mirror of https://gitlab.com/QEF/q-e.git
142 lines
5.3 KiB
Plaintext
142 lines
5.3 KiB
Plaintext
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Program DVSCF_Q2R v.7.2 starts on 12Mar2024 at 19:16:40
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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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"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
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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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4710 MiB available memory on the printing compute node when the environment starts
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Reading xml data from directory:
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./BAs.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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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 451 451 139 6423 6423 1067
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Using Slab Decomposition
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Reading grid info from file BAs.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 27000 6 8
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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 = 4
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List of q in the star:
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1 0.500000000 -0.500000000 0.500000000
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2 -0.500000000 -0.500000000 -0.500000000
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3 -0.500000000 0.500000000 0.500000000
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4 0.500000000 0.500000000 -0.500000000
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Number of q in the star = 3
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List of q in the star:
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1 0.000000000 -1.000000000 0.000000000
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2 0.000000000 0.000000000 -1.000000000
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3 1.000000000 0.000000000 0.000000000
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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 Message from routine init_vloc:
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Interpolation table for Vloc re-allocated
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3 4 5 6 7 8
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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 0 0 0
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rlatt_cart 0.0000 0.0000 0.0000
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sum_w_pot 898.175044 898.175044 898.175044
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sum_w_pot 784.335069 784.335069 784.335069
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unit_cell_index 2
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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 1533.713360 1533.713360 2900.438343
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sum_w_pot 1347.698404 1347.698404 2920.899344
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unit_cell_index 3
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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 2900.438343 1533.713360 1533.713360
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sum_w_pot 2920.899344 1347.698404 1347.698404
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unit_cell_index 4
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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 1006.460162 2373.254312 1006.460162
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sum_w_pot 1199.229412 2772.431640 1199.229412
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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 1533.713360 2900.438343 1533.713360
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sum_w_pot 1347.698404 2920.899344 1347.698404
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unit_cell_index 6
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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 2373.254312 1006.460162 1006.460162
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sum_w_pot 2772.431640 1199.229412 1199.229412
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unit_cell_index 7
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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 1006.460162 1006.460162 2373.254312
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sum_w_pot 1199.229412 1199.229412 2772.431640
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unit_cell_index 8
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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 486.292360 486.292360 486.292360
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sum_w_pot 540.602613 540.602613 540.602613
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read_dvscf : 0.10s CPU 0.11s WALL ( 1 calls)
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dvscf_bare : 0.02s CPU 0.02s WALL ( 1 calls)
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mul_iqr : 0.01s CPU 0.01s WALL ( 1 calls)
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dvscf_shift : 0.03s CPU 0.04s WALL ( 8 calls)
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calc_w_pot : 0.02s CPU 0.03s WALL ( 8 calls)
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write_w_pot : 0.01s CPU 0.01s WALL ( 8 calls)
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DVSCF_Q2R : 0.29s CPU 0.33s WALL
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This run was terminated on: 19:16:40 12Mar2024
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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