Tomoki-YAMASHITA
commented
2 weeks ago If there are no errors in the DFT calculations and everything is progressing smoothly, those four scores may still be high. Can you check if the scores or energy have changed?
It might be a good idea to increase the number of steps for optimization at a time.
Dear Dr. Yamashita,
When searching my systems (combing with QE7.3 code), it repeats the selections many many times, i.e., the laqa_select_id file puts out the following information from the 66th step,
So, how to solve this issue, would you like to give any suggestions? The laqa_select_id and cryspy.in (part information) files are attached.
Selection ID ........ 66 1 90 39 28 67 1 90 39 28 68 1 90 39 28 69 1 90 39 28 70 1 90 39 28 71 1 90 39 28 72 1 90 39 28 73 1 90 39 28 74 1 90 39 28 75 1 90 39 28 76 1 90 39 28 77 1 90 39 28 78 1 90 39 28 79 1 90 39 28 80 1 90 39 28 81 1 90 39 28 82 1 90 39 28 83 1 90 39 28 84 1 90 39 28 85 1 90 39 28 86 1 90 39 28 87 1 90 39 28 88 1 90 39 28 89 1 90 39 28 90 1 90 39 28 91 1 90 39 28 92 1 90 39 28 93 1 90 39 28 94 1 90 39 28 95 1 90 39 28 96 1 90 39 28 97 1 90 39 28 98 1 90 39 28 99 1 90 39 28 100 1 90 39 28 101 1 90 39 28 102 1 90 39 28 103 1 90 39 28 104 1 90 39 28 105 1 90 39 28 106 1 90 39 28 107 1 90 39 28 108 1 90 39 28 109 1 90 39 28 110 1 90 39 28 111 1 90 39 28 112 1 90 39 28 113 1 90 39 28 114 1 90 39 28 115 1 90 39 28 116 90 39 1 28 117 90 39 1 28 118 90 39 1 28 119 90 39 1 28 120 90 39 1 28 121 90 39 1 28 122 90 39 1 28 123 90 39 1 28 124 90 39 1 28 125 90 39 1 28 126 90 39 1 28 127 90 39 1 28 128 90 39 1 28 129 90 39 1 28 130 90 39 1 28 131 90 1 39 28 132 90 1 39 28 133 90 1 39 28 134 90 1 39 28 135 90 1 39 28 136 90 1 39 28 137 90 1 39 28 138 90 1 39 28 139 90 1 39 28 140 90 1 39 28 141 90 1 39 28 142 90 1 39 28 143 1 90 39 28 144 1 90 39 28 145 1 90 39 28 146 1 90 39 28 147 1 90 39 28 148 1 90 39 28 149 1 90 39 28 150 1 90 39 28 151 1 90 39 28 152 1 90 39 28 153 1 90 39 28 154 1 90 39 28 155 1 90 39 28 156 1 90 39 28
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