2884 -20.2724 -20.2593 -20.2169 -20.1768 -20.1465
-20.1387 -20.0698 -20.0141 -19.9765 -19.8216 -19.8074 -19.7971 -19.7487
-19.5295 -19.4123 -19.3932 -19.1919 -19.0469 -10.3516 -10.2255 -10.0356
-10.0296 -10.0219 -9.9607 -9.9411 -9.8794 -9.8683 -9.8073 -9.8004
-9.7836 -9.7483 -9.6906 -9.6828 -9.6734 -9.5497 -9.5375 -9.5264
-9.5226 -9.4925 -9.4795 -9.4638 -9.4322 -9.4104 -9.4085 -9.4009
-9.3919 -9.3721 -9.3533 -9.3369 -9.3246 -9.2974 -9.2889 -9.2665
-9.2521 -9.2432 -9.2275 -9.1930 -9.1916 -9.1462 -9.1292 -9.1091
-9.0955 -9.0901 -9.0632 -9.0571 -9.0440 -9.0430 -9.0337 -9.0249
-9.0117 -9.0016 -8.9945 -8.9803 -8.9525 -8.9479 -8.9353 -8.9059
-8.9019 -8.8900 -8.8873 -8.8723 -8.8629 -8.8481 -8.8289 -8.8187
-8.8059 -8.8008 -8.7975 -8.7727 -8.7561 -8.7417 -8.7122 -8.7011
-8.6976 -8.6779 -8.6755 -8.6665 -8.6341 -8.6287 -8.6203 -8.5932
-8.5767 -8.5626 -8.5568 -8.5556 -8.5392 -8.5217 -8.4829 -8.4704
-8.4574 -8.4436 -8.4215 -8.4156 -8.3927 -8.3893 -8.3633 -8.3611
-8.3497 -8.3321 -8.3245 -8.3228 -8.3203 -8.2872 -8.2461 -8.2126
-8.2027 -8.1941 -8.1359 -8.1313 -8.0758 -8.0628 -7.9951 -7.9773
-7.9659 -7.8843 -7.8770 -7.8534 -7.8019 -7.7768 -7.7664 -7.7273
-7.6513 -7.6144 -7.3162 -7.1653 -7.0429 -6.9114 -6.8153 -6.7648
-6.6896 -6.6807 -6.6591 -6.6400 -6.5774 -6.5382 -6.5255 -6.4646
-6.4335 -6.4318 -6.4270 -6.3830 -6.3723 -6.3132 -6.2783 -6.2618
-6.2476 -6.2138 -6.1709 -6.1537 -6.1271 -6.1201 -6.1054 -6.0824
-6.0658 -6.0482 -6.0293 -6.0020 -5.9887 -5.9745 -5.9597 -5.9272
-5.9011 -5.8713 -5.8595 -5.8309 -5.8117 -5.7974 -5.7717 -5.7416
-5.7222 -5.7104 -5.6968 -5.6745 -5.6559 -5.6377 -5.6306 -5.6015
-5.5966 -5.5778 -5.5557 -5.5070 -5.5033 -5.4881 -5.4685 -5.4495
-5.4370 -5.4267 -5.4119 -5.3863 -5.3626 -5.3526 -5.3425 -5.3192
-5.2977 -5.2776 -5.2631 -5.2506 -5.2435 -5.1839 -5.1647 -5.1544
-5.1199 -5.1113 -5.0913 -5.0782 -5.0534 -5.0425 -5.0204 -5.0024
-4.9780 -4.9627 -4.9472 -4.9423 -4.9071 -4.8800 -4.8621 -4.8441
-4.8362 -4.8326 -4.8168 -4.7852 -4.7771 -4.7478 -4.7274 -4.7199
-4.7034 -4.6740 -4.6407 -4.6178 -4.6104 -4.5792 -4.5715 -4.5416
-4.5360 -4.4797 -4.4504 -4.4123 -4.4052 -4.3711 -4.3649 -4.3223
-4.3093 -4.2713 -4.2340 -4.2101 -4.1781 -4.1077 -4.0796 -4.0484
-4.0455 -4.0234 -3.9945 -3.9641 -3.9523 -3.9417 -3.9169 -3.8959
-3.8435 -3.8233 -3.8211 -3.8103 -3.7858 -3.7785 -3.7608 -3.7553
-3.7500 -3.7236 -3.7122 -3.6987 -3.6810 -3.6793 -3.6759 -3.6703
-3.6497 -3.6420 -3.6327 -3.6074 -3.5959 -3.5946 -3.5799 -3.5754
-3.5524 -3.5386 -3.5167 -3.5125 -3.4943 -3.4859 -3.4784 -3.4671
-3.4592 -3.4318 -3.4296 -3.4122 -3.4031 -3.4000 -3.3862 -3.3759
-3.3705 -3.3573 -3.3526 -3.3478 -3.3355 -3.3281 -3.3142 -3.3043
-3.3008 -3.2942 -3.2763 -3.2695 -3.2621 -3.2461 -3.2315 -3.2303
-3.2233 -3.2209 -3.2051 -3.1958 -3.1764 -3.1742 -3.1656 -3.1501
-3.1372 -3.1311 -3.1252 -3.1150 -3.1084 -3.0870 -3.0796 -3.0765
-3.0626 -3.0536 -3.0344 -3.0116 -3.0039 -2.9989 -2.9843 -2.9775
-2.9688 -2.9520 -2.9493 -2.9119 -2.9011 -2.8902 -2.8707 -2.8583
-2.8509 -2.8475 -2.8237 -2.7823 -2.7534 -2.7360 -2.7270 -2.7137
-2.6971 -2.6822 -2.6740 -2.6672 -2.6462 -2.6266 -2.5989 -2.5769
-2.5303 -2.5183 -2.4984 -2.4005 -2.3679 -2.3249 -2.3171 -2.2531
-2.2112 -2.1048 -2.0065 -1.8976
highest occupied level (ev): -1.8976
! total energy = -4295.31037103 Ry
estimated scf accuracy < 9.3E-13 Ry
convergence has been achieved in 9 iterations
ROUTINE_ZERO BEGINNING
check_charge 500.000000000000
zero_current : 275.80s CPU 278.94s WALL ( 18 calls)
ZERO CURRENT CALCULATED
routine_zero : 275.80s CPU 278.94s WALL ( 18 calls)
calcolo_i : 202.38s CPU 219.82s WALL ( 18 calls)
IONIC CURRENT CALCULATED
charge density from previous step
total cpu time spent up to now is 18240.0 secs
Self-consistent Calculation
iteration # 1 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-07, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.99E-09, avg # of iterations = 2.0
total cpu time spent up to now is 18267.3 secs
total energy = -4295.31050876 Ry
estimated scf accuracy < 0.00006600 Ry
iteration # 2 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.60E-09, avg # of iterations = 2.0
total cpu time spent up to now is 18283.1 secs
total energy = -4295.31052264 Ry
estimated scf accuracy < 0.00000828 Ry
iteration # 3 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.28E-10, avg # of iterations = 3.0
total cpu time spent up to now is 18299.6 secs
total energy = -4295.31052461 Ry
estimated scf accuracy < 0.00000120 Ry
iteration # 4 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.20E-10, avg # of iterations = 3.0
total cpu time spent up to now is 18315.0 secs
total energy = -4295.31052483 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 5 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.35E-12, avg # of iterations = 3.0
total cpu time spent up to now is 18331.4 secs
total energy = -4295.31052483 Ry
estimated scf accuracy < 9.0E-09 Ry
iteration # 6 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.97E-13, avg # of iterations = 3.0
total cpu time spent up to now is 18347.2 secs
total energy = -4295.31052483 Ry
estimated scf accuracy < 9.1E-10 Ry
iteration # 7 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 3.0
total cpu time spent up to now is 18363.0 secs
total energy = -4295.31052483 Ry
estimated scf accuracy < 5.4E-11 Ry
iteration # 8 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 2.0
total cpu time spent up to now is 18374.6 secs
total energy = -4295.31052483 Ry
estimated scf accuracy < 1.4E-11 Ry
iteration # 9 ecut= 70.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 18385.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 (124544 PWs) bands (ev):
-22.3767 -22.3137 -22.0842 -22.0015 -21.9922 -21.9250 -21.8976 -21.8796
-21.8155 -21.7815 -21.7522 -21.7460 -21.7230 -21.6772 -21.6484 -21.6180
-21.6042 -21.5801 -21.5768 -21.5663 -21.5232 -21.5126 -21.4956 -21.4912
-21.4850 -21.4775 -21.4549 -21.4466 -21.4093 -21.3837 -21.3806 -21.3732
-21.3579 -21.3384 -21.3343 -21.3228 -21.3194 -21.2945 -21.2743 -21.2550
-21.2351 -21.2185 -21.1989 -21.1943 -21.1810 -21.1641 -21.1530 -21.1467
-21.1357 -21.1293 -21.1195 -21.0798 -21.0764 -21.0600 -21.0512 -21.0436
-21.0289 -21.0092 -21.0043 -20.9965 -20.9915 -20.9859 -20.9697 -20.9483
-20.9411 -20.9240 -20.9099 -20.9012 -20.8896 -20.8800 -20.8737 -20.8605
-20.8030 -20.8003 -20.7884 -20.7868 -20.7812 -20.7762 -20.7576 -20.7507
-20.7454 -20.7332 -20.7292 -20.7000 -20.6829 -20.6662 -20.6534 -20.6114
-20.5994 -20.5962 -20.5857 -20.5752 -20.5628 -20.5400 -20.5298 -20.5105
-20.4992 -20.4918 -20.4722 -20.4571 -20.3989 -20.3616 -20.3601 -20.3339
-20.3178 -20.3071 -20.2887 -20.2726 -20.2596 -20.2180 -20.1759 -20.1480
-20.1393 -20.0704 -20.0143 -19.9765 -19.8222 -19.8078 -19.7979 -19.7490
-19.5289 -19.4116 -19.3924 -19.1922 -19.0489 -10.3507 -10.2254 -10.0369
-10.0310 -10.0233 -9.9617 -9.9402 -9.8803 -9.8681 -9.8080 -9.8009
-9.7837 -9.7474 -9.6902 -9.6806 -9.6727 -9.5494 -9.5373 -9.5267
-9.5218 -9.4924 -9.4791 -9.4640 -9.4324 -9.4103 -9.4081 -9.4012
-9.3919 -9.3721 -9.3536 -9.3374 -9.3245 -9.2979 -9.2883 -9.2662
-9.2518 -9.2428 -9.2267 -9.1927 -9.1917 -9.1468 -9.1290 -9.1079
-9.0953 -9.0903 -9.0628 -9.0571 -9.0434 -9.0421 -9.0341 -9.0239
-9.0116 -9.0019 -8.9940 -8.9800 -8.9523 -8.9484 -8.9346 -8.9055
-8.9016 -8.8901 -8.8869 -8.8719 -8.8634 -8.8481 -8.8290 -8.8184
-8.8034 -8.8001 -8.7972 -8.7725 -8.7558 -8.7418 -8.7118 -8.7008
-8.6974 -8.6781 -8.6751 -8.6668 -8.6341 -8.6290 -8.6204 -8.5933
-8.5771 -8.5629 -8.5566 -8.5555 -8.5392 -8.5215 -8.4831 -8.4708
-8.4579 -8.4437 -8.4217 -8.4160 -8.3927 -8.3897 -8.3638 -8.3611
-8.3496 -8.3329 -8.3245 -8.3225 -8.3202 -8.2875 -8.2472 -8.2135
-8.2028 -8.1947 -8.1365 -8.1319 -8.0760 -8.0632 -7.9955 -7.9778
-7.9663 -7.8839 -7.8777 -7.8533 -7.8021 -7.7766 -7.7664 -7.7284
-7.6521 -7.6143 -7.3157 -7.1656 -7.0435 -6.9107 -6.8154 -6.7648
-6.6894 -6.6806 -6.6596 -6.6399 -6.5774 -6.5386 -6.5258 -6.4644
-6.4335 -6.4319 -6.4270 -6.3829 -6.3718 -6.3132 -6.2785 -6.2620
-6.2480 -6.2138 -6.1712 -6.1536 -6.1275 -6.1204 -6.1054 -6.0828
-6.0658 -6.0483 -6.0293 -6.0020 -5.9888 -5.9747 -5.9597 -5.9272
-5.9014 -5.8714 -5.8598 -5.8309 -5.8117 -5.7974 -5.7719 -5.7415
-5.7222 -5.7105 -5.6967 -5.6746 -5.6562 -5.6381 -5.6309 -5.6017
-5.5964 -5.5782 -5.5558 -5.5068 -5.5034 -5.4887 -5.4683 -5.4493
-5.4371 -5.4266 -5.4117 -5.3863 -5.3624 -5.3527 -5.3424 -5.3192
-5.2978 -5.2777 -5.2631 -5.2506 -5.2436 -5.1841 -5.1648 -5.1546
-5.1201 -5.1114 -5.0911 -5.0782 -5.0535 -5.0425 -5.0205 -5.0024
-4.9781 -4.9626 -4.9471 -4.9423 -4.9070 -4.8801 -4.8621 -4.8444
-4.8361 -4.8325 -4.8170 -4.7850 -4.7773 -4.7475 -4.7273 -4.7197
-4.7035 -4.6736 -4.6406 -4.6176 -4.6105 -4.5792 -4.5713 -4.5415
-4.5360 -4.4798 -4.4506 -4.4121 -4.4052 -4.3707 -4.3647 -4.3221
-4.3094 -4.2711 -4.2342 -4.2106 -4.1784 -4.1072 -4.0797 -4.0490
-4.0455 -4.0230 -3.9940 -3.9643 -3.9524 -3.9419 -3.9170 -3.8966
-3.8433 -3.8234 -3.8210 -3.8098 -3.7858 -3.7789 -3.7608 -3.7553
-3.7499 -3.7238 -3.7122 -3.6988 -3.6806 -3.6793 -3.6764 -3.6705
-3.6498 -3.6420 -3.6329 -3.6073 -3.5958 -3.5948 -3.5796 -3.5756
-3.5524 -3.5387 -3.5168 -3.5125 -3.4944 -3.4859 -3.4784 -3.4670
-3.4591 -3.4316 -3.4297 -3.4120 -3.4033 -3.4001 -3.3865 -3.3757
-3.3709 -3.3576 -3.3524 -3.3477 -3.3357 -3.3282 -3.3141 -3.3044
-3.3010 -3.2941 -3.2762 -3.2695 -3.2621 -3.2461 -3.2314 -3.2303
-3.2233 -3.2209 -3.2051 -3.1955 -3.1764 -3.1741 -3.1654 -3.1498
-3.1372 -3.1308 -3.1249 -3.1149 -3.1083 -3.0865 -3.0795 -3.0764
-3.0623 -3.0534 -3.0342 -3.0115 -3.0038 -2.9985 -2.9841 -2.9773
-2.9687 -2.9520 -2.9491 -2.9116 -2.9011 -2.8902 -2.8706 -2.8584
-2.8509 -2.8475 -2.8238 -2.7823 -2.7534 -2.7359 -2.7269 -2.7135
-2.6969 -2.6822 -2.6740 -2.6672 -2.6464 -2.6271 -2.5991 -2.5774
-2.5301 -2.5187 -2.4986 -2.4012 -2.3678 -2.3247 -2.3176 -2.2527
-2.2115 -2.1048 -2.0075 -1.8979
highest occupied level (ev): -1.8979
! total energy = -4295.31052483 Ry
estimated scf accuracy < 9.3E-13 Ry
convergence has been achieved in 9 iterations
charge density from previous step
BEGIN: HARTREE & KOHN
check_charge 499.999999999999
check_charge 500.000000000000
check_charge 500.000000000000
hartree_curr : 100.77s CPU 106.84s WALL ( 18 calls)
HARTREE CURRENT CALCULATED
xc_current : 1.12s CPU 1.13s WALL ( 18 calls)
X-C CURRENT CALCULATED
charge density from previous step
project : 7662.28s CPU 8165.97s WALL ( 52 calls)
kohn-first : 10.20s CPU 10.27s WALL ( 52 calls)
kohn-second : 10.18s CPU 10.24s WALL ( 52 calls)
KOHN POLARIZATION 1 COMPLETED
project : 7810.75s CPU 8325.44s WALL ( 53 calls)
kohn-first : 10.40s CPU 10.47s WALL ( 53 calls)
kohn-second : 10.37s CPU 10.43s WALL ( 53 calls)
KOHN POLARIZATION 2 COMPLETED
project : 7956.46s CPU 8482.39s WALL ( 54 calls)
kohn-first : 10.60s CPU 10.66s WALL ( 54 calls)
kohn-second : 10.57s CPU 10.63s WALL ( 54 calls)
KOHN POLARIZATION 3 COMPLETED
kohn_current : 8321.49s CPU 8853.73s WALL ( 18 calls)
KOHN CURRENT CALCULATED
total energy current: -0.104273052396E-01 0.216559127491E-02 -0.221283680854E-01
center of mass velocity of type 1: -0.232844329914E-20 0.752863333388E-19 0.156781848809E-18
center of mass velocity of type 2: 0.455986812748E-19 -0.776147766379E-20 0.710175206237E-19
Finished reading trajectory traj at step 953552
init_run : 7.28s CPU 7.66s WALL ( 1 calls)
electrons : 8976.20s CPU 9343.50s WALL ( 54 calls)
update_pot : 47.63s CPU 49.56s WALL ( 90 calls)
Called by init_run:
wfcinit : 6.27s CPU 6.60s WALL ( 1 calls)
potinit : 0.31s CPU 0.34s WALL ( 1 calls)
hinit0 : 0.42s CPU 0.43s WALL ( 1 calls)
Called by electrons:
c_bands : 7770.90s CPU 8088.31s WALL ( 618 calls)
sum_band : 1125.98s CPU 1167.70s WALL ( 654 calls)
v_of_rho : 135.11s CPU 140.92s WALL ( 673 calls)
mix_rho : 19.08s CPU 19.79s WALL ( 618 calls)
Called by c_bands:
init_us_2 : 32.87s CPU 33.00s WALL ( 1327 calls)
regterg : 7748.01s CPU 8064.99s WALL ( 618 calls)
Called by *egterg:
rdiaghg : 831.33s CPU 833.48s WALL ( 2242 calls)
h_psi : 11069.90s CPU 11764.51s WALL ( 4929 calls)
g_psi : 19.25s CPU 19.29s WALL ( 1713 calls)
Called by h_psi:
h_psi:calbec : 221.49s CPU 222.29s WALL ( 4929 calls)
vloc_psi : 10559.93s CPU 11252.90s WALL ( 4929 calls)
add_vuspsi : 215.71s CPU 216.27s WALL ( 4929 calls)
General routines
calbec : 375.34s CPU 376.89s WALL ( 7922 calls)
fft : 65.37s CPU 71.34s WALL ( 5402 calls)
ffts : 8.27s CPU 9.21s WALL ( 780 calls)
fftw : 10008.63s CPU 10741.03s WALL ( 2134448 calls)
Parallel routines
fft_scatt_xy : 2446.41s CPU 2457.47s WALL ( 2140630 calls)
fft_scatt_yz : 1815.90s CPU 2516.39s WALL ( 2140630 calls)
PWSCF : 4h59m CPU 5h14m WALL
This run was terminated on: 19:47:36 13Jan2021
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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