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613 lines
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613 lines
34 KiB
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<title>all_currents.x: input description</title>
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</head>
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<body>
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<a name="__top__"></a><table style="border-width: 0; table-layout: auto; width: 100%; text-align: left; vertical-align: top; background: #00395a;">
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<tr><th style="margin: 3 3 3 10; background: #005789; background: linear-gradient(rgba(0,87,137,1),rgba(0,119,189,1)); color: #ffffee; ">
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<h1 style="margin: 10 10 10 15; text-align: left;"> Input File Description </h1>
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<h2 style="margin: 10 10 10 15; text-align: left;"> Program:
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all_currents.x / QEHeat / Quantum ESPRESSO<span style="font-weight: normal;"> (version: 7.4)</span>
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</h2>
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</th></tr>
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<tr><td style="padding: 10 3 3 3; background: #ffffff; color: #222222; ">
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<blockquote style="margin-bottom: 2em;">
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<h3>TABLE OF CONTENTS</h3>
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<blockquote>
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<p><a href="#idm3">INTRODUCTION</a></p>
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<p><a href="#idm35">&ENERGY_CURRENT</a></p>
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<blockquote>
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<a href="#idm36">delta_t</a> | <a href="#idm39">file_output</a> | <a href="#idm46">trajdir</a> | <a href="#idm52">vel_input_units</a> | <a href="#idm58">eta</a> | <a href="#idm61">n_max</a> | <a href="#idm64">first_step</a> | <a href="#idm68">last_step</a> | <a href="#idm72">step_mul</a> | <a href="#idm77">step_rem</a> | <a href="#idm82">ethr_small_step</a> | <a href="#idm86">ethr_big_step</a> | <a href="#idm89">restart</a> | <a href="#idm94">subtract_cm_vel</a> | <a href="#idm97">add_i_current_b</a> | <a href="#idm100">save_dvpsi</a> | <a href="#idm103">re_init_wfc_1</a> | <a href="#idm106">re_init_wfc_2</a> | <a href="#idm110">re_init_wfc_3</a> | <a href="#idm113">three_point_derivative</a> | <a href="#idm118">n_repeat_every_step</a> | <a href="#idm123">n_workers</a> | <a href="#idm132">worker_id</a> | <a href="#idm136">continue_not_converged</a>
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</blockquote>
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</blockquote>
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</blockquote>
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<blockquote>
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<a name="idm3"></a><h3>INTRODUCTION</h3>
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<blockquote><pre>
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Program to compute energy current given the atomic configuration and the velocities of the atoms.
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Note that a very small conv_thr must be given in the ELECTRONS namelist, in the order of 1.D-11.
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The numerical derivative is very sensitive to this parameter and to <a href="#delta_t">delta_t</a>. Careful convergence
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tests are needed. Note that if too relaxed values are chosen, the result can depend on the algorithm
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used to diagonalize the hamiltonian a lot (the 4th/3rd digit can be wrong). Options that allows
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estimating the variance are provided, to reinitialize the wavefunctions and repeat each step many
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times ( <a href="#n_repeat_every_step">n_repeat_every_step</a> <a href="#re_init_wfc_1">re_init_wfc_1</a> <a href="#re_init_wfc_2">re_init_wfc_2</a> <a href="#re_init_wfc_3">re_init_wfc_3</a> ).
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Performance of the calculation can be tuned a little bit with the parameters <a href="#ethr_small_step">ethr_small_step</a>
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and <a href="#ethr_big_step">ethr_big_step</a>, that can avoid the waste of some iterations in the diagonalization of the
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hamiltonian in the first scf step of every scf calculation (the program does 2 scf for each step).
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Note that in order to read atomic velocities, in the namelist CONTROL you must set calculation='md',
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and in the namelist IONS you must set ion_velocities='from_input'. Algorithm for computing finite
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difference derivatives can be set with the option <a href="#three_point_derivative">three_point_derivative</a> .
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This program implements
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Marcolongo, A., Umari, P. & Baroni, S.
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Microscopic theory and quantum simulation of atomic heat transport.
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Nature Phys 12, 80-84 (2016). <a href="https://doi.org/10.1038/nphys3509">https://doi.org/10.1038/nphys3509</a>
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and was originally written by Aris Marcolongo in 2014 at SISSA for his PhD thesis
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( <a href="https://iris.sissa.it/handle/20.500.11767/3897">https://iris.sissa.it/handle/20.500.11767/3897</a> )
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The <b>all_current</b> driver program was rewritten from scratch by Riccardo Bertossa at SISSA in 2020.
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Other contributions are from Davide Tisi (SISSA), Loris Ercole (SISSA - EPFL ) and Federico Grasselli (SISSA).
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Details of the implementation are discussed in
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Marcolongo, Bertossa, Tisi, Baroni, <a href="https://arxiv.org/abs/2104.06383">https://arxiv.org/abs/2104.06383</a> (2021)
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All the namilist but <a href="#ENERGY_CURRENT">ENERGY_CURRENT</a> are the same as the program pw.x
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<b>Structure of the input data:</b>
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===============================================================================
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<b>&ENERGY_CURRENT</b>
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...
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<b>/</b>
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<b>&CONTROL</b>
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MUST SET calculation='md'
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...
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<b>/</b>
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<b>&SYSTEM</b>
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...
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<b>/</b>
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<b>&ELECTRONS</b>
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you may want startingwfc = 'random' (for better standard deviation estimation)
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...
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<b>/</b>
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[ <b>&IONS</b>
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MUST SET ion_velocities='from_input'
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...
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<b>/</b> ]
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[ <b>&CELL</b>
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...
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<b>/</b> ]
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<b>ATOMIC_SPECIES</b>
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X Mass_X PseudoPot_X
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Y Mass_Y PseudoPot_Y
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Z Mass_Z PseudoPot_Z
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<b>ATOMIC_POSITIONS</b> { alat | bohr | crystal | angstrom | crystal_sg }
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X 0.0 0.0 0.0 {if_pos(1) if_pos(2) if_pos(3)}
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Y 0.5 0.0 0.0
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Z O.0 0.2 0.2
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<b>ATOMIC_VELOCITIES</b>
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X 0.0 0.0 0.0
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Y 0.5 0.0 0.0
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Z O.0 0.2 0.2
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<b>K_POINTS</b> { gamma }
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if (gamma)
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nothing to read
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[ <b>CELL_PARAMETERS</b> { alat | bohr | angstrom }
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v1(1) v1(2) v1(3)
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v2(1) v2(2) v2(3)
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v3(1) v3(2) v3(3) ]
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</pre></blockquote>
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</blockquote>
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<a name="idm35"></a><a name="ENERGY_CURRENT"></a><table border="0" width="100%" style="margin-bottom: 20;">
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<tr><th bgcolor="#ddcba6"><h2 style="margin: 10 10 10 15; text-align: left;"> Namelist: <span class="namelist"><span style="font-weight:normal">&</span>ENERGY_CURRENT</span>
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</h2></th></tr>
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<tr><td style="text-align: left; background: #ffebc6; padding: 5 5 5 30; "><table style="border-color: #505087; border-style: solid; border-width: 0; margin-bottom: 10; table-layout: auto; width: 800;"><tbody><tr><td>
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<a name="idm36"></a><a name="delta_t"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">delta_t</th>
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<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
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</tr>
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<tr>
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<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
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<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 1.D0
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</td>
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</tr>
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<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
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Small timestep used to do the numerical derivative needed
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in order to compute some parts of the current. Note that is in the pw.x units.
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</pre></blockquote></td></tr>
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</table>
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<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
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<a name="idm39"></a><a name="file_output"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">file_output</th>
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<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
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</tr>
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<tr>
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<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
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<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 'current_hz'
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</td>
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</tr>
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<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
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The program will write the output in <a href="#file_output">file_output</a> and <a href="#file_output">file_output</a> + '.dat'.
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In the latter file the format of the output is:
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NSTEP t_ps J_x J_y J_z Jele_x Jele_y Jele_z v_cm(1)_x v_cm(1)_y v_cm(1)_z ...
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where J_x, J_y, J_z are the three components of the DFT energy current,
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and can be easily post-processed by other external programs.
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Jele_* are the components of the electronic density current that may be used
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for decorrelation and better data analysis or for calculating the electric current.
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v_cm(1) ... v_cm(nsp) are the center of mass velocities for each atomic species.
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If <a href="#n_repeat_every_step">n_repeat_every_step</a> > 1, an additional file <a href="#file_output">file_output</a> + '.stat' is
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written with the following format:
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NSTEP t_ps mean(J_x) mean(J_y) mean(J_z) std(J_x) std(J_y) std(J_z)
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only one line per step is printed in this case (in the other output files you will
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find every calculation, also repeated ones). std is the standard deviation.
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</pre></blockquote></td></tr>
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</table>
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<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
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<a name="idm46"></a><a name="trajdir"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">trajdir</th>
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<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
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</tr>
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<tr>
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<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
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<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> ''
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</td>
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</tr>
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<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
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Prefix of the cp.x trajectory. The program will try to open the files
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<a href="#trajdir">trajdir</a> .pos and <a href="#trajdir">trajdir</a> .vel
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The files, for n atoms, are formatted like this:
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NSTEP1 t_ps1
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x(1) y(1) z(2)
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. . .
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. . .
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. . .
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x(n) y(n) z(n)
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NSTEP2 t_ps2
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x(1) y(1) z(2)
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. . .
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. . .
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. . .
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x(n) y(n) z(n)
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...
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the order of the atomic types must be the same of the one provided in the input file.
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If the files are not found, only the positions and the velocities from the input file will be used.
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Note that the units are specified by the input file. The units of the velocities are the same of
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the positions with time in atomic units. If a cp.x trajectory is provided (see <a href="#vel_input_units">vel_input_units</a> )
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a factor 2 can be used for the velocities.
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</pre></blockquote></td></tr>
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</table>
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<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
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<a name="idm52"></a><a name="vel_input_units"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">vel_input_units</th>
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<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
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</tr>
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<tr>
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<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
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<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 'PW'
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</td>
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</tr>
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<tr><td align="left" valign="top" colspan="2"><blockquote>
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<pre style="margin-bottom: -1em;">
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This multiplies or not by a factor 2 the velocities given in the input.
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Available options are:
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</pre>
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<dl style="margin-left: 1.5em;">
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<dt><tt><span class="flag">'CP'</span> :</tt></dt>
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<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
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assume velocities are given in cp.x time units (thus multiplying by 2 the velocities)
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</pre></dd>
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</dl>
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<dl style="margin-left: 1.5em;">
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<dt><tt><span class="flag">'PW'</span> :</tt></dt>
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<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
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assume velocities are given in pw.x time units
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</pre></dd>
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</dl>
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</blockquote></td></tr>
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</table>
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<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
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<a name="idm58"></a><a name="eta"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">eta</th>
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<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
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</tr>
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<tr>
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<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
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<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 1.D0
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</td>
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</tr>
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<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;"> Convergence parameter for Ewald-like sums
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</pre></blockquote></td></tr>
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</table>
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<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
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<a name="idm61"></a><a name="n_max"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">n_max</th>
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<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
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</tr>
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<tr>
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<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
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<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 5
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</td>
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</tr>
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<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;"> Number of images in each direction used to converge some sums.
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</pre></blockquote></td></tr>
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</table>
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<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
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<a name="idm64"></a><a name="first_step"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">first_step</th>
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<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
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</tr>
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<tr>
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<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
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<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 0
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</td>
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</tr>
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<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
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The program will start with step istep >= <a href="#first_step">first_step</a>.
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If greater than zero the input file's positions and velocities will be ignored.
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Note that this is not a sequential index but refers to the indexes reported in
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the input trajectory file. The index of 0 is assigned to the snapshot described
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in the input namelist file.
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</pre></blockquote></td></tr>
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</table>
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<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
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<a name="idm68"></a><a name="last_step"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">last_step</th>
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<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
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</tr>
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<tr>
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<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
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<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 0
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</td>
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</tr>
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<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
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The program will end with step istep <= <a href="#last_step">last_step</a>.
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|
If 0, it will stop at the end of the trajectory file
|
|
Note that this is not a sequential index but refers to the indexes reported in
|
|
the input trajectory file.
|
|
</pre></blockquote></td></tr>
|
|
</table>
|
|
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
|
<a name="idm72"></a><a name="step_mul"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
|
<tr>
|
|
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">step_mul</th>
|
|
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
|
|
</tr>
|
|
<tr>
|
|
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
|
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 1
|
|
</td>
|
|
</tr>
|
|
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
|
The program will use the step only if
|
|
MOD(step, <a href="#step_mul">step_mul</a>) == <a href="#step_rem">step_rem</a>.
|
|
</pre></blockquote></td></tr>
|
|
</table>
|
|
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
|
<a name="idm77"></a><a name="step_rem"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
|
<tr>
|
|
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">step_rem</th>
|
|
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
|
|
</tr>
|
|
<tr>
|
|
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
|
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 0
|
|
</td>
|
|
</tr>
|
|
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
|
The program will use the step only if
|
|
MOD(step, <a href="#step_mul">step_mul</a>) == <a href="#step_rem">step_rem</a>.
|
|
</pre></blockquote></td></tr>
|
|
</table>
|
|
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
|
<a name="idm82"></a><a name="ethr_small_step"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
|
<tr>
|
|
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">ethr_small_step</th>
|
|
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
|
|
</tr>
|
|
<tr>
|
|
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
|
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 1.D-7
|
|
</td>
|
|
</tr>
|
|
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
|
Diagonalization threshold after the small <a href="#delta_t">delta_t</a> numerical derivative step.
|
|
(the system changed a very little)
|
|
</pre></blockquote></td></tr>
|
|
</table>
|
|
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
|
<a name="idm86"></a><a name="ethr_big_step"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
|
<tr>
|
|
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">ethr_big_step</th>
|
|
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
|
|
</tr>
|
|
<tr>
|
|
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
|
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 1.D-3
|
|
</td>
|
|
</tr>
|
|
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
|
Diagonalization threshold at the beginning of each step but the first,
|
|
for wich the pw.x input value is used.
|
|
</pre></blockquote></td></tr>
|
|
</table>
|
|
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
|
<a name="idm89"></a><a name="restart"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
|
<tr>
|
|
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">restart</th>
|
|
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
|
</tr>
|
|
<tr>
|
|
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
|
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .false.
|
|
</td>
|
|
</tr>
|
|
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
|
If true try to read <a href="#file_output">file_output</a> .dat and try to set <a href="#first_step">first_step</a> to the
|
|
last step in the file + 1
|
|
</pre></blockquote></td></tr>
|
|
</table>
|
|
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
|
<a name="idm94"></a><a name="subtract_cm_vel"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
|
<tr>
|
|
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">subtract_cm_vel</th>
|
|
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
|
</tr>
|
|
<tr>
|
|
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
|
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .false.
|
|
</td>
|
|
</tr>
|
|
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
|
If true subtract from the velocities of all atoms for every step
|
|
the center of mass velocity for each atomic type.
|
|
It help to decorrelate a little the mass flux from the energy flux
|
|
</pre></blockquote></td></tr>
|
|
</table>
|
|
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
|
<a name="idm97"></a><a name="add_i_current_b"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
|
<tr>
|
|
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">add_i_current_b</th>
|
|
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
|
</tr>
|
|
<tr>
|
|
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
|
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .false.
|
|
</td>
|
|
</tr>
|
|
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
|
If true adds to the energy current a part that is correctly implemented only for cubic cells.
|
|
This part is in the form of a sum over the atomic types of a constant time the center of mass velocity
|
|
of the atomic type. It does not change the value of the thermal conductivity when the formula for the
|
|
multicomponent case with the inverse of the Schur complement is used, and in the single component
|
|
or solid case this is a non-diffusive contribution.
|
|
</pre></blockquote></td></tr>
|
|
</table>
|
|
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
|
<a name="idm100"></a><a name="save_dvpsi"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
|
<tr>
|
|
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">save_dvpsi</th>
|
|
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
|
</tr>
|
|
<tr>
|
|
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
|
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .false.
|
|
</td>
|
|
</tr>
|
|
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
|
If true allocate the space needed for saving the solution of the linear system betweew every calculation.
|
|
The iterative algorithm will always start from there. By default it starts always from scratch.
|
|
</pre></blockquote></td></tr>
|
|
</table>
|
|
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
|
<a name="idm103"></a><a name="re_init_wfc_1"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
|
<tr>
|
|
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">re_init_wfc_1</th>
|
|
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
|
</tr>
|
|
<tr>
|
|
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
|
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .false.
|
|
</td>
|
|
</tr>
|
|
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
|
If true initializes, as specified in the ELECTRON namelist of the PW section, the wavefunctions
|
|
before the first ground state calculation, then compute the charge density.
|
|
Otherwise use the last calculated wavefunctions.
|
|
</pre></blockquote></td></tr>
|
|
</table>
|
|
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
|
<a name="idm106"></a><a name="re_init_wfc_2"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
|
<tr>
|
|
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">re_init_wfc_2</th>
|
|
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
|
</tr>
|
|
<tr>
|
|
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
|
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .false.
|
|
</td>
|
|
</tr>
|
|
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
|
If true initializes, as specified in the ELECTRON namelist of the PW section, the wavefunctions
|
|
before the second ground state calculation, then compute the charge density.
|
|
Otherwise use the last calculated wavefunctions.
|
|
Note that if <a href="#three_point_derivative">three_point_derivative</a> is false, this has no effect.
|
|
</pre></blockquote></td></tr>
|
|
</table>
|
|
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
|
<a name="idm110"></a><a name="re_init_wfc_3"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
|
<tr>
|
|
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">re_init_wfc_3</th>
|
|
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
|
</tr>
|
|
<tr>
|
|
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
|
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .false.
|
|
</td>
|
|
</tr>
|
|
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
|
If true initializes, as specified in the ELECTRON namelist of the PW section, the wavefunctions
|
|
before the third ground state calculation, then compute the charge density.
|
|
Otherwise use the last calculated wavefunctions.
|
|
</pre></blockquote></td></tr>
|
|
</table>
|
|
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
|
<a name="idm113"></a><a name="three_point_derivative"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
|
<tr>
|
|
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">three_point_derivative</th>
|
|
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
|
</tr>
|
|
<tr>
|
|
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
|
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .true.
|
|
</td>
|
|
</tr>
|
|
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
|
If true calculates three ground stated: one at t - <a href="#delta_t">delta_t</a> /2, one at t and one at t + <a href="#delta_t">delta_t</a>/2.
|
|
Obviously it needs more computer time, but the derivative should be better.
|
|
</pre></blockquote></td></tr>
|
|
</table>
|
|
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
|
<a name="idm118"></a><a name="n_repeat_every_step"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
|
<tr>
|
|
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">n_repeat_every_step</th>
|
|
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
|
|
</tr>
|
|
<tr>
|
|
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
|
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 1
|
|
</td>
|
|
</tr>
|
|
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
|
Number of repetition of the full current calculation for each step. If > 1, the file <a href="#file_output">file_output</a> + '.stat'
|
|
is written with some statistics. Note that if you don't specify at least <a href="#re_init_wfc_1">re_init_wfc_1</a> ,this may be useless.
|
|
You may want to specify startingwfc = 'random' in the ELECTRONS namelist.
|
|
</pre></blockquote></td></tr>
|
|
</table>
|
|
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
|
<a name="idm123"></a><a name="n_workers"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
|
<tr>
|
|
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">n_workers</th>
|
|
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
|
|
</tr>
|
|
<tr>
|
|
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
|
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 0
|
|
</td>
|
|
</tr>
|
|
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
|
The calculation over all the trajectory is splitted in <a href="#n_workers">n_workers</a> chunks. Then to run the code over all
|
|
the trajectory you must run <a href="#n_workers">n_workers</a> input files each one with a different <a href="#worker_id">worker_id</a>,
|
|
from 0 to <a href="#n_workers">n_workers</a> - 1 . Those inputs can run at the same time in the same folder. The <a href="#worker_id">worker_id</a>
|
|
will be appended to the outdir folder and to the <a href="#file_output">file_output</a> input variables, so you can safely run all
|
|
the inputs in the same directory at the same time.
|
|
</pre></blockquote></td></tr>
|
|
</table>
|
|
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
|
<a name="idm132"></a><a name="worker_id"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
|
<tr>
|
|
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">worker_id</th>
|
|
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
|
|
</tr>
|
|
<tr>
|
|
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
|
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 0
|
|
</td>
|
|
</tr>
|
|
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
|
See <a href="#n_workers">n_workers</a> variable
|
|
</pre></blockquote></td></tr>
|
|
</table>
|
|
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
|
<a name="idm136"></a><a name="continue_not_converged"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
|
<tr>
|
|
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">continue_not_converged</th>
|
|
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
|
</tr>
|
|
<tr>
|
|
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
|
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .false.
|
|
</td>
|
|
</tr>
|
|
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
|
If it is not possible to find a ground state for a given frame of the trajectory, go to the next one.
|
|
You will not find this step in the output file(s).
|
|
</pre></blockquote></td></tr>
|
|
</table>
|
|
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
|
</td></tr></tbody></table></td></tr>
|
|
</table>
|
|
</td></tr>
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</table>
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<small>
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This file has been created by helpdoc utility on Wed Oct 16 19:26:53 CEST 2024.
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</small>
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</body>
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</html>
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