mirror of https://gitlab.com/QEF/q-e.git
275 lines
11 KiB
Plaintext
275 lines
11 KiB
Plaintext
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Program DVSCF_Q2R v.6.5 starts on 9Apr2020 at 16:53:15
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 1 processors
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MPI processes distributed on 1 nodes
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Fft bands division: nmany = 1
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Reading xml data from directory:
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./diam.save/
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation= PZ
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( 1 1 0 0 0 0 0)
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Any further DFT definition will be discarded
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Please, verify this is what you really want
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file C.UPF: wavefunction(s) 3d renormalized
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G-vector sticks info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Sum 121 121 55 893 893 229
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Reading grid info from file diam.dyn0
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Reading epsilon and Born effective charge from file
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Done reading epsilon and Born effective charge
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Allocating dvscf, shape 4096 6 27
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Done allocating dvscf
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Reading and rotating dvscf files (induced part of dvscf)
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Number of q in the star = 1
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List of q in the star:
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1 0.000000000 0.000000000 0.000000000
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Number of q in the star = 8
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List of q in the star:
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1 -0.333333333 0.333333333 -0.333333333
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2 0.333333333 0.333333333 -0.333333333
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3 -0.333333333 -0.333333333 -0.333333333
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4 0.333333333 -0.333333333 0.333333333
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5 -0.333333333 0.333333333 0.333333333
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6 0.333333333 -0.333333333 -0.333333333
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7 -0.333333333 -0.333333333 0.333333333
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8 0.333333333 0.333333333 0.333333333
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Number of q in the star = 6
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List of q in the star:
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1 0.000000000 0.666666667 0.000000000
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2 0.000000000 -0.666666667 0.000000000
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3 0.000000000 0.000000000 -0.666666667
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4 -0.666666667 0.000000000 0.000000000
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5 0.000000000 0.000000000 0.666666667
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6 0.666666667 0.000000000 0.000000000
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Number of q in the star = 12
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List of q in the star:
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1 0.666666667 0.000000000 0.666666667
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2 -0.666666667 0.000000000 -0.666666667
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3 0.666666667 0.000000000 -0.666666667
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4 -0.666666667 0.000000000 0.666666667
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5 0.666666667 -0.666666667 0.000000000
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6 0.000000000 -0.666666667 0.666666667
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7 -0.666666667 0.666666667 0.000000000
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8 -0.666666667 -0.666666667 0.000000000
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9 0.666666667 0.666666667 0.000000000
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10 0.000000000 0.666666667 0.666666667
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11 0.000000000 0.666666667 -0.666666667
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12 0.000000000 -0.666666667 -0.666666667
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Renormalize induced part of dvscf for charge neutrality
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Charge neutrality done
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Computing bare part of dvscf
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1 2 3 4 5 6 7 8 9 10
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11 12 13 14 15 16 17 18 19 20
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21 22 23 24 25 26 27
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Computing and subtracting long-range part of dvscf
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Long-range part done
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Fourier transforming dvscf to w_pot, writing to file
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unit_cell_index 1
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rlatt_crys -1 -1 -1
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rlatt_cart 1.0000 -1.0000 -1.0000
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sum_w_pot 9.174277 9.174277 9.174277
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sum_w_pot 12.885070 12.885070 12.885070
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unit_cell_index 2
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rlatt_crys -1 -1 0
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rlatt_cart 0.5000 -0.5000 -1.0000
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sum_w_pot 14.062851 14.062851 19.596086
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sum_w_pot 19.278058 19.278058 23.929151
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unit_cell_index 3
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rlatt_crys -1 -1 1
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rlatt_cart 0.0000 0.0000 -1.0000
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sum_w_pot 7.689830 7.689830 15.426501
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sum_w_pot 10.719581 10.719581 12.225607
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unit_cell_index 4
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rlatt_crys -1 0 -1
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rlatt_cart 1.0000 -0.5000 -0.5000
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sum_w_pot 19.596086 14.062851 14.062851
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sum_w_pot 23.929151 19.278058 19.278058
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unit_cell_index 5
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rlatt_crys -1 0 0
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rlatt_cart 0.5000 0.0000 -0.5000
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sum_w_pot 83.754093 93.220828 83.754093
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sum_w_pot 116.074682 130.158029 116.074682
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unit_cell_index 6
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rlatt_crys -1 0 1
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rlatt_cart 0.0000 0.5000 -0.5000
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sum_w_pot 42.574358 35.790136 30.573128
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sum_w_pot 44.432920 29.645038 33.283583
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unit_cell_index 7
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rlatt_crys -1 1 -1
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rlatt_cart 1.0000 0.0000 0.0000
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sum_w_pot 15.426501 7.689830 7.689830
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sum_w_pot 12.225607 10.719581 10.719581
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unit_cell_index 8
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rlatt_crys -1 1 0
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rlatt_cart 0.5000 0.5000 0.0000
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sum_w_pot 30.573128 35.790136 42.574358
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sum_w_pot 33.283583 29.645038 44.432920
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unit_cell_index 9
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rlatt_crys -1 1 1
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rlatt_cart 0.0000 1.0000 0.0000
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sum_w_pot 8.307747 10.352621 8.307747
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sum_w_pot 6.745614 12.573697 6.745614
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unit_cell_index 10
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rlatt_crys 0 -1 -1
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rlatt_cart 0.5000 -1.0000 -0.5000
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sum_w_pot 14.062851 19.596086 14.062851
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sum_w_pot 19.278058 23.929151 19.278058
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unit_cell_index 11
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rlatt_crys 0 -1 0
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rlatt_cart 0.0000 -0.5000 -0.5000
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sum_w_pot 93.220828 83.754093 83.754093
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sum_w_pot 130.158029 116.074682 116.074682
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unit_cell_index 12
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rlatt_crys 0 -1 1
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rlatt_cart -0.5000 0.0000 -0.5000
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sum_w_pot 35.790136 42.574358 30.573128
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sum_w_pot 29.645038 44.432920 33.283583
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unit_cell_index 13
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rlatt_crys 0 0 -1
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rlatt_cart 0.5000 -0.5000 0.0000
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sum_w_pot 83.754093 83.754093 93.220828
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sum_w_pot 116.074682 116.074682 130.158029
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unit_cell_index 14
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rlatt_crys 0 0 0
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rlatt_cart 0.0000 0.0000 0.0000
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sum_w_pot 2912.732016 2912.732016 2912.732016
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sum_w_pot 2891.242884 2891.242884 2891.242884
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unit_cell_index 15
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rlatt_crys 0 0 1
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rlatt_cart -0.5000 0.5000 0.0000
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sum_w_pot 78.149977 78.149977 94.574609
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sum_w_pot 52.965409 52.965409 66.214638
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unit_cell_index 16
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rlatt_crys 0 1 -1
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rlatt_cart 0.5000 0.0000 0.5000
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sum_w_pot 30.573128 42.574358 35.790136
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sum_w_pot 33.283583 44.432920 29.645038
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unit_cell_index 17
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rlatt_crys 0 1 0
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rlatt_cart 0.0000 0.5000 0.5000
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sum_w_pot 94.574609 78.149977 78.149977
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sum_w_pot 66.214638 52.965409 52.965409
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unit_cell_index 18
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rlatt_crys 0 1 1
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rlatt_cart -0.5000 1.0000 0.5000
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sum_w_pot 16.515157 27.183244 16.515157
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sum_w_pot 12.690372 18.751905 12.690372
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unit_cell_index 19
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rlatt_crys 1 -1 -1
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rlatt_cart 0.0000 -1.0000 0.0000
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sum_w_pot 7.689830 15.426501 7.689830
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sum_w_pot 10.719581 12.225607 10.719581
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unit_cell_index 20
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rlatt_crys 1 -1 0
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rlatt_cart -0.5000 -0.5000 0.0000
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sum_w_pot 35.790136 30.573128 42.574358
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sum_w_pot 29.645038 33.283583 44.432920
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unit_cell_index 21
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rlatt_crys 1 -1 1
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rlatt_cart -1.0000 0.0000 0.0000
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sum_w_pot 10.352621 8.307747 8.307747
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sum_w_pot 12.573697 6.745614 6.745614
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unit_cell_index 22
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rlatt_crys 1 0 -1
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rlatt_cart 0.0000 -0.5000 0.5000
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sum_w_pot 42.574358 30.573128 35.790136
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sum_w_pot 44.432920 33.283583 29.645038
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unit_cell_index 23
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rlatt_crys 1 0 0
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rlatt_cart -0.5000 0.0000 0.5000
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sum_w_pot 78.149977 94.574609 78.149977
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sum_w_pot 52.965409 66.214638 52.965409
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unit_cell_index 24
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rlatt_crys 1 0 1
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rlatt_cart -1.0000 0.5000 0.5000
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sum_w_pot 27.183244 16.515157 16.515157
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sum_w_pot 18.751905 12.690372 12.690372
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unit_cell_index 25
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rlatt_crys 1 1 -1
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rlatt_cart 0.0000 0.0000 1.0000
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sum_w_pot 8.307747 8.307747 10.352621
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sum_w_pot 6.745614 6.745614 12.573697
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unit_cell_index 26
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rlatt_crys 1 1 0
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rlatt_cart -0.5000 0.5000 1.0000
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sum_w_pot 16.515157 16.515157 27.183244
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sum_w_pot 12.690372 12.690372 18.751905
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unit_cell_index 27
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rlatt_crys 1 1 1
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rlatt_cart -1.0000 1.0000 1.0000
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sum_w_pot 11.592164 11.592164 11.592164
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sum_w_pot 9.035405 9.035405 9.035405
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read_dvscf : 0.05s CPU 0.05s WALL ( 1 calls)
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dvscf_bare : 0.11s CPU 0.11s WALL ( 1 calls)
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mul_iqr : 0.01s CPU 0.01s WALL ( 1 calls)
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dvscf_shift : 0.02s CPU 0.02s WALL ( 27 calls)
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calc_w_pot : 0.04s CPU 0.04s WALL ( 27 calls)
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write_w_pot : 0.00s CPU 0.02s WALL ( 27 calls)
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DVSCF_Q2R : 0.34s CPU 0.37s WALL
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This run was terminated on: 16:53:15 9Apr2020
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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