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QianruipkuQianruipku
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add istate.info
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+63
-3
lines changed

6 files changed

+63
-3
lines changed

‎tests/integrate/127_PW_15_PK_AF_wfcinit/OUT.autotest/WAVEFUNC1.dat‎

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‎tests/integrate/127_PW_15_PK_AF_wfcinit/OUT.autotest/WAVEFUNC2.dat‎

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‎tests/integrate/127_PW_15_PK_AF_wfcinit/OUT.autotest/WAVEFUNC3.dat‎

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‎tests/integrate/127_PW_15_PK_AF_wfcinit/OUT.autotest/WAVEFUNC4.dat‎

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‎tests/integrate/127_PW_15_PK_AF_wfcinit/OUT.autotest/istate.info‎

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BAND Spin up Energy(ev) Occupation Spin down Energy(ev) Occupation Kpoint = 1 (0 0 0)
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1 -56.3932 0.5 -56.3932 0.5
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2 -53.583 0.5 -53.5829 0.5
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3 -11.4825 0.5 -11.4825 0.5
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4 -11.058 0.5 -11.0579 0.5
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5 -10.821 0.5 -10.8209 0.5
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6 -7.24911 0.5 -7.24904 0.5
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7 -5.28557 0.5 -5.28553 0.5
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8 -4.62133 0.5 -4.62126 0.5
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9 39.3069 0.5 39.307 0.5
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10 44.1239 0.5 44.1239 0.5
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11 48.161 0.5 48.161 0.5
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12 48.3365 0.5 48.3366 0.5
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13 48.6717 0.5 48.6717 0.5
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14 53.6459 0.5 53.646 0.5
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15 54.1258 0.5 54.1259 0.5
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16 57.3527 0.402559 57.3528 0.402548
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17 57.3943 0.393835 57.3944 0.393811
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18 65.8633 0 65.8633 0
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19 75.6282 0 75.6282 0
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20 76.094 0 76.0941 0
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21 84.0706 0 84.0707 0
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22 84.2534 0 84.2534 0
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23 91.8867 0 91.8868 0
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24 96.6634 0 96.6634 0
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25 96.7592 0 96.7592 0
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26 97.3787 0 97.3787 0
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27 103.631 0 103.631 0
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BAND Spin up Energy(ev) Occupation Spin down Energy(ev) Occupation Kpoint = 2 (0.5 0 0)
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1 -54.3124 0.5 -54.3124 0.5
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2 -54.3124 0.5 -54.3124 0.5
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3 -9.8566 0.5 -9.85653 0.5
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4 -9.85658 0.5 -9.85653 0.5
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5 -8.32421 0.5 -8.32417 0.5
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6 -8.3242 0.5 -8.32417 0.5
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7 -7.8453 0.5 -7.84524 0.5
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8 -7.84529 0.5 -7.84523 0.5
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9 44.927 0.5 44.927 0.5
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10 44.927 0.5 44.927 0.5
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11 47.1194 0.5 47.1195 0.5
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12 47.1194 0.5 47.1195 0.5
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13 56.9466 0.464143 56.9466 0.464138
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14 56.9466 0.464143 56.9466 0.464138
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15 57.4224 0.387685 57.4225 0.387659
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16 57.4224 0.387683 57.4225 0.387658
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17 75.3445 0 75.3445 0
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18 75.3445 0 75.3445 0
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19 79.1035 0 79.1035 0
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20 79.1035 0 79.1035 0
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21 87.7451 0 87.7451 0
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22 87.7451 0 87.7451 0
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23 94.8668 0 94.8668 0
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24 94.8668 0 94.8668 0
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25 98.4822 0 98.4822 0
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26 98.4822 0 98.4822 0
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27 107.756 0 107.756 0
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‎tests/integrate/127_PW_15_PK_AF_wfcinit/result.ref‎

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etotref -6182.745501726183
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etotperatomref -3091.3727508631
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totaltimeref 0.33
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etotref -6182.745501720449
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etotperatomref -3091.3727508602
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totaltimeref 0.28

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