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3946 lines
228 KiB
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h1 {
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font-size:24px;
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}
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</style>
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<title>cp.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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cp.x / CP / Quantum Espresso<span style="font-weight: normal;"> (version: 6.4)</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="#idm4">&CONTROL</a></p>
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<blockquote>
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<a href="#idm5">calculation</a> | <a href="#idm8">title</a> | <a href="#idm11">verbosity</a> | <a href="#idm14">isave</a> | <a href="#idm19">restart_mode</a> | <a href="#idm22">nstep</a> | <a href="#idm25">iprint</a> | <a href="#idm28">tstress</a> | <a href="#idm31">tprnfor</a> | <a href="#idm34">dt</a> | <a href="#idm37">outdir</a> | <a href="#idm40">saverho</a> | <a href="#idm42">prefix</a> | <a href="#idm45">ndr</a> | <a href="#idm48">ndw</a> | <a href="#idm51">tabps</a> | <a href="#idm55">max_seconds</a> | <a href="#idm58">etot_conv_thr</a> | <a href="#idm61">forc_conv_thr</a> | <a href="#idm64">ekin_conv_thr</a> | <a href="#idm67">disk_io</a> | <a href="#idm70">memory</a> | <a href="#idm73">pseudo_dir</a> | <a href="#idm76">tefield</a>
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</blockquote>
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<p><a href="#idm79">&SYSTEM</a></p>
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<blockquote>
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<a href="#idm80">ibrav</a> | <a href="#idm85">celldm</a> | <a href="#idm90">A</a> | <a href="#idm91">B</a> | <a href="#idm92">C</a> | <a href="#idm93">cosAB</a> | <a href="#idm94">cosAC</a> | <a href="#idm95">cosBC</a> | <a href="#idm97">nat</a> | <a href="#idm100">ntyp</a> | <a href="#idm103">nbnd</a> | <a href="#idm106">tot_charge</a> | <a href="#idm109">tot_magnetization</a> | <a href="#idm112">ecutwfc</a> | <a href="#idm115">ecutrho</a> | <a href="#idm120">nr1</a> | <a href="#idm121">nr2</a> | <a href="#idm122">nr3</a> | <a href="#idm125">nr1s</a> | <a href="#idm126">nr2s</a> | <a href="#idm127">nr3s</a> | <a href="#idm130">nr1b</a> | <a href="#idm131">nr2b</a> | <a href="#idm132">nr3b</a> | <a href="#idm134">occupations</a> | <a href="#idm136">degauss</a> | <a href="#idm139">smearing</a> | <a href="#idm141">nspin</a> | <a href="#idm144">ecfixed</a> | <a href="#idm147">qcutz</a> | <a href="#idm150">q2sigma</a> | <a href="#idm153">input_dft</a> | <a href="#idm156">exx_fraction</a> | <a href="#idm159">lda_plus_u</a> | <a href="#idm166">Hubbard_U</a> | <a href="#idm170">vdw_corr</a> | <a href="#idm173">london_s6</a> | <a href="#idm176">london_rcut</a> | <a href="#idm179">ts_vdw</a> | <a href="#idm182">ts_vdw_econv_thr</a> | <a href="#idm185">ts_vdw_isolated</a> | <a href="#idm188">assume_isolated</a>
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</blockquote>
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<p><a href="#idm191">&ELECTRONS</a></p>
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<blockquote>
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<a href="#idm192">electron_maxstep</a> | <a href="#idm195">electron_dynamics</a> | <a href="#idm198">conv_thr</a> | <a href="#idm201">niter_cg_restart</a> | <a href="#idm204">efield</a> | <a href="#idm207">epol</a> | <a href="#idm210">emass</a> | <a href="#idm213">emass_cutoff</a> | <a href="#idm216">orthogonalization</a> | <a href="#idm219">ortho_eps</a> | <a href="#idm222">ortho_max</a> | <a href="#idm225">ortho_para</a> | <a href="#idm229">electron_damping</a> | <a href="#idm232">electron_velocities</a> | <a href="#idm236">electron_temperature</a> | <a href="#idm239">ekincw</a> | <a href="#idm242">fnosee</a> | <a href="#idm245">startingwfc</a> | <a href="#idm248">tcg</a> | <a href="#idm251">maxiter</a> | <a href="#idm254">passop</a> | <a href="#idm257">n_inner</a> | <a href="#idm260">ninter_cold_restart</a> | <a href="#idm263">lambda_cold</a> | <a href="#idm266">grease</a> | <a href="#idm269">ampre</a>
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</blockquote>
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<p><a href="#idm272">&IONS</a></p>
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||
<blockquote>
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<a href="#idm274">ion_dynamics</a> | <a href="#idm276">ion_positions</a> | <a href="#idm279">ion_velocities</a> | <a href="#idm285">ion_damping</a> | <a href="#idm288">ion_radius</a> | <a href="#idm291">iesr</a> | <a href="#idm294">ion_nstepe</a> | <a href="#idm297">remove_rigid_rot</a> | <a href="#idm300">ion_temperature</a> | <a href="#idm303">tempw</a> | <a href="#idm306">fnosep</a> | <a href="#idm309">tolp</a> | <a href="#idm314">nhpcl</a> | <a href="#idm317">nhptyp</a> | <a href="#idm320">nhgrp</a> | <a href="#idm323">fnhscl</a> | <a href="#idm326">ndega</a> | <a href="#idm329">tranp</a> | <a href="#idm333">amprp</a> | <a href="#idm337">greasp</a>
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</blockquote>
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<p><a href="#idm340">&CELL</a></p>
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<blockquote>
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<a href="#idm342">cell_parameters</a> | <a href="#idm344">cell_dynamics</a> | <a href="#idm347">cell_velocities</a> | <a href="#idm349">cell_damping</a> | <a href="#idm352">press</a> | <a href="#idm355">wmass</a> | <a href="#idm358">cell_factor</a> | <a href="#idm361">cell_temperature</a> | <a href="#idm364">temph</a> | <a href="#idm367">fnoseh</a> | <a href="#idm370">greash</a> | <a href="#idm373">cell_dofree</a>
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</blockquote>
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<p><a href="#idm376">&PRESS_AI</a></p>
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<blockquote>
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<a href="#idm378">abivol</a> | <a href="#idm381">abisur</a> | <a href="#idm384">P_ext</a> | <a href="#idm387">pvar</a> | <a href="#idm390">P_in</a> | <a href="#idm393">P_fin</a> | <a href="#idm396">Surf_t</a> | <a href="#idm399">rho_thr</a> | <a href="#idm403">dthr</a>
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</blockquote>
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<p><a href="#idm407">&WANNIER</a></p>
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<blockquote>
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<a href="#idm410">wf_efield</a> | <a href="#idm413">wf_switch</a> | <a href="#idm416">sw_len</a> | <a href="#idm421">efx0</a> | <a href="#idm422">efy0</a> | <a href="#idm423">efz0</a> | <a href="#idm427">efx1</a> | <a href="#idm428">efy1</a> | <a href="#idm429">efz1</a> | <a href="#idm431">wfsd</a> | <a href="#idm434">wfdt</a> | <a href="#idm437">maxwfdt</a> | <a href="#idm440">nit</a> | <a href="#idm443">nsd</a> | <a href="#idm446">wf_q</a> | <a href="#idm449">wf_friction</a> | <a href="#idm452">nsteps</a> | <a href="#idm455">tolw</a> | <a href="#idm458">adapt</a> | <a href="#idm461">calwf</a> | <a href="#idm464">nwf</a> | <a href="#idm467">wffort</a> | <a href="#idm470">writev</a> | <a href="#idm473">exx_neigh</a> | <a href="#idm476">exx_dis_cutoff</a> | <a href="#idm479">exx_poisson_eps</a> | <a href="#idm482">exx_ps_rcut_self</a> | <a href="#idm485">exx_ps_rcut_pair</a> | <a href="#idm488">exx_me_rcut_self</a> | <a href="#idm491">exx_me_rcut_pair</a>
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</blockquote>
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<p><a href="#idm494">ATOMIC_SPECIES</a></p>
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<blockquote>
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<a href="#idm498">X</a> | <a href="#idm500">Mass_X</a> | <a href="#idm502">PseudoPot_X</a>
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</blockquote>
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<p><a href="#idm504">ATOMIC_POSITIONS</a></p>
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<blockquote>
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<a href="#idm516">X</a> | <a href="#idm520">x</a> | <a href="#idm521">y</a> | <a href="#idm522">z</a> | <a href="#idm527">if_pos(1)</a> | <a href="#idm528">if_pos(2)</a> | <a href="#idm529">if_pos(3)</a>
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</blockquote>
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<p><a href="#idm530">ATOMIC_VELOCITIES</a></p>
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<blockquote>
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<a href="#idm538">V</a> | <a href="#idm542">vx</a> | <a href="#idm543">vy</a> | <a href="#idm544">vz</a>
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</blockquote>
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<p><a href="#idm545">CELL_PARAMETERS</a></p>
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<blockquote>
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<a href="#idm555">v1</a> | <a href="#idm556">v2</a> | <a href="#idm557">v3</a>
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</blockquote>
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<p><a href="#idm558">REF_CELL_PARAMETERS</a></p>
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<blockquote>
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<a href="#idm568">v1</a> | <a href="#idm569">v2</a> | <a href="#idm570">v3</a>
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</blockquote>
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<p><a href="#idm571">CONSTRAINTS</a></p>
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<blockquote>
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<a href="#idm576">nconstr</a> | <a href="#idm579">constr_tol</a> | <a href="#idm583">constr_type</a> | <a href="#idm586">constr(1)</a> | <a href="#idm587">constr(2)</a> | <a href="#idm589">constr(3)</a> | <a href="#idm590">constr(4)</a> | <a href="#idm593">constr_target</a>
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</blockquote>
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<p><a href="#idm595">OCCUPATIONS</a></p>
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<blockquote>
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<a href="#idm600">f_inp1</a> | <a href="#idm603">f_inp2</a>
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</blockquote>
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<p><a href="#idm605">ATOMIC_FORCES</a></p>
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<blockquote>
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<a href="#idm610">X</a> | <a href="#idm614">fx</a> | <a href="#idm615">fy</a> | <a href="#idm616">fz</a>
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</blockquote>
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<p><a href="#idm617">PLOT_WANNIER</a></p>
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<blockquote><a href="#idm622">iwf</a></blockquote>
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<p><a href="#idm624">AUTOPILOT</a></p>
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<blockquote><a href="#idm629">pilot_rule</a></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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Input data format: { } = optional, [ ] = it depends, | = or
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All quantities whose dimensions are not explicitly specified are in
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HARTREE ATOMIC UNITS. Charge is "number" charge (i.e. not multiplied
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by e); potentials are in energy units (i.e. they are multiplied by e)
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BEWARE: TABS, DOS <CR><LF> CHARACTERS ARE POTENTIAL SOURCES OF TROUBLE
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Comment lines in namelists can be introduced by a "!", exactly as in
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fortran code. Comments lines in ``cards'' can be introduced by
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either a "!" or a "#" character in the first position of a line.
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Do not start any line in ``cards'' with a "/" character.
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Structure of the input data:
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===============================================================================
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&CONTROL
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...
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/
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&SYSTEM
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...
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/
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&ELECTRONS
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...
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/
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[ &IONS
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...
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/ ]
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[ &CELL
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...
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/ ]
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[ &WANNIER
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...
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/ ]
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ATOMIC_SPECIES
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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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ATOMIC_POSITIONS { alat | bohr | crystal | angstrom }
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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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[ CELL_PARAMETERS { 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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[ OCCUPATIONS
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f_inp1(1) f_inp1(2) f_inp1(3) ... f_inp1(10)
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f_inp1(11) f_inp1(12) ... f_inp1(nbnd)
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[ f_inp2(1) f_inp2(2) f_inp2(3) ... f_inp2(10)
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f_inp2(11) f_inp2(12) ... f_inp2(nbnd) ] ]
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[ CONSTRAINTS
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nconstr { constr_tol }
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constr_type(.) constr(1,.) constr(2,.) [ constr(3,.) constr(4,.) ] { constr_target(.) } ]
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[ ATOMIC_FORCES
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label_1 Fx(1) Fy(1) Fz(1)
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.....
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label_n Fx(n) Fy(n) Fz(n) ]
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</pre></blockquote>
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</blockquote>
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<a name="idm4"></a><a name="CONTROL"></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>CONTROL</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="idm5"></a><a name="calculation"></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; ">calculation</th>
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<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
|
||
</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; "> 'cp'
|
||
</td>
|
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</tr>
|
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<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
a string describing the task to be performed:
|
||
'cp',
|
||
'scf',
|
||
'nscf',
|
||
'relax',
|
||
'vc-relax',
|
||
'vc-cp',
|
||
'cp-wf',
|
||
'vc-cp-wf'
|
||
|
||
(vc = variable-cell).
|
||
(wf = Wannier functions).
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm8"></a><a name="title"></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; ">title</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</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; "> 'MD Simulation '
|
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</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
reprinted on output.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm11"></a><a name="verbosity"></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>
|
||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">verbosity</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</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; "> 'low'
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
In order of decreasing verbose output:
|
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'debug' | 'high' | 'medium' | 'low','default' | 'minimal'
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm14"></a><a name="isave"></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; ">isave</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; "> 100
|
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</td>
|
||
</tr>
|
||
<tr>
|
||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>See:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "><a href="#ndr">ndr</a></td>
|
||
</tr>
|
||
<tr>
|
||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>See:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "><a href="#ndw">ndw</a></td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
Number of steps between successive savings of
|
||
information needed to restart the run.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm19"></a><a name="restart_mode"></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_mode</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</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; "> 'restart'
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
'from_scratch' : from scratch
|
||
'restart' : from previous interrupted run
|
||
'reset_counters' : continue a previous simulation,
|
||
performs "nstep" new steps, resetting
|
||
the counter and averages
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm22"></a><a name="nstep"></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; ">nstep</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; ">
|
||
50
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
number of Car-Parrinello steps performed in this run
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm25"></a><a name="iprint"></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; ">iprint</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; "> 10
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
Number of steps between successive writings of relevant physical quantities
|
||
to files named as "prefix.???" depending on "prefix" parameter.
|
||
In the standard output relevant quantities are written every 10*iprint steps.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm28"></a><a name="tstress"></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; ">tstress</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;">
|
||
Write stress tensor to standard output each "iprint" steps.
|
||
It is set to .TRUE. automatically if
|
||
calculation='vc-relax'
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm31"></a><a name="tprnfor"></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; ">tprnfor</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;">
|
||
print forces. Set to .TRUE. when ions are moving.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm34"></a><a name="dt"></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; ">dt</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.D0
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
time step for molecular dynamics, in Hartree atomic units
|
||
(1 a.u.=2.4189 * 10^-17 s : beware, PW code use
|
||
Rydberg atomic units, twice that much!!!)
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm37"></a><a name="outdir"></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; ">outdir</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</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; ">
|
||
value of the ESPRESSO_TMPDIR environment variable if set;
|
||
current directory ('./') otherwise
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
input, temporary, trajectories and output files are found
|
||
in this directory.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm40"></a><a name="saverho"></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; ">saverho</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
This flag controls the saving of charge density in CP codes:
|
||
If .TRUE. save charge density to restart dir,
|
||
If .FALSE. do not save charge density.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm42"></a><a name="prefix"></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; ">prefix</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</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; "> 'cp'
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
prepended to input/output filenames:
|
||
prefix.pos : atomic positions
|
||
prefix.vel : atomic velocities
|
||
prefix.for : atomic forces
|
||
prefix.cel : cell parameters
|
||
prefix.str : stress tensors
|
||
prefix.evp : energies
|
||
prefix.hrs : Hirshfeld effective volumes (ts-vdw)
|
||
prefix.eig : eigen values
|
||
prefix.nos : Nose-Hoover variables
|
||
prefix.spr : spread of Wannier orbitals
|
||
prefix.wfc : center of Wannier orbitals
|
||
prefix.ncg : number of Poisson CG steps (PBE0)
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm45"></a><a name="ndr"></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; ">ndr</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; "> 50
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
Units for input and output restart file.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm48"></a><a name="ndw"></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; ">ndw</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; "> 50
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
Units for input and output restart file.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm51"></a><a name="tabps"></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; ">tabps</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;">
|
||
.true. to compute the volume and/or the surface of an isolated
|
||
system for finite pressure/finite surface tension calculations
|
||
(<a href="https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.94.145501">PRL 94, 145501 (2005)</a>; JCP 124, 074103 (2006)).
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm55"></a><a name="max_seconds"></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; ">max_seconds</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, or 150 days, i.e. no time limit
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
jobs stops after max_seconds CPU time. Used to prevent
|
||
a hard kill from the queuing system.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm58"></a><a name="etot_conv_thr"></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; ">etot_conv_thr</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; "> 1.0D-4
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
convergence threshold on total energy (a.u) for ionic
|
||
minimization: the convergence criterion is satisfied
|
||
when the total energy changes less than etot_conv_thr
|
||
between two consecutive scf steps.
|
||
See also forc_conv_thr - both criteria must be satisfied
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm61"></a><a name="forc_conv_thr"></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; ">forc_conv_thr</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; "> 1.0D-3
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
convergence threshold on forces (a.u) for ionic
|
||
minimization: the convergence criterion is satisfied
|
||
when all components of all forces are smaller than
|
||
forc_conv_thr.
|
||
See also etot_conv_thr - both criteria must be satisfied
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm64"></a><a name="ekin_conv_thr"></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; ">ekin_conv_thr</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; "> 1.0D-6
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
convergence criterion for electron minimization:
|
||
convergence is achieved when "ekin < ekin_conv_thr".
|
||
See also etot_conv_thr - both criteria must be satisfied.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm67"></a><a name="disk_io"></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; ">disk_io</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</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; "> 'default'
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
'high': CP code will write Kohn-Sham wfc files and additional
|
||
information in data-file.xml in order to restart
|
||
with a PW calculation or to use postprocessing tools.
|
||
If disk_io is not set to 'high', the data file
|
||
written by CP will not be readable by PW or PostProc.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm70"></a><a name="memory"></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; ">memory</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</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; "> 'default'
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
'small': NO LONGER IMPLEMENTED SINCE v.6.3
|
||
memory-saving tricks are implemented. Currently:
|
||
- the G-vectors are sorted only locally, not globally
|
||
- they are not collected and written to file
|
||
For large systems, the memory and time gain is sizable
|
||
but the resulting data files are not portable - use it
|
||
only if you do not need to re-read the data file
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm73"></a><a name="pseudo_dir"></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; ">pseudo_dir</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</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; ">
|
||
value of the $ESPRESSO_PSEUDO environment variable if set;
|
||
'$HOME/espresso/pseudo/' otherwise
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
directory containing pseudopotential files
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm76"></a><a name="tefield"></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; ">tefield</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. a homogeneous finite electric field described
|
||
through the modern theory of the polarization is applied.
|
||
</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>
|
||
<a name="idm79"></a><a name="SYSTEM"></a><table border="0" width="100%" style="margin-bottom: 20;">
|
||
<tr><th bgcolor="#ddcba6"><h2 style="margin: 10 10 10 15; text-align: left;"> Namelist: <span class="namelist"><span style="font-weight:normal">&</span>SYSTEM</span>
|
||
</h2></th></tr>
|
||
<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>
|
||
<a name="idm80"></a><a name="ibrav"></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; ">ibrav</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>Status:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> REQUIRED
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
Bravais-lattice index. If ibrav /= 0, specify EITHER
|
||
[ celldm(1)-celldm(6) ] OR [ A,B,C,cosAB,cosAC,cosBC ]
|
||
but NOT both. The lattice parameter "alat" is set to
|
||
alat = celldm(1) (in a.u.) or alat = A (in Angstrom);
|
||
see below for the other parameters.
|
||
For ibrav=0 specify the lattice vectors in CELL_PARAMETER,
|
||
optionally the lattice parameter alat = celldm(1) (in a.u.)
|
||
or = A (in Angstrom), or else it is taken from CELL_PARAMETERS
|
||
|
||
ibrav structure celldm(2)-celldm(6)
|
||
or: b,c,cosbc,cosac,cosab
|
||
0 free
|
||
crystal axis provided in input: see card CELL_PARAMETERS
|
||
|
||
1 cubic P (sc)
|
||
v1 = a(1,0,0), v2 = a(0,1,0), v3 = a(0,0,1)
|
||
|
||
2 cubic F (fcc)
|
||
v1 = (a/2)(-1,0,1), v2 = (a/2)(0,1,1), v3 = (a/2)(-1,1,0)
|
||
|
||
3 cubic I (bcc)
|
||
v1 = (a/2)(1,1,1), v2 = (a/2)(-1,1,1), v3 = (a/2)(-1,-1,1)
|
||
-3 cubic I (bcc), more symmetric axis:
|
||
v1 = (a/2)(-1,1,1), v2 = (a/2)(1,-1,1), v3 = (a/2)(1,1,-1)
|
||
|
||
4 Hexagonal and Trigonal P celldm(3)=c/a
|
||
v1 = a(1,0,0), v2 = a(-1/2,sqrt(3)/2,0), v3 = a(0,0,c/a)
|
||
|
||
5 Trigonal R, 3fold axis c celldm(4)=cos(gamma)
|
||
The crystallographic vectors form a three-fold star around
|
||
the z-axis, the primitive cell is a simple rhombohedron:
|
||
v1 = a(tx,-ty,tz), v2 = a(0,2ty,tz), v3 = a(-tx,-ty,tz)
|
||
where c=cos(gamma) is the cosine of the angle gamma between
|
||
any pair of crystallographic vectors, tx, ty, tz are:
|
||
tx=sqrt((1-c)/2), ty=sqrt((1-c)/6), tz=sqrt((1+2c)/3)
|
||
-5 Trigonal R, 3fold axis <111> celldm(4)=cos(gamma)
|
||
The crystallographic vectors form a three-fold star around
|
||
<111>. Defining a' = a/sqrt(3) :
|
||
v1 = a' (u,v,v), v2 = a' (v,u,v), v3 = a' (v,v,u)
|
||
where u and v are defined as
|
||
u = tz - 2*sqrt(2)*ty, v = tz + sqrt(2)*ty
|
||
and tx, ty, tz as for case ibrav=5
|
||
Note: if you prefer x,y,z as axis in the cubic limit,
|
||
set u = tz + 2*sqrt(2)*ty, v = tz - sqrt(2)*ty
|
||
See also the note in Modules/latgen.f90
|
||
|
||
6 Tetragonal P (st) celldm(3)=c/a
|
||
v1 = a(1,0,0), v2 = a(0,1,0), v3 = a(0,0,c/a)
|
||
|
||
7 Tetragonal I (bct) celldm(3)=c/a
|
||
v1=(a/2)(1,-1,c/a), v2=(a/2)(1,1,c/a), v3=(a/2)(-1,-1,c/a)
|
||
|
||
8 Orthorhombic P celldm(2)=b/a
|
||
celldm(3)=c/a
|
||
v1 = (a,0,0), v2 = (0,b,0), v3 = (0,0,c)
|
||
|
||
9 Orthorhombic base-centered(bco) celldm(2)=b/a
|
||
celldm(3)=c/a
|
||
v1 = (a/2, b/2,0), v2 = (-a/2,b/2,0), v3 = (0,0,c)
|
||
-9 as 9, alternate description
|
||
v1 = (a/2,-b/2,0), v2 = (a/2, b/2,0), v3 = (0,0,c)
|
||
|
||
10 Orthorhombic face-centered celldm(2)=b/a
|
||
celldm(3)=c/a
|
||
v1 = (a/2,0,c/2), v2 = (a/2,b/2,0), v3 = (0,b/2,c/2)
|
||
|
||
11 Orthorhombic body-centered celldm(2)=b/a
|
||
celldm(3)=c/a
|
||
v1=(a/2,b/2,c/2), v2=(-a/2,b/2,c/2), v3=(-a/2,-b/2,c/2)
|
||
|
||
12 Monoclinic P, unique axis c celldm(2)=b/a
|
||
celldm(3)=c/a,
|
||
celldm(4)=cos(ab)
|
||
v1=(a,0,0), v2=(b*cos(gamma),b*sin(gamma),0), v3 = (0,0,c)
|
||
where gamma is the angle between axis a and b.
|
||
-12 Monoclinic P, unique axis b celldm(2)=b/a
|
||
celldm(3)=c/a,
|
||
celldm(5)=cos(ac)
|
||
v1 = (a,0,0), v2 = (0,b,0), v3 = (c*cos(beta),0,c*sin(beta))
|
||
where beta is the angle between axis a and c
|
||
|
||
13 Monoclinic base-centered celldm(2)=b/a
|
||
celldm(3)=c/a,
|
||
celldm(4)=cos(gamma)
|
||
v1 = ( a/2, 0, -c/2),
|
||
v2 = (b*cos(gamma), b*sin(gamma), 0 ),
|
||
v3 = ( a/2, 0, c/2),
|
||
where gamma=angle between axis a and b projected on xy plane
|
||
|
||
-13 Monoclinic base-centered celldm(2)=b/a
|
||
(unique axis b) celldm(3)=c/a,
|
||
celldm(5)=cos(beta)
|
||
v1 = ( a/2, -b/2, 0),
|
||
v2 = ( a/2, b/2, 0),
|
||
v3 = (c*cos(beta), 0, c*sin(beta)),
|
||
where beta=angle between axis a and c projected on xz plane
|
||
|
||
14 Triclinic celldm(2)= b/a,
|
||
celldm(3)= c/a,
|
||
celldm(4)= cos(bc),
|
||
celldm(5)= cos(ac),
|
||
celldm(6)= cos(ab)
|
||
v1 = (a, 0, 0),
|
||
v2 = (b*cos(gamma), b*sin(gamma), 0)
|
||
v3 = (c*cos(beta), c*(cos(alpha)-cos(beta)cos(gamma))/sin(gamma),
|
||
c*sqrt( 1 + 2*cos(alpha)cos(beta)cos(gamma)
|
||
- cos(alpha)^2-cos(beta)^2-cos(gamma)^2 )/sin(gamma) )
|
||
where alpha is the angle between axis b and c
|
||
beta is the angle between axis a and c
|
||
gamma is the angle between axis a and b
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<table style="border-color: #bb9977; border-style: solid; border-width: 3; margin-bottom: 10; table-layout: auto; background-color: #FFddbb; width: 100%; padding: 5 5 0 30"><tr><td>
|
||
<p><b> Either:
|
||
</b></p>
|
||
<a name="idm85"></a><a name="celldm"></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 width="20%" style="white-space: nowrap; text-align: left; vertical-align: top; background: #ffff99; padding: 2 2 2 10; ">celldm(i), i=1,6</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>See:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "><a href="#ibrav">ibrav</a></td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
Crystallographic constants - see the "ibrav" variable.
|
||
Specify either these OR A,B,C,cosAB,cosBC,cosAC NOT both.
|
||
Only needed values (depending on "ibrav") must be specified
|
||
alat = celldm(1) is the lattice parameter "a" (in BOHR)
|
||
If ibrav=0, only celldm(1) is used if present;
|
||
cell vectors are read from card CELL_PARAMETERS
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<p><b> Or:
|
||
</b></p>
|
||
<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="white-space: nowrap; background: #ffff99; padding: 2 2 2 10; ">
|
||
<a name="idm90"></a><a name="A"></a>A, <a name="idm91"></a><a name="B"></a>B, <a name="idm92"></a><a name="C"></a>C, <a name="idm93"></a><a name="cosAB"></a>cosAB, <a name="idm94"></a><a name="cosAC"></a>cosAC, <a name="idm95"></a><a name="cosBC"></a>cosBC</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
Traditional crystallographic constants: a,b,c in ANGSTROM
|
||
cosAB = cosine of the angle between axis a and b (gamma)
|
||
cosAC = cosine of the angle between axis a and c (beta)
|
||
cosBC = cosine of the angle between axis b and c (alpha)
|
||
The axis are chosen according to the value of "ibrav".
|
||
Specify either these OR "celldm" but NOT both.
|
||
Only needed values (depending on "ibrav") must be specified
|
||
The lattice parameter alat = A (in ANGSTROM )
|
||
If ibrav = 0, only A is used if present;
|
||
cell vectors are read from card CELL_PARAMETERS
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
</td></tr></table>
|
||
<a name="idm97"></a><a name="nat"></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; ">nat</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>Status:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> REQUIRED
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
number of atoms in the unit cell
|
||
</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="ntyp"></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; ">ntyp</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>Status:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> REQUIRED
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
number of types of atoms in the unit cell
|
||
</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="nbnd"></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; ">nbnd</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; ">
|
||
for an insulator, nbnd = number of valence bands
|
||
(nbnd = # of electrons /2);
|
||
for a metal, 20% more (minimum 4 more)
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
number of electronic states (bands) to be calculated.
|
||
Note that in spin-polarized calculations the number of
|
||
k-point, not the number of bands per k-point, is doubled
|
||
</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="tot_charge"></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; ">tot_charge</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; "> 0.0
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
total charge of the system. Useful for simulations with charged cells.
|
||
By default the unit cell is assumed to be neutral (tot_charge=0).
|
||
tot_charge=+1 means one electron missing from the system,
|
||
tot_charge=-1 means one additional electron, and so on.
|
||
|
||
In a periodic calculation a compensating jellium background is
|
||
inserted to remove divergences if the cell is not neutral.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm109"></a><a name="tot_magnetization"></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; ">tot_magnetization</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 [unspecified]
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
total majority spin charge - minority spin charge.
|
||
Used to impose a specific total electronic magnetization.
|
||
If unspecified, the tot_magnetization variable is ignored
|
||
and the electronic magnetization is determined by the
|
||
occupation numbers (see card OCCUPATIONS) read from input.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm112"></a><a name="ecutwfc"></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; ">ecutwfc</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>Status:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> REQUIRED
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
kinetic energy cutoff (Ry) for wavefunctions
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm115"></a><a name="ecutrho"></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; ">ecutrho</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; "> 4 * ecutwfc
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
kinetic energy cutoff (Ry) for charge density and potential
|
||
For norm-conserving pseudopotential you should stick to the
|
||
default value, you can reduce it by a little but it will
|
||
introduce noise especially on forces and stress.
|
||
If there are ultrasoft PP, a larger value than the default is
|
||
often desirable (ecutrho = 8 to 12 times ecutwfc, typically).
|
||
PAW datasets can often be used at 4*ecutwfc, but it depends
|
||
on the shape of augmentation charge: testing is mandatory.
|
||
The use of gradient-corrected functional, especially in cells
|
||
with vacuum, or for pseudopotential without non-linear core
|
||
correction, usually requires an higher values of ecutrho
|
||
to be accurately converged.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<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="white-space: nowrap; background: #ffff99; padding: 2 2 2 10; ">
|
||
<a name="idm120"></a><a name="nr1"></a>nr1, <a name="idm121"></a><a name="nr2"></a>nr2, <a name="idm122"></a><a name="nr3"></a>nr3</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>See:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "><a href="#ecutrho">ecutrho</a></td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
three-dimensional FFT mesh (hard grid) for charge
|
||
density (and scf potential). If not specified
|
||
the grid is calculated based on the cutoff for
|
||
charge density.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<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="white-space: nowrap; background: #ffff99; padding: 2 2 2 10; ">
|
||
<a name="idm125"></a><a name="nr1s"></a>nr1s, <a name="idm126"></a><a name="nr2s"></a>nr2s, <a name="idm127"></a><a name="nr3s"></a>nr3s</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
three-dimensional mesh for wavefunction FFT and for the smooth
|
||
part of charge density ( smooth grid ).
|
||
Coincides with nr1, nr2, nr3 if ecutrho = 4 * ecutwfc ( default )
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<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="white-space: nowrap; background: #ffff99; padding: 2 2 2 10; ">
|
||
<a name="idm130"></a><a name="nr1b"></a>nr1b, <a name="idm131"></a><a name="nr2b"></a>nr2b, <a name="idm132"></a><a name="nr3b"></a>nr3b</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
dimensions of the "box" grid for Ultrasoft pseudopotentials
|
||
must be specified if Ultrasoft PP are present
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm134"></a><a name="occupations"></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; ">occupations</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
a string describing the occupation of the electronic states.
|
||
In the case of conjugate gradient style of minimization
|
||
of the electronic states, if occupations is set to 'ensemble',
|
||
this allows ensemble DFT calculations for metallic systems
|
||
</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="degauss"></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; ">degauss</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; "> 0.D0 Ry
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
parameter for the smearing function, only used for ensemble DFT
|
||
calculations
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm139"></a><a name="smearing"></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; ">smearing</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
a string describing the kind of occupations for electronic states
|
||
in the case of ensemble DFT (occupations == 'ensemble' );
|
||
now only Fermi-Dirac ('fd') case is implemented
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm141"></a><a name="nspin"></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; ">nspin</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;">
|
||
nspin = 1 : non-polarized calculation (default)
|
||
|
||
nspin = 2 : spin-polarized calculation, LSDA
|
||
(magnetization along z axis)
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm144"></a><a name="ecfixed"></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; ">ecfixed</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; "> 0.0
|
||
</td>
|
||
</tr>
|
||
<tr>
|
||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>See:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "><a href="#q2sigma">q2sigma</a></td>
|
||
</tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm147"></a><a name="qcutz"></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; ">qcutz</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; "> 0.0
|
||
</td>
|
||
</tr>
|
||
<tr>
|
||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>See:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "><a href="#q2sigma">q2sigma</a></td>
|
||
</tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm150"></a><a name="q2sigma"></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; ">q2sigma</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; "> 0.1
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
ecfixed, qcutz, q2sigma: parameters for modified functional to be
|
||
used in variable-cell molecular dynamics (or in stress calculation).
|
||
"ecfixed" is the value (in Rydberg) of the constant-cutoff;
|
||
"qcutz" and "q2sigma" are the height and the width (in Rydberg)
|
||
of the energy step for reciprocal vectors whose square modulus
|
||
is greater than "ecfixed". In the kinetic energy, G^2 is
|
||
replaced by G^2 + qcutz * (1 + erf ( (G^2 - ecfixed)/q2sigma) )
|
||
See: M. Bernasconi et al, J. Phys. Chem. Solids 56, 501 (1995)
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm153"></a><a name="input_dft"></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; ">input_dft</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</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; "> read from pseudopotential files
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
Exchange-correlation functional: eg 'PBE', 'BLYP' etc
|
||
See Modules/funct.f90 for allowed values.
|
||
Overrides the value read from pseudopotential files.
|
||
Use with care and if you know what you are doing!
|
||
|
||
Use 'PBE0' to perform hybrid functional calculation using Wannier functions.
|
||
Allowed calculation: 'cp-wf' and 'vc-cp-wf'
|
||
See CP specific user manual for further guidance (or in CPV/Doc/user_guide.tex)
|
||
and examples in CPV/examples/EXX-wf-example.
|
||
Also see related keywords starting with exx_.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm156"></a><a name="exx_fraction"></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; ">exx_fraction</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; "> it depends on the specified functional
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
Fraction of EXX for hybrid functional calculations. In the case of
|
||
input_dft='PBE0', the default value is 0.25.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm159"></a><a name="lda_plus_u"></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; ">lda_plus_u</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;">
|
||
lda_plus_u = .TRUE. enables calculation with LDA+U
|
||
("rotationally invariant"). See also Hubbard_U.
|
||
Anisimov, Zaanen, and Andersen, <a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.44.943">PRB 44, 943 (1991)</a>;
|
||
Anisimov et al., <a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.48.16929">PRB 48, 16929 (1993)</a>;
|
||
Liechtenstein, Anisimov, and Zaanen, <a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.52.R5467">PRB 52, R5467 (1994)</a>;
|
||
Cococcioni and de Gironcoli, <a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.71.035105">PRB 71, 035105 (2005)</a>.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm166"></a><a name="Hubbard_U"></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 width="20%" style="white-space: nowrap; text-align: left; vertical-align: top; background: #ffff99; padding: 2 2 2 10; ">Hubbard_U(i), i=1,ntyp</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; "> 0.D0 for all species
|
||
</td>
|
||
</tr>
|
||
<tr>
|
||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Status:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; ">
|
||
LDA+U works only for a few selected elements. Modify
|
||
CPV/ldaU.f90 if you plan to use LDA+U with an
|
||
element that is not configured there.
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
Hubbard_U(i): parameter U (in eV) for LDA+U calculations.
|
||
Currently only the simpler, one-parameter LDA+U is
|
||
implemented (no "alpha" or "J" terms)
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm170"></a><a name="vdw_corr"></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; ">vdw_corr</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</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; "> 'none'
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
Type of Van der Waals correction. Allowed values:
|
||
|
||
'grimme-d2', 'Grimme-D2', 'DFT-D', 'dft-d': semiempirical Grimme's DFT-D2.
|
||
Optional variables: "london_s6", "london_rcut"
|
||
S. Grimme, J. Comp. Chem. 27, 1787 (2006),
|
||
V. Barone et al., J. Comp. Chem. 30, 934 (2009).
|
||
|
||
'TS', 'ts', 'ts-vdw', 'ts-vdW', 'tkatchenko-scheffler': Tkatchenko-Scheffler
|
||
dispersion corrections with first-principle derived C6 coefficients
|
||
Optional variables: "ts_vdw_econv_thr", "ts_vdw_isolated"
|
||
See A. Tkatchenko and M. Scheffler, Phys. Rev. Lett. 102, 073005 (2009)
|
||
|
||
'XDM', 'xdm': Exchange-hole dipole-moment model. Optional variables: "xdm_a1", "xdm_a2"
|
||
(implemented in PW only)
|
||
A. D. Becke and E. R. Johnson, J. Chem. Phys. 127, 154108 (2007)
|
||
A. Otero de la Roza, E. R. Johnson, J. Chem. Phys. 136, 174109 (2012)
|
||
|
||
Note that non-local functionals (eg vdw-DF) are NOT specified here but in "input_dft"
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm173"></a><a name="london_s6"></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; ">london_s6</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; "> 0.75
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
global scaling parameter for DFT-D. Default is good for PBE.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm176"></a><a name="london_rcut"></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; ">london_rcut</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; "> 200
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
cutoff radius (a.u.) for dispersion interactions
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm179"></a><a name="ts_vdw"></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; ">ts_vdw</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;">
|
||
OBSOLESCENT, same as vdw_corr='TS'
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm182"></a><a name="ts_vdw_econv_thr"></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; ">ts_vdw_econv_thr</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-6
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
Optional: controls the convergence of the vdW energy (and forces). The default value
|
||
is a safe choice, likely too safe, but you do not gain much in increasing it
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm185"></a><a name="ts_vdw_isolated"></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; ">ts_vdw_isolated</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;">
|
||
Optional: set it to .TRUE. when computing the Tkatchenko-Scheffler vdW energy
|
||
for an isolated (non-periodic) system.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm188"></a><a name="assume_isolated"></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; ">assume_isolated</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</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; "> 'none'
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
Used to perform calculation assuming the system to be
|
||
isolated (a molecule of a clustr in a 3D supercell).
|
||
|
||
Currently available choices:
|
||
|
||
'none' (default): regular periodic calculation w/o any correction.
|
||
|
||
'makov-payne', 'm-p', 'mp' : the Makov-Payne correction to the
|
||
total energy is computed.
|
||
Theory:
|
||
G.Makov, and M.C.Payne,
|
||
"Periodic boundary conditions in ab initio
|
||
calculations" , Phys.Rev.B 51, 4014 (1995)
|
||
</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>
|
||
<a name="idm191"></a><a name="ELECTRONS"></a><table border="0" width="100%" style="margin-bottom: 20;">
|
||
<tr><th bgcolor="#ddcba6"><h2 style="margin: 10 10 10 15; text-align: left;"> Namelist: <span class="namelist"><span style="font-weight:normal">&</span>ELECTRONS</span>
|
||
</h2></th></tr>
|
||
<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>
|
||
<a name="idm192"></a><a name="electron_maxstep"></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; ">electron_maxstep</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; "> 100
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
maximum number of iterations in a scf step
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm195"></a><a name="electron_dynamics"></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; ">electron_dynamics</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</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; "> 'none'
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
set how electrons should be moved
|
||
'none' : electronic degrees of freedom (d.o.f.) are kept fixed
|
||
'sd' : steepest descent algorithm is used to minimize
|
||
electronic d.o.f.
|
||
'damp' : damped dynamics is used to propagate electronic d.o.f.
|
||
'verlet' : standard Verlet algorithm is used to propagate
|
||
electronic d.o.f.
|
||
'cg' : conjugate gradient is used to converge the
|
||
wavefunction at each ionic step. 'cg' can be used
|
||
interchangeably with 'verlet' for a couple of ionic
|
||
steps in order to "cool down" the electrons and
|
||
return them back to the Born-Oppenheimer surface.
|
||
Then 'verlet' can be restarted again. This procedure
|
||
is useful when electronic adiabaticity in CP is lost
|
||
yet the ionic velocities need to be preserved.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm198"></a><a name="conv_thr"></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; ">conv_thr</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-6
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
Convergence threshold for selfconsistency:
|
||
estimated energy error < conv_thr
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm201"></a><a name="niter_cg_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; ">niter_cg_restart</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; "> 20
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
frequency in iterations for which the conjugate-gradient algorithm
|
||
for electronic relaxation is restarted
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm204"></a><a name="efield"></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; ">efield</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; "> 0.D0
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
Amplitude of the finite electric field (in a.u.;
|
||
1 a.u. = 51.4220632*10^10 V/m). Used only if tefield=.TRUE.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm207"></a><a name="epol"></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; ">epol</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; "> 3
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
direction of the finite electric field (only if tefield == .TRUE.)
|
||
In the case of a PARALLEL calculation only the case epol==3
|
||
is implemented
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm210"></a><a name="emass"></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; ">emass</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; "> 400.D0
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
effective electron mass in the CP Lagrangian, in atomic units
|
||
( 1 a.u. of mass = 1/1822.9 a.m.u. = 9.10939 * 10^-31 kg )
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm213"></a><a name="emass_cutoff"></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; ">emass_cutoff</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; "> 2.5D0
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
mass cut-off (in Rydberg) for the Fourier acceleration
|
||
effective mass is rescaled for "G" vector components with
|
||
kinetic energy above "emass_cutoff"
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm216"></a><a name="orthogonalization"></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; ">orthogonalization</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</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; "> 'ortho'
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
selects the orthonormalization method for electronic wave
|
||
functions
|
||
'ortho' : use iterative algorithm - if it doesn't converge,
|
||
reduce the timestep, or use options ortho_max
|
||
and ortho_eps, or use Gram-Schmidt instead just
|
||
to start the simulation
|
||
'Gram-Schmidt' : use Gram-Schmidt algorithm - to be used ONLY in
|
||
the first few steps.
|
||
YIELDS INCORRECT ENERGIES AND EIGENVALUES.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm219"></a><a name="ortho_eps"></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; ">ortho_eps</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-8
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
tolerance for iterative orthonormalization
|
||
meaningful only if orthogonalization = 'ortho'
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm222"></a><a name="ortho_max"></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; ">ortho_max</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; "> 20
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
maximum number of iterations for orthonormalization
|
||
meaningful only if orthogonalization = 'ortho'
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm225"></a><a name="ortho_para"></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; ">ortho_para</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 style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Status:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> OBSOLETE: use command-line option " -nd XX" instead
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm229"></a><a name="electron_damping"></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; ">electron_damping</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; "> 0.1D0
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
damping frequency times delta t, optimal values could be
|
||
calculated with the formula :
|
||
SQRT( 0.5 * LOG( ( E1 - E2 ) / ( E2 - E3 ) ) )
|
||
where E1, E2, E3 are successive values of the DFT total energy
|
||
in a steepest descent simulations.
|
||
meaningful only if " electron_dynamics = 'damp' "
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm232"></a><a name="electron_velocities"></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; ">electron_velocities</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
'zero' : restart setting electronic velocities to zero
|
||
'default' : restart using electronic velocities of the
|
||
previous run
|
||
'change_step' : restart simulation using electronic velocities of the
|
||
previous run, with rescaling due to the timestep change.
|
||
specify the old step via <a href="#tolp">tolp</a> as in
|
||
tolp = 'old_time_step_value' in au.
|
||
Note that you may want to specify
|
||
<a href="#ion_velocities">ion_velocities</a> = 'change_step'
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm236"></a><a name="electron_temperature"></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; ">electron_temperature</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</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; "> 'not_controlled'
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
'nose' : control electronic temperature using Nose
|
||
thermostat. See also "fnosee" and "ekincw".
|
||
'rescaling' : control electronic temperature via velocities
|
||
rescaling.
|
||
'not_controlled' : electronic temperature is not controlled.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm239"></a><a name="ekincw"></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; ">ekincw</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; "> 0.001D0
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
value of the average kinetic energy (in atomic units) forced
|
||
by the temperature control
|
||
meaningful only with " electron_temperature /= 'not_controlled' "
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm242"></a><a name="fnosee"></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; ">fnosee</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.D0
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
oscillation frequency of the nose thermostat (in terahertz)
|
||
meaningful only with " electron_temperature = 'nose' "
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm245"></a><a name="startingwfc"></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; ">startingwfc</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</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; "> 'random'
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
'atomic': start from superposition of atomic orbitals
|
||
(not yet implemented)
|
||
|
||
|
||
'random': start from random wfcs. See "ampre".
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm248"></a><a name="tcg"></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; ">tcg</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. perform a conjugate gradient minimization of the
|
||
electronic states for every ionic step.
|
||
It requires Gram-Schmidt orthogonalization of the electronic
|
||
states.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm251"></a><a name="maxiter"></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; ">maxiter</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; "> 100
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
maximum number of conjugate gradient iterations for
|
||
conjugate gradient minimizations of electronic states
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm254"></a><a name="passop"></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; ">passop</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; "> 0.3D0
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
small step used in the conjugate gradient minimization
|
||
of the electronic states.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm257"></a><a name="n_inner"></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_inner</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; "> 2
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
number of internal cycles for every conjugate gradient
|
||
iteration only for ensemble DFT
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm260"></a><a name="ninter_cold_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; ">ninter_cold_restart</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;">
|
||
frequency in iterations at which a full inner cycle, only
|
||
for cold smearing, is performed
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm263"></a><a name="lambda_cold"></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; ">lambda_cold</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; "> 0.03D0
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
step for inner cycle with cold smearing, used when a not full
|
||
cycle is performed
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm266"></a><a name="grease"></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; ">grease</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.D0
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
a number <= 1, very close to 1: the damping in electronic
|
||
damped dynamics is multiplied at each time step by "grease"
|
||
(avoids overdamping close to convergence: Obsolete ?)
|
||
grease = 1 : normal damped dynamics
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm269"></a><a name="ampre"></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; ">ampre</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; "> 0.D0
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
amplitude of the randomization ( allowed values: 0.0 - 1.0 )
|
||
meaningful only if " startingwfc = 'random' "
|
||
</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>
|
||
<a name="idm272"></a><a name="IONS"></a><table border="0" width="100%" style="margin-bottom: 20;">
|
||
<tr><th bgcolor="#ddcba6"><h2 style="margin: 10 10 10 15; text-align: left;"> Namelist: <span class="namelist"><span style="font-weight:normal">&</span>IONS</span>
|
||
</h2></th></tr>
|
||
<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>
|
||
<p><b>
|
||
input this namelist only if calculation = 'cp', 'relax', 'vc-relax', 'vc-cp', 'cp-wf', 'vc-cp-wf'
|
||
</b></p>
|
||
<a name="idm274"></a><a name="ion_dynamics"></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; ">ion_dynamics</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
Specify the type of ionic dynamics.
|
||
|
||
For constrained dynamics or constrained optimisations add the
|
||
CONSTRAINTS card (when the card is present the SHAKE algorithm is
|
||
automatically used).
|
||
'none' : ions are kept fixed
|
||
'sd' : steepest descent algorithm is used to minimize ionic
|
||
configuration
|
||
'cg' : conjugate gradient algorithm is used to minimize ionic
|
||
configuration
|
||
'damp' : damped dynamics is used to propagate ions
|
||
'verlet' : standard Verlet algorithm is used to propagate ions
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm276"></a><a name="ion_positions"></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; ">ion_positions</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</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; "> 'default'
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
'default ' : if restarting, use atomic positions read from the
|
||
restart file; in all other cases, use atomic
|
||
positions from standard input.
|
||
|
||
'from_input' : restart the simulation with atomic positions read
|
||
from standard input, even if restarting.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm279"></a><a name="ion_velocities"></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; ">ion_velocities</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</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; "> 'default'
|
||
</td>
|
||
</tr>
|
||
<tr>
|
||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>See:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "><a href="#tempw">tempw</a></td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
initial ionic velocities
|
||
'default' : restart the simulation with atomic velocities read
|
||
from the restart file
|
||
'change_step' : restart the simulation with atomic velocities read
|
||
from the restart file, with rescaling due to the
|
||
timestep change, specify the old step via <a href="#tolp">tolp</a>
|
||
as in tolp = 'old_time_step_value' in au.
|
||
Note that you may want to specify
|
||
electron_velocities = 'change_step'
|
||
'random' : start the simulation with random atomic velocities
|
||
(see also variable <a href="#tempw">tempw</a>)
|
||
'from_input' : restart the simulation with atomic velocities read
|
||
from standard input - see card 'ATOMIC_VELOCITIES'
|
||
BEWARE: tested only with electrons_dynamics='cg'
|
||
'zero' : restart the simulation with atomic velocities set
|
||
to zero
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm285"></a><a name="ion_damping"></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; ">ion_damping</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; "> 0.2D0
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
damping frequency times delta t, optimal values could be
|
||
calculated with the formula :
|
||
SQRT( 0.5 * LOG( ( E1 - E2 ) / ( E2 - E3 ) ) )
|
||
where E1, E2, E3 are successive values of the DFT total energy
|
||
in a steepest descent simulations.
|
||
meaningful only if " ion_dynamics = 'damp' "
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm288"></a><a name="ion_radius"></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 width="20%" style="white-space: nowrap; text-align: left; vertical-align: top; background: #ffff99; padding: 2 2 2 10; ">ion_radius(i), i=1,ntyp</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; "> 0.5 a.u. for all species
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
ion_radius(i): pseudo-atomic radius of the i-th atomic species
|
||
used in Ewald summation. Typical values: between 0.5 and 2.
|
||
Results should NOT depend upon such parameters if their values
|
||
are properly chosen. See also "iesr".
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm291"></a><a name="iesr"></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; ">iesr</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 real-space contribution to the Ewald summation is performed
|
||
on iesr*iesr*iesr cells. Typically iesr=1 is sufficient to have
|
||
converged results.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm294"></a><a name="ion_nstepe"></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; ">ion_nstepe</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 electronic steps per ionic step.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm297"></a><a name="remove_rigid_rot"></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; ">remove_rigid_rot</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;">
|
||
This keyword is useful when simulating the dynamics and/or the
|
||
thermodynamics of an isolated system. If set to true the total
|
||
torque of the internal forces is set to zero by adding new forces
|
||
that compensate the spurious interaction with the periodic
|
||
images. This allows for the use of smaller supercells.
|
||
|
||
BEWARE: since the potential energy is no longer consistent with
|
||
the forces (it still contains the spurious interaction with the
|
||
repeated images), the total energy is not conserved anymore.
|
||
However the dynamical and thermodynamical properties should be
|
||
in closer agreement with those of an isolated system.
|
||
Also the final energy of a structural relaxation will be higher,
|
||
but the relaxation itself should be faster.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm300"></a><a name="ion_temperature"></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; ">ion_temperature</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</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; "> 'not_controlled'
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
'nose' : control ionic temperature using Nose-Hoover
|
||
thermostat see parameters "fnosep", "tempw",
|
||
"nhpcl", "ndega", "nhptyp"
|
||
'rescaling' : control ionic temperature via velocities
|
||
rescaling. see parameter "tolp"
|
||
'not_controlled' : ionic temperature is not controlled
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm303"></a><a name="tempw"></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; ">tempw</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; "> 300.D0
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
value of the ionic temperature (in Kelvin) forced by the
|
||
temperature control.
|
||
meaningful only with " ion_temperature /= 'not_controlled' "
|
||
or when the initial velocities are set to 'random'
|
||
"ndega" controls number of degrees of freedom used in
|
||
temperature calculation
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm306"></a><a name="fnosep"></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; ">fnosep</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.D0
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
oscillation frequency of the nose thermostat (in terahertz)
|
||
[note that 3 terahertz = 100 cm^-1]
|
||
meaningful only with " ion_temperature = 'nose' "
|
||
for Nose-Hoover chain one can set frequencies of all thermostats
|
||
( fnosep = X Y Z etc. ) If only first is set, the defaults for
|
||
the others will be same.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm309"></a><a name="tolp"></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; ">tolp</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; "> 100.D0
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
tolerance (in Kelvin) of the rescaling. When ionic temperature
|
||
differs from "tempw" more than "tolp" apply rescaling.
|
||
meaningful only with <a href="#ion_temperature">ion_temperature</a> = 'rescaling'
|
||
or with <a href="#ion_velocities">ion_velocities</a>='change_step', where it specifies
|
||
the old timestep
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm314"></a><a name="nhpcl"></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; ">nhpcl</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 thermostats in the Nose-Hoover chain
|
||
currently maximum allowed is 4
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm317"></a><a name="nhptyp"></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; ">nhptyp</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;">
|
||
type of the "massive" Nose-Hoover chain thermostat
|
||
nhptyp=1 uses a NH chain per each atomic type
|
||
nhptyp=2 uses a NH chain per atom, this one is useful
|
||
for extremely rapid equipartitioning (equilibration is a
|
||
different beast)
|
||
nhptyp=3 together with nhgrp allows fine grained thermostat
|
||
control
|
||
NOTE: if using more than 1 thermostat per system there will
|
||
be a common thermostat added on top of them all, to disable
|
||
this common thermostat specify nhptyp=-X instead of nhptyp=X
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm320"></a><a name="nhgrp"></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 width="20%" style="white-space: nowrap; text-align: left; vertical-align: top; background: #ffff99; padding: 2 2 2 10; ">nhgrp(i), i=1,ntyp</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;">
|
||
specifies which thermostat group to use for given atomic type
|
||
when >0 assigns all the atoms in this type to thermostat
|
||
labeled nhgrp(i), when =0 each atom in the type gets its own
|
||
thermostat. Finally, when <0, then this atomic type will have
|
||
temperature "not controlled". Example: HCOOLi, with types H (1), C(2), O(3), Li(4);
|
||
setting nhgrp={2 2 0 -1} will add a common thermostat for both H & C,
|
||
one thermostat per each O (2 in total), and a non-updated thermostat
|
||
for Li which will effectively make temperature for Li "not controlled"
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm323"></a><a name="fnhscl"></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 width="20%" style="white-space: nowrap; text-align: left; vertical-align: top; background: #ffff99; padding: 2 2 2 10; ">fnhscl(i), i=1,ntyp</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; "> (Nat_{total}-1)/Nat_{total}
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
these are the scaling factors to be used together with nhptyp=3 and nhgrp(i)
|
||
in order to take care of possible reduction in the degrees of freedom due to
|
||
constraints. Suppose that with the previous example HCOOLi, C-H bond is
|
||
constrained. Then, these 2 atoms will have 5 degrees of freedom in total instead
|
||
of 6, and one can set fnhscl={5/6 5/6 1. 1.}. This way the target kinetic energy
|
||
for H&C will become 6(kT/2)*5/6 = 5(kT/2). This option is to be used for
|
||
simulations with many constraints, such as rigid water with something else in there
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm326"></a><a name="ndega"></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; ">ndega</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;">
|
||
number of degrees of freedom used for temperature calculation
|
||
ndega <= 0 sets the number of degrees of freedom to
|
||
[3*nat-abs(ndega)], ndega > 0 is used as the target number
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm329"></a><a name="tranp"></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 width="20%" style="white-space: nowrap; text-align: left; vertical-align: top; background: #ffff99; padding: 2 2 2 10; ">tranp(i), i=1,ntyp</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 style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>See:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "><a href="#amprp">amprp</a></td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
If .TRUE. randomize ionic positions for the
|
||
atomic type corresponding to the index.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm333"></a><a name="amprp"></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 width="20%" style="white-space: nowrap; text-align: left; vertical-align: top; background: #ffff99; padding: 2 2 2 10; ">amprp(i), i=1,ntyp</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; "> 0.D0
|
||
</td>
|
||
</tr>
|
||
<tr>
|
||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>See:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "><a href="#amprp">amprp</a></td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
amplitude of the randomization for the atomic type corresponding
|
||
to the index i ( allowed values: 0.0 - 1.0 ).
|
||
meaningful only if " tranp(i) = .TRUE.".
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm337"></a><a name="greasp"></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; ">greasp</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.D0
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
same as "grease", for ionic damped dynamics.
|
||
</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>
|
||
<a name="idm340"></a><a name="CELL"></a><table border="0" width="100%" style="margin-bottom: 20;">
|
||
<tr><th bgcolor="#ddcba6"><h2 style="margin: 10 10 10 15; text-align: left;"> Namelist: <span class="namelist"><span style="font-weight:normal">&</span>CELL</span>
|
||
</h2></th></tr>
|
||
<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>
|
||
<p><b>
|
||
input this namelist only if calculation = 'vc-relax', 'vc-cp', 'vc-cp-wf'
|
||
</b></p>
|
||
<a name="idm342"></a><a name="cell_parameters"></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; ">cell_parameters</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
'default' : restart the simulation with cell parameters read
|
||
from the restart file or "celldm" if
|
||
"restart = 'from_scratch'"
|
||
'from_input' : restart the simulation with cell parameters
|
||
from standard input.
|
||
( see the card 'CELL_PARAMETERS' )
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm344"></a><a name="cell_dynamics"></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; ">cell_dynamics</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</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; "> 'none'
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
set how cell should be moved
|
||
'none' : cell is kept fixed
|
||
'sd' : steepest descent algorithm is used to optimise the
|
||
cell
|
||
'damp-pr' : damped dynamics is used to optimise the cell
|
||
( Parrinello-Rahman method ).
|
||
'pr' : standard Verlet algorithm is used to propagate
|
||
the cell ( Parrinello-Rahman method ).
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm347"></a><a name="cell_velocities"></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; ">cell_velocities</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
'zero' : restart setting cell velocity to zero
|
||
'default' : restart using cell velocity of the previous run
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm349"></a><a name="cell_damping"></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; ">cell_damping</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; "> 0.1D0
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
damping frequency times delta t, optimal values could be
|
||
calculated with the formula :
|
||
SQRT( 0.5 * LOG( ( E1 - E2 ) / ( E2 - E3 ) ) )
|
||
where E1, E2, E3 are successive values of the DFT total energy
|
||
in a steepest descent simulations.
|
||
meaningful only if " cell_dynamics = 'damp' "
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm352"></a><a name="press"></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; ">press</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; "> 0.D0
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
Target pressure [KBar] in a variable-cell md or relaxation run.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm355"></a><a name="wmass"></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; ">wmass</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; ">
|
||
0.75*Tot_Mass/pi**2 for Parrinello-Rahman MD;
|
||
0.75*Tot_Mass/pi**2/Omega**(2/3) for Wentzcovitch MD
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
Fictitious cell mass [amu] for variable-cell simulations
|
||
(both 'vc-md' and 'vc-relax')
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm358"></a><a name="cell_factor"></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; ">cell_factor</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; "> 1.2D0
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
Used in the construction of the pseudopotential tables.
|
||
It should exceed the maximum linear contraction of the
|
||
cell during a simulation.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm361"></a><a name="cell_temperature"></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; ">cell_temperature</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</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; "> 'not_controlled'
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
'nose' : control cell temperature using Nose thermostat
|
||
see parameters "fnoseh" and "temph".
|
||
'rescaling' : control cell temperature via velocities
|
||
rescaling.
|
||
'not_controlled' : cell temperature is not controlled.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm364"></a><a name="temph"></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; ">temph</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; "> 0.D0
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
value of the cell temperature (in ???) forced
|
||
by the temperature control.
|
||
meaningful only with " cell_temperature /= 'not_controlled' "
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm367"></a><a name="fnoseh"></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; ">fnoseh</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.D0
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
oscillation frequency of the nose thermostat (in terahertz)
|
||
meaningful only with " cell_temperature = 'nose' "
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm370"></a><a name="greash"></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; ">greash</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.D0
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
same as "grease", for cell damped dynamics
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm373"></a><a name="cell_dofree"></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; ">cell_dofree</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</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; "> 'all'
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
Select which of the cell parameters should be moved:
|
||
|
||
all = all axis and angles are moved
|
||
x = only the x component of axis 1 (v1_x) is moved
|
||
y = only the y component of axis 2 (v2_y) is moved
|
||
z = only the z component of axis 3 (v3_z) is moved
|
||
xy = only v1_x and v2_y are moved
|
||
xz = only v1_x and v3_z are moved
|
||
yz = only v2_y and v3_z are moved
|
||
xyz = only v1_x, v2_y, v3_z are moved
|
||
shape = all axis and angles, keeping the volume fixed
|
||
2Dxy = only x and y components are allowed to change
|
||
2Dshape = as above, keeping the area in xy plane fixed
|
||
volume = isotropic variations of v1_x, v2_y, v3_z, keeping
|
||
the shape fixed. Should be used only with ibrav=1.
|
||
</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>
|
||
<a name="idm376"></a><a name="PRESS_AI"></a><table border="0" width="100%" style="margin-bottom: 20;">
|
||
<tr><th bgcolor="#ddcba6"><h2 style="margin: 10 10 10 15; text-align: left;"> Namelist: <span class="namelist"><span style="font-weight:normal">&</span>PRESS_AI</span>
|
||
</h2></th></tr>
|
||
<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>
|
||
<p><b>
|
||
input this namelist only when tabps = .true.
|
||
</b></p>
|
||
<a name="idm378"></a><a name="abivol"></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; ">abivol</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;">
|
||
.true. for finite pressure calculations
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm381"></a><a name="abisur"></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; ">abisur</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;">
|
||
.true. for finite surface tension calculations
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm384"></a><a name="P_ext"></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; ">P_ext</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; "> 0.D0
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
external pressure in GPa
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm387"></a><a name="pvar"></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; ">pvar</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;">
|
||
.true. for variable pressure calculations
|
||
pressure changes linearly with time:
|
||
Delta_P = (P_fin - P_in)/nstep
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm390"></a><a name="P_in"></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; ">P_in</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; "> 0.D0
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
only if pvar = .true.
|
||
initial value of the external pressure (GPa)
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm393"></a><a name="P_fin"></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; ">P_fin</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; "> 0.D0
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
only if pvar = .true.
|
||
final value of the external pressure (GPa)
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm396"></a><a name="Surf_t"></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; ">Surf_t</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; "> 0.D0
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
Surface tension (in a.u.; typical values 1.d-4 - 1.d-3)
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm399"></a><a name="rho_thr"></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; ">rho_thr</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; "> 0.D0
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
threshold parameter which defines the electronic charge density
|
||
isosurface to compute the 'quantum' volume of the system
|
||
(typical values: 1.d-4 - 1.d-3)
|
||
(corresponds to alpha in <a href="https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.94.145501">PRL 94 145501 (2005)</a>)
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm403"></a><a name="dthr"></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; ">dthr</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; "> 0.D0
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
thikness of the external skin of the electronic charge density
|
||
used to compute the 'quantum' surface
|
||
(typical values: 1.d-4 - 1.d-3; 50% to 100% of rho_thr)
|
||
(corresponds to Delta in <a href="https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.94.145501">PRL 94 145501 (2005)</a>)
|
||
</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>
|
||
<a name="idm407"></a><a name="WANNIER"></a><table border="0" width="100%" style="margin-bottom: 20;">
|
||
<tr><th bgcolor="#ddcba6"><h2 style="margin: 10 10 10 15; text-align: left;"> Namelist: <span class="namelist"><span style="font-weight:normal">&</span>WANNIER</span>
|
||
</h2></th></tr>
|
||
<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>
|
||
<p><b>
|
||
only if calculation = 'cp-wf', 'vc-cp-wf'
|
||
</b></p>
|
||
<p><pre>
|
||
Output files used by Wannier Function options are the following
|
||
|
||
fort.21: Used only when calwf=5, contains the full list of g-vecs.
|
||
fort.22: Used Only when calwf=5, contains the coeffs. corresponding
|
||
to the g-vectors in fort.21
|
||
fort.24: Used with calwf=3,contains the average spread
|
||
fort.25: Used with calwf=3, contains the individual Wannier
|
||
Function Spread of each state
|
||
fort.26: Used with calwf=3, contains the wannier centers along a
|
||
trajectory.
|
||
fort.27: Used with calwf=3 and 4, contains some general runtime
|
||
information from ddyn, the subroutine that actually
|
||
does the localization of the orbitals.
|
||
fort.28: Used only if efield=.TRUE. , contains the polarization
|
||
contribution to the total energy.
|
||
|
||
Also, The center of mass is fixed during the Molecular Dynamics.
|
||
|
||
BEWARE : THIS WILL ONLY WORK IF THE NUMBER OF PROCESSORS IS LESS THAN OR
|
||
EQUAL TO THE NUMBER OF STATES.
|
||
|
||
Nota Bene 1: For calwf = 5, wffort is not used. The
|
||
Wannier/Wave(function) coefficients are written to unit 22
|
||
and the corresponding g-vectors (basis vectors) are
|
||
written to unit 21. This option gives the g-vecs and
|
||
their coeffs. in reciprocal space, and the coeffs. are
|
||
complex. You will have to convert them to real space
|
||
if you want to plot them for visualization. calwf=1 gives
|
||
the orbital densities in real space, and this is usually
|
||
good enough for visualization.
|
||
</pre></p>
|
||
<a name="idm410"></a><a name="wf_efield"></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; ">wf_efield</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 dynamics will be done in the presence of a field
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm413"></a><a name="wf_switch"></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; ">wf_switch</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;">
|
||
Whether to turn on the field adiabatically (adiabatic switch)
|
||
if true, then nbeg is set to 0.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm416"></a><a name="sw_len"></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; ">sw_len</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;">
|
||
No. of iterations over which the field will be turned on
|
||
to its final value. Starting value is 0.0
|
||
If sw_len < 0, then it is set to 1.
|
||
If you want to just optimize structures on the presence of a
|
||
field, then you may set this to 1 and run a regular geometry
|
||
optimization.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<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="white-space: nowrap; background: #ffff99; padding: 2 2 2 10; ">
|
||
<a name="idm421"></a><a name="efx0"></a>efx0, <a name="idm422"></a><a name="efy0"></a>efy0, <a name="idm423"></a><a name="efz0"></a>efz0</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>See:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "><a href="#0.D0">0.D0</a></td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
Initial values of the field along x, y, and z directions
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<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="white-space: nowrap; background: #ffff99; padding: 2 2 2 10; ">
|
||
<a name="idm427"></a><a name="efx1"></a>efx1, <a name="idm428"></a><a name="efy1"></a>efy1, <a name="idm429"></a><a name="efz1"></a>efz1</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>See:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "><a href="#0.D0">0.D0</a></td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
Final values of the field along x, y, and z directions
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm431"></a><a name="wfsd"></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; ">wfsd</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;">
|
||
Localization algorithm for Wannier function calculation:
|
||
wfsd=1 Damped Dynamics
|
||
wfsd=2 Steepest-Descent / Conjugate-Gradient
|
||
wfsd=3 Jocobi Rotation
|
||
Remember, this is consistent with all the calwf options
|
||
as well as the tolw (see below).
|
||
Not a good idea to Wannier dynamics with this if you are
|
||
using restart='from_scratch' option, since the spreads
|
||
converge fast in the beginning and ortho goes bananas.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm434"></a><a name="wfdt"></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; ">wfdt</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; "> 5.D0
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
The minimum step size to take in the SD/CG direction
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm437"></a><a name="maxwfdt"></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; ">maxwfdt</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; "> 0.3D0
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
The maximum step size to take in the SD/CG direction
|
||
The code calculates an optimum step size, but that may be
|
||
either too small (takes forever to converge) or too large
|
||
(code goes crazy) . This option keeps the step size between
|
||
wfdt and maxwfdt. In my experience 0.1 and 0.5 work quite
|
||
well. (but don't blame me if it doesn't work for you)
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm440"></a><a name="nit"></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; ">nit</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; "> 10
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
Number of iterations to do for Wannier convergence.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm443"></a><a name="nsd"></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; ">nsd</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; "> 10
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
Out of a total of NIT iterations, NSD will be Steepest-Descent
|
||
and ( nit - nsd ) will be Conjugate-Gradient.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm446"></a><a name="wf_q"></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; ">wf_q</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; "> 1500.D0
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
Fictitious mass of the A matrix used for obtaining
|
||
maximally localized Wannier functions. The unitary
|
||
transformation matrix U is written as exp(A) where
|
||
A is a anti-hermitian matrix. The Damped-Dynamics is performed
|
||
in terms of the A matrix, and then U is computed from A.
|
||
Usually a value between 1500 and 2500 works fine, but should
|
||
be tested.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm449"></a><a name="wf_friction"></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; ">wf_friction</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; "> 0.3D0
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
Damping coefficient for Damped-Dynamics.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm452"></a><a name="nsteps"></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; ">nsteps</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; "> 20
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
Number of Damped-Dynamics steps to be performed per CP
|
||
iteration.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm455"></a><a name="tolw"></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; ">tolw</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-8
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
Convergence criterion for localization.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm458"></a><a name="adapt"></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; ">adapt</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;">
|
||
Whether to adapt the damping parameter dynamically.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm461"></a><a name="calwf"></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; ">calwf</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; "> 3
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
Wannier Function Options, can be 1,2,3,4,5
|
||
|
||
1. Output the Wannier function density, nwf and wffort
|
||
are used for this option. see below.
|
||
2. Output the Overlap matrix O_i,j=<w_i|exp{iGr}|w_j>. O is
|
||
written to unit 38. For details on how O is constructed,
|
||
see below.
|
||
3. Perform nsteps of Wannier dynamics per CP iteration, the
|
||
orbitals are now Wannier Functions, not Kohn-Sham orbitals.
|
||
This is a Unitary transformation of the occupied subspace
|
||
and does not leave the CP Lagrangian invariant. Expectation
|
||
values remain the same. So you will **NOT** have a constant
|
||
of motion during the run. Don't freak out, its normal.
|
||
4. This option starts for the KS states and does 1 CP iteration
|
||
and nsteps of Damped-Dynamics to generate maximally
|
||
localized wannier functions. Its useful when you have the
|
||
converged KS groundstate and want to get to the converged
|
||
Wannier function groundstate in 1 CP Iteration.
|
||
5. This option is similar to calwf 1, except that the output is
|
||
the Wannier function/wavefunction, and not the orbital
|
||
density. See nwf below.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm464"></a><a name="nwf"></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; ">nwf</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;">
|
||
This option is used with calwf 1 and calwf 5. with calwf=1,
|
||
it tells the code how many Orbital densities are to be
|
||
output. With calwf=5, set this to 1(i.e calwf=5 only writes
|
||
one state during one run. so if you want 10 states, you have
|
||
to run the code 10 times). With calwf=1, you can print many
|
||
orbital densities in a single run.
|
||
See also the PLOT_WANNIER card for specifying the states to
|
||
be printed.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm467"></a><a name="wffort"></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; ">wffort</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; "> 40
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
This tells the code where to dump the orbital densities. Used
|
||
only with CALWF=1. for e.g. if you want to print 2 orbital
|
||
densities, set calwf=1, nwf=2 and wffort to an appropriate
|
||
number (e.g. 40) then the first orbital density will be
|
||
output to fort.40, the second to fort.41 and so on. Note that
|
||
in the current implementation, the following units are used
|
||
21,22,24,25,26,27,28,38,39,77,78 and whatever you define as
|
||
ndr and ndw. so use number other than these.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm470"></a><a name="writev"></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; ">writev</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;">
|
||
Output the charge density (g-space) and the list of g-vectors
|
||
This is useful if you want to reconstruct the electrostatic
|
||
potential using the Poisson equation. If .TRUE. then the
|
||
code will output the g-space charge density and the list
|
||
if G-vectors, and STOP.
|
||
Charge density is written to : CH_DEN_G_PARA.ispin (1 or 2
|
||
depending on the number of spin types) or CH_DEN_G_SERL.ispin
|
||
depending on if the code is being run in parallel or serial
|
||
G-vectors are written to G_PARA or G_SERL.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm473"></a><a name="exx_neigh"></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; ">exx_neigh</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; "> 60
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
An initial guess on the maximum number of neighboring (overlapping) Wannier functions.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm476"></a><a name="exx_dis_cutoff"></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; ">exx_dis_cutoff</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; "> 8.0
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
Radial cutoff distance (in bohr) for including overlapping Wannier function pairs
|
||
in EXX calculations.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm479"></a><a name="exx_poisson_eps"></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; ">exx_poisson_eps</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; "> 1.0D-6
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
Poisson solver convergence criterion during computation of the EXX potential.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm482"></a><a name="exx_ps_rcut_self"></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; ">exx_ps_rcut_self</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; "> 6.0
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
Radial cutoff distance (in bohr) to compute the self EXX energy.
|
||
This distance determines the radius of the Poisson sphere centered at
|
||
a given Wannier function center, and should be large enough to cover
|
||
the majority of the orbital charge density.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm485"></a><a name="exx_ps_rcut_pair"></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; ">exx_ps_rcut_pair</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; "> 5.0
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
Radial cutoff distance (in bohr) to compute the pair EXX energy.
|
||
This distance determines the radius of the Poisson sphere centered at
|
||
the midpoint of two overlapping Wannier functions, and should be
|
||
large enough to cover the majority of the orbital overlap charge density.
|
||
This parameter can generally be chosen as smaller than exx_ps_rcut_self.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm488"></a><a name="exx_me_rcut_self"></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; ">exx_me_rcut_self</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; "> 10.0
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
Radial cutoff distance (in bohr) for the multipole-expansion sphere
|
||
centered at a given Wannier function center.
|
||
The far-field self EXX potential in this sphere is generated with
|
||
multipole expansion of the orbital charge density.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm491"></a><a name="exx_me_rcut_pair"></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; ">exx_me_rcut_pair</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; "> 7.0
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
Radial cutoff distance (in bohr) for the multipole-expansion sphere
|
||
centered at the midpoint of two overlapping Wannier functions.
|
||
The far-field pair EXX potential in this sphere is generated with
|
||
a multipole expansion of the orbital overlap charge density.
|
||
This parameter can generally be chosen as smaller than exx_me_rcut_self.
|
||
</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>
|
||
<a name="idm494"></a><a name="ATOMIC_SPECIES"></a><table border="0" style="margin-bottom: 20; table-layout: auto; width: 100%;">
|
||
<tr><th bgcolor="#ddcba6"><h2 style="margin: 10 10 10 15; text-align: left; white-space: nowrap;">
|
||
Card: <span class="card">ATOMIC_SPECIES</span> </h2></th></tr>
|
||
<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: 100%;"><tbody>
|
||
<tr><td>
|
||
<h3>Syntax:</h3>
|
||
<blockquote>
|
||
<b style="white-space: nowrap;">ATOMIC_SPECIES </b><br><div class="syntax">
|
||
<a name="idm496"></a><table>
|
||
<tr>
|
||
<td style="white-space:nowrap"> <i><a href="#idm498">X(1)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm500">Mass_X(1)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm502">PseudoPot_X(1)</a></i> </td>
|
||
</tr>
|
||
<tr>
|
||
<td style="white-space:nowrap"> <i><a href="#idm498">X(2)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm500">Mass_X(2)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm502">PseudoPot_X(2)</a></i> </td>
|
||
</tr>
|
||
<tr><td colspan="2"> . . .</td></tr>
|
||
<tr>
|
||
<td style="white-space:nowrap"> <i><a href="#idm498">X(ntyp)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm500">Mass_X(ntyp)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm502">PseudoPot_X(ntyp)</a></i> </td>
|
||
</tr>
|
||
</table>
|
||
</div>
|
||
</blockquote>
|
||
</td></tr>
|
||
<tr><td>
|
||
<h3>Description of items:</h3>
|
||
<blockquote>
|
||
<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; "><a name="X"><a name="idm498">X</a></a></th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
label of the atom. Acceptable syntax:
|
||
chemical symbol X (1 or 2 characters, case-insensitive)
|
||
or chemical symbol plus a number or a letter, as in
|
||
"Xn" (e.g. Fe1) or "X_*" or "X-*" (e.g. C1, C_h;
|
||
max total length cannot exceed 3 characters)
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<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; "><a name="Mass_X"><a name="idm500">Mass_X</a></a></th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
mass of the atomic species [amu: mass of C = 12]
|
||
not used if calculation='scf', 'nscf', 'bands'
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<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; "><a name="PseudoPot_X"><a name="idm502">PseudoPot_X</a></a></th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
File containing PP for this species.
|
||
|
||
The pseudopotential file is assumed to be in the new UPF format.
|
||
If it doesn't work, the pseudopotential format is determined by
|
||
the file name:
|
||
|
||
*.vdb or *.van Vanderbilt US pseudopotential code
|
||
*.RRKJ3 Andrea Dal Corso's code (old format)
|
||
none of the above old PWscf norm-conserving format
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
</blockquote>
|
||
</td></tr>
|
||
</tbody></table></td></tr>
|
||
</table>
|
||
<a name="idm504"></a><a name="ATOMIC_POSITIONS"></a><table border="0" style="margin-bottom: 20; table-layout: auto; width: 100%;">
|
||
<tr><th bgcolor="#ddcba6"><h2 style="margin: 10 10 10 15; text-align: left; white-space: nowrap;">
|
||
Card: <span class="card">ATOMIC_POSITIONS</span> { <span class="flag">alat</span> | <span class="flag">bohr</span> | <span class="flag">angstrom</span> | <span class="flag">crystal</span> } </h2></th></tr>
|
||
<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: 100%;"><tbody>
|
||
<tr><td><table style="border-color: #bb9977; border-style: solid; border-width: 3; margin-bottom: 10; table-layout: auto; width: 100%; padding: 5 5 0 5"><tr><td>
|
||
<b>IF </b><tt><em>calculation == 'bands' OR calculation == 'nscf'</em> :</tt><blockquote><table style="border-color: #bb9977; border-style: solid; border-width: 3; margin-bottom: 10; table-layout: auto; background-color: #FFddbb; width: 100%; padding: 5 5 0 30"><tr><td>
|
||
<p><pre>
|
||
Specified atomic positions will be IGNORED and those from the
|
||
previous scf calculation will be used instead !!!
|
||
</pre></p>
|
||
</td></tr></table></blockquote>
|
||
<b>ELSEIF </b><tt><em></em> :</tt><blockquote><table style="border-color: #bb9977; border-style: solid; border-width: 3; margin-bottom: 10; table-layout: auto; background-color: #FFddbb; width: 100%; padding: 5 5 0 30"><tr><td>
|
||
<h3>Syntax:</h3>
|
||
<blockquote>
|
||
<b style="white-space: nowrap;">ATOMIC_POSITIONS { alat | bohr | angstrom | crystal
|
||
} </b><br><div class="syntax">
|
||
<a name="idm514"></a><table>
|
||
<tr>
|
||
<td style="white-space:nowrap"> <i><a href="#idm516">X(1)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm520">x(1)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm521">y(1)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm522">z(1)</a></i> </td>
|
||
<td> { </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm527">if_pos(1)(1)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm528">if_pos(2)(1)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm529">if_pos(3)(1)</a></i> </td>
|
||
<td> } </td>
|
||
</tr>
|
||
<tr>
|
||
<td style="white-space:nowrap"> <i><a href="#idm516">X(2)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm520">x(2)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm521">y(2)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm522">z(2)</a></i> </td>
|
||
<td> { </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm527">if_pos(1)(2)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm528">if_pos(2)(2)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm529">if_pos(3)(2)</a></i> </td>
|
||
<td> } </td>
|
||
</tr>
|
||
<tr><td colspan="2"> . . .</td></tr>
|
||
<tr>
|
||
<td style="white-space:nowrap"> <i><a href="#idm516">X(nat)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm520">x(nat)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm521">y(nat)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm522">z(nat)</a></i> </td>
|
||
<td> { </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm527">if_pos(1)(nat)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm528">if_pos(2)(nat)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm529">if_pos(3)(nat)</a></i> </td>
|
||
<td> } </td>
|
||
</tr>
|
||
</table>
|
||
</div>
|
||
</blockquote>
|
||
</td></tr></table></blockquote>
|
||
</td></tr></table></td></tr>
|
||
<tr><td>
|
||
<h3>Description of items:</h3>
|
||
<blockquote>
|
||
<a name="idm505"></a><a name="atompos_unit"></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 width="20%" style="white-space: nowrap; text-align: left; vertical-align: top; background: #ffff99; padding: 2 2 2 10; "><i>Card's options:</i></th>
|
||
<th style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">
|
||
<span class="flag">alat</span> | <span class="flag">bohr</span> | <span class="flag">angstrom</span> | <span class="flag">crystal</span>
|
||
</th>
|
||
</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; "> (DEPRECATED) bohr
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
alat : atomic positions are in cartesian coordinates,
|
||
in units of the lattice parameter (either
|
||
celldm(1) or A).
|
||
|
||
bohr : atomic positions are in cartesian coordinate,
|
||
in atomic units (i.e. Bohr).
|
||
If no option is specified, 'bohr' is assumed;
|
||
not specifying units is DEPRECATED and will no
|
||
longer be allowed in the future
|
||
|
||
angstrom: atomic positions are in cartesian coordinates,
|
||
in Angstrom
|
||
|
||
crystal : atomic positions are in crystal coordinates, i.e.
|
||
in relative coordinates of the primitive lattice
|
||
vectors as defined either in card CELL_PARAMETERS
|
||
or via the ibrav + celldm / a,b,c... variables
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<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; "><a name="X"><a name="idm516">X</a></a></th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;"> label of the atom as specified in ATOMIC_SPECIES
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||
<tr>
|
||
<th width="20%" align="left" valign="top" style="background: #ffff99; padding: 2 2 2 10; ">
|
||
<a name="x"><a name="idm520">x</a></a>, <a name="y"><a name="idm521">y</a></a>, <a name="z"><a name="idm522">z</a></a>
|
||
</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;"> atomic positions
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||
<tr>
|
||
<th width="20%" align="left" valign="top" style="background: #ffff99; padding: 2 2 2 10; ">
|
||
<a name="if_pos(1)"><a name="idm527">if_pos(1)</a></a>, <a name="if_pos(2)"><a name="idm528">if_pos(2)</a></a>, <a name="if_pos(3)"><a name="idm529">if_pos(3)</a></a>
|
||
</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;">
|
||
component i of the force for this atom is multiplied by if_pos(i),
|
||
which must be either 0 or 1. Used to keep selected atoms and/or
|
||
selected components fixed in MD dynamics or
|
||
structural optimization run.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
</blockquote>
|
||
</td></tr>
|
||
</tbody></table></td></tr>
|
||
</table>
|
||
<a name="idm530"></a><a name="ATOMIC_VELOCITIES"></a><table border="0" style="margin-bottom: 20; table-layout: auto; width: 100%;">
|
||
<tr><th bgcolor="#ddcba6"><h2 style="margin: 10 10 10 15; text-align: left; white-space: nowrap;">
|
||
Card: <span class="card">ATOMIC_VELOCITIES</span> { <span class="flag">a.u</span> } </h2></th></tr>
|
||
<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: 100%;"><tbody>
|
||
<tr><td>
|
||
<p><b>
|
||
Optional card, reads velocities from standard input
|
||
</b></p>
|
||
<p><pre>
|
||
when starting with ion_velocities="from_input" it is convenient
|
||
to perform a few steps (~5-10) with a small time step (0.5 a.u.).
|
||
The velocities must be expressed using the same length units
|
||
indicated in the card ATOMIC_POSITIONS, divided by time
|
||
in atomic units.
|
||
</pre></p>
|
||
<h3>Syntax:</h3>
|
||
<blockquote>
|
||
<b style="white-space: nowrap;">ATOMIC_VELOCITIES { a.u
|
||
} </b><br><div class="syntax">
|
||
<a name="idm536"></a><table>
|
||
<tr>
|
||
<td style="white-space:nowrap"> <i><a href="#idm538">V(1)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm542">vx(1)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm543">vy(1)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm544">vz(1)</a></i> </td>
|
||
</tr>
|
||
<tr>
|
||
<td style="white-space:nowrap"> <i><a href="#idm538">V(2)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm542">vx(2)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm543">vy(2)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm544">vz(2)</a></i> </td>
|
||
</tr>
|
||
<tr><td colspan="2"> . . .</td></tr>
|
||
<tr>
|
||
<td style="white-space:nowrap"> <i><a href="#idm538">V(nat)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm542">vx(nat)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm543">vy(nat)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm544">vz(nat)</a></i> </td>
|
||
</tr>
|
||
</table>
|
||
</div>
|
||
</blockquote>
|
||
</td></tr>
|
||
<tr><td>
|
||
<h3>Description of items:</h3>
|
||
<blockquote>
|
||
<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; "><a name="V"><a name="idm538">V</a></a></th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;"> label of the atom as specified in ATOMIC_SPECIES
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||
<tr>
|
||
<th width="20%" align="left" valign="top" style="background: #ffff99; padding: 2 2 2 10; ">
|
||
<a name="vx"><a name="idm542">vx</a></a>, <a name="vy"><a name="idm543">vy</a></a>, <a name="vz"><a name="idm544">vz</a></a>
|
||
</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;"> atomic velocities along x y and z direction
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
</blockquote>
|
||
</td></tr>
|
||
</tbody></table></td></tr>
|
||
</table>
|
||
<a name="idm545"></a><a name="CELL_PARAMETERS"></a><table border="0" style="margin-bottom: 20; table-layout: auto; width: 100%;">
|
||
<tr><th bgcolor="#ddcba6"><h2 style="margin: 10 10 10 15; text-align: left; white-space: nowrap;">
|
||
Card: <span class="card">CELL_PARAMETERS</span> { <span class="flag">bohr</span> | <span class="flag">angstrom</span> | <span class="flag">alat</span> } </h2></th></tr>
|
||
<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: 100%;"><tbody>
|
||
<tr><td>
|
||
<p><b>
|
||
Optional card, needed only if ibrav = 0 is specified, ignored otherwise !
|
||
</b></p>
|
||
<h3>Syntax:</h3>
|
||
<blockquote>
|
||
<b style="white-space: nowrap;">CELL_PARAMETERS { bohr | angstrom | alat
|
||
} </b><br><div class="syntax">
|
||
<a name="idm551"></a><table>
|
||
<tr>
|
||
<td align="right" style="white-space:nowrap"></td>
|
||
<td> <i><a href="#idm555">v1(1)</a></i> </td>
|
||
<td> <i><a href="#idm555">v1(2)</a></i> </td>
|
||
<td> <i><a href="#idm555">v1(3)</a></i> </td>
|
||
<td align="left" style="white-space:nowrap"></td>
|
||
</tr>
|
||
<tr>
|
||
<td align="right" style="white-space:nowrap"></td>
|
||
<td> <i><a href="#idm556">v2(1)</a></i> </td>
|
||
<td> <i><a href="#idm556">v2(2)</a></i> </td>
|
||
<td> <i><a href="#idm556">v2(3)</a></i> </td>
|
||
<td align="left" style="white-space:nowrap"></td>
|
||
</tr>
|
||
<tr>
|
||
<td align="right" style="white-space:nowrap"></td>
|
||
<td> <i><a href="#idm557">v3(1)</a></i> </td>
|
||
<td> <i><a href="#idm557">v3(2)</a></i> </td>
|
||
<td> <i><a href="#idm557">v3(3)</a></i> </td>
|
||
<td align="left" style="white-space:nowrap"></td>
|
||
</tr>
|
||
</table>
|
||
</div>
|
||
</blockquote>
|
||
</td></tr>
|
||
<tr><td>
|
||
<h3>Description of items:</h3>
|
||
<blockquote>
|
||
<a name="idm546"></a><a name="lattice_type"></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 width="20%" style="white-space: nowrap; text-align: left; vertical-align: top; background: #ffff99; padding: 2 2 2 10; "><i>Card's options:</i></th>
|
||
<th style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">
|
||
<span class="flag">bohr</span> | <span class="flag">angstrom</span> | <span class="flag">alat</span>
|
||
</th>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
'bohr'/'angstrom': lattice vectors in bohr radii / angstrom.
|
||
'alat' / nothing specified: lattice vectors in units or the
|
||
lattice parameter (either celldm(1) or a). Not specifing
|
||
units is DEPRECATED and will not be allowed in the future.
|
||
If nothing specified and no lattice parameter specified,
|
||
'bohr' is assumed - DEPRECATED, will no longer be allowed
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||
<tr>
|
||
<th width="20%" align="left" valign="top" style="background: #ffff99; padding: 2 2 2 10; ">
|
||
<a name="v1"><a name="idm555">v1</a></a>, <a name="v2"><a name="idm556">v2</a></a>, <a name="v3"><a name="idm557">v3</a></a>
|
||
</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
Crystal lattice vectors:
|
||
v1(1) v1(2) v1(3) ... 1st lattice vector
|
||
v2(1) v2(2) v2(3) ... 2nd lattice vector
|
||
v3(1) v3(2) v3(3) ... 3rd lattice vector
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
</blockquote>
|
||
</td></tr>
|
||
</tbody></table></td></tr>
|
||
</table>
|
||
<a name="idm558"></a><a name="REF_CELL_PARAMETERS"></a><table border="0" style="margin-bottom: 20; table-layout: auto; width: 100%;">
|
||
<tr><th bgcolor="#ddcba6"><h2 style="margin: 10 10 10 15; text-align: left; white-space: nowrap;">
|
||
Card: <span class="card">REF_CELL_PARAMETERS</span> { <span class="flag">bohr</span> | <span class="flag">angstrom</span> } </h2></th></tr>
|
||
<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: 100%;"><tbody>
|
||
<tr><td>
|
||
<p><b>
|
||
Optional card, needed only if one wants to do variable cell calculations accurately.
|
||
The reference cell generates additional buffer planewaves.
|
||
</b></p>
|
||
<h3>Syntax:</h3>
|
||
<blockquote>
|
||
<b style="white-space: nowrap;">REF_CELL_PARAMETERS { bohr | angstrom
|
||
} </b><br><div class="syntax">
|
||
<a name="idm564"></a><table>
|
||
<tr>
|
||
<td align="right" style="white-space:nowrap"></td>
|
||
<td> <i><a href="#idm568">v1(1)</a></i> </td>
|
||
<td> <i><a href="#idm568">v1(2)</a></i> </td>
|
||
<td> <i><a href="#idm568">v1(3)</a></i> </td>
|
||
<td align="left" style="white-space:nowrap"></td>
|
||
</tr>
|
||
<tr>
|
||
<td align="right" style="white-space:nowrap"></td>
|
||
<td> <i><a href="#idm569">v2(1)</a></i> </td>
|
||
<td> <i><a href="#idm569">v2(2)</a></i> </td>
|
||
<td> <i><a href="#idm569">v2(3)</a></i> </td>
|
||
<td align="left" style="white-space:nowrap"></td>
|
||
</tr>
|
||
<tr>
|
||
<td align="right" style="white-space:nowrap"></td>
|
||
<td> <i><a href="#idm570">v3(1)</a></i> </td>
|
||
<td> <i><a href="#idm570">v3(2)</a></i> </td>
|
||
<td> <i><a href="#idm570">v3(3)</a></i> </td>
|
||
<td align="left" style="white-space:nowrap"></td>
|
||
</tr>
|
||
</table>
|
||
</div>
|
||
</blockquote>
|
||
</td></tr>
|
||
<tr><td>
|
||
<h3>Description of items:</h3>
|
||
<blockquote>
|
||
<a name="idm559"></a><a name="lattice_type"></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 width="20%" style="white-space: nowrap; text-align: left; vertical-align: top; background: #ffff99; padding: 2 2 2 10; "><i>Card's options:</i></th>
|
||
<th style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">
|
||
<span class="flag">bohr</span> | <span class="flag">angstrom</span>
|
||
</th>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
bohr / angstrom: reference cell parameters in bohr radii / angstrom.
|
||
|
||
To mimic a constant effective planewave kinetic energy (ecfixed) during a
|
||
variable-cell calculation, the specified reference cell has to be large enough
|
||
such that the individual cell vector lengths of the fluctuating cell do not
|
||
exceed the corresponding reference lattice vector lengths during the entire
|
||
calculation. The cost of the calculation will increase with the increasing
|
||
size of the reference cell. The user must test for the proper reference cell
|
||
parameters.
|
||
|
||
The reference cell parameters should be used in conjunction with q2sigma,
|
||
qcutz, and ecfixed. See q2sigma for more information about mimicking constant
|
||
effective planewave kinetic energy (ecfixed) during variable-cell calculations.
|
||
|
||
The reference cell parameters should be chosen as an isotropic scaling of the
|
||
initial cell of the system. This means that the reference cell should have
|
||
the same shape as the initial simulatoin cell. The reference cell parameters should
|
||
NOT be changed throughout a given simulatoin. Typically, 2%-10% scaling of
|
||
the unit cell vectors are sufficient. However, the cell fluctuations depend on
|
||
the system and the thermodynamic conditions. So again user must test for the proper
|
||
choice of reference cell parameters.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||
<tr>
|
||
<th width="20%" align="left" valign="top" style="background: #ffff99; padding: 2 2 2 10; ">
|
||
<a name="v1"><a name="idm568">v1</a></a>, <a name="v2"><a name="idm569">v2</a></a>, <a name="v3"><a name="idm570">v3</a></a>
|
||
</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
REF_CELL_PARAMETERS { bohr | angstrom }
|
||
v1(1) v1(2) v1(3) ... 1st reference lattice vector
|
||
v2(1) v2(2) v2(3) ... 2nd reference lattice vector
|
||
v3(1) v3(2) v3(3) ... 3rd reference lattice vector
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
</blockquote>
|
||
</td></tr>
|
||
</tbody></table></td></tr>
|
||
</table>
|
||
<a name="idm571"></a><a name="CONSTRAINTS"></a><table border="0" style="margin-bottom: 20; table-layout: auto; width: 100%;">
|
||
<tr><th bgcolor="#ddcba6"><h2 style="margin: 10 10 10 15; text-align: left; white-space: nowrap;">
|
||
Card: <span class="card">CONSTRAINTS</span> </h2></th></tr>
|
||
<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: 100%;"><tbody>
|
||
<tr><td>
|
||
<p><b>
|
||
Optional card, used for constrained dynamics or constrained optimisations
|
||
</b></p>
|
||
<p><pre>
|
||
When this card is present the SHAKE algorithm is automatically used.
|
||
</pre></p>
|
||
<h3>Syntax:</h3>
|
||
<blockquote>
|
||
<b style="white-space: nowrap;">CONSTRAINTS </b><br><div class="syntax">
|
||
<i><a href="#idm576">nconstr</a></i> { <i><a href="#idm579">constr_tol</a></i> } <br><a name="idm581"></a><table>
|
||
<tr>
|
||
<td style="white-space:nowrap"> <i><a href="#idm583">constr_type(1)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm586">constr(1)(1)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm587">constr(2)(1)</a></i> </td>
|
||
<td> [ </td>
|
||
<td style="white-space:nowrap"> <i>constr(3)(1)
|
||
</i> </td>
|
||
<td style="white-space:nowrap"> <i>constr(4)(1)
|
||
</i> </td>
|
||
<td> ] </td>
|
||
<td> { </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm593">constr_target(1)</a></i> </td>
|
||
<td> } </td>
|
||
</tr>
|
||
<tr>
|
||
<td style="white-space:nowrap"> <i><a href="#idm583">constr_type(2)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm586">constr(1)(2)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm587">constr(2)(2)</a></i> </td>
|
||
<td> [ </td>
|
||
<td style="white-space:nowrap"> <i>constr(3)(2)
|
||
</i> </td>
|
||
<td style="white-space:nowrap"> <i>constr(4)(2)
|
||
</i> </td>
|
||
<td> ] </td>
|
||
<td> { </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm593">constr_target(2)</a></i> </td>
|
||
<td> } </td>
|
||
</tr>
|
||
<tr><td colspan="2"> . . .</td></tr>
|
||
<tr>
|
||
<td style="white-space:nowrap"> <i><a href="#idm583">constr_type(nconstr)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm586">constr(1)(nconstr)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm587">constr(2)(nconstr)</a></i> </td>
|
||
<td> [ </td>
|
||
<td style="white-space:nowrap"> <i>constr(3)(nconstr)
|
||
</i> </td>
|
||
<td style="white-space:nowrap"> <i>constr(4)(nconstr)
|
||
</i> </td>
|
||
<td> ] </td>
|
||
<td> { </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm593">constr_target(nconstr)</a></i> </td>
|
||
<td> } </td>
|
||
</tr>
|
||
</table>
|
||
</div>
|
||
</blockquote>
|
||
</td></tr>
|
||
<tr><td>
|
||
<h3>Description of items:</h3>
|
||
<blockquote>
|
||
<a name="idm576"></a><a name="nconstr"></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; ">nconstr</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;"> Number of constraints.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm579"></a><a name="constr_tol"></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; ">constr_tol</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;"> Tolerance for keeping the constraints satisfied.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<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; "><a name="constr_type"><a name="idm583">constr_type</a></a></th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
Type of constrain :
|
||
|
||
'type_coord' : constraint on global coordination-number, i.e. the
|
||
average number of atoms of type B surrounding the
|
||
atoms of type A. The coordination is defined by
|
||
using a Fermi-Dirac.
|
||
(four indexes must be specified).
|
||
|
||
'atom_coord' : constraint on local coordination-number, i.e. the
|
||
average number of atoms of type A surrounding a
|
||
specific atom. The coordination is defined by
|
||
using a Fermi-Dirac.
|
||
(four indexes must be specified).
|
||
|
||
'distance' : constraint on interatomic distance
|
||
(two atom indexes must be specified).
|
||
|
||
'planar_angle' : constraint on planar angle
|
||
(three atom indexes must be specified).
|
||
|
||
'torsional_angle' : constraint on torsional angle
|
||
(four atom indexes must be specified).
|
||
|
||
'bennett_proj' : constraint on the projection onto a given direction
|
||
of the vector defined by the position of one atom
|
||
minus the center of mass of the others.
|
||
( Ch.H. Bennett in Diffusion in Solids, Recent
|
||
Developments, Ed. by A.S. Nowick and J.J. Burton,
|
||
New York 1975 ).
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||
<tr>
|
||
<th width="20%" align="left" valign="top" style="background: #ffff99; padding: 2 2 2 10; ">
|
||
<a name="constr(1)"><a name="idm586">constr(1)</a></a>, <a name="constr(2)"><a name="idm587">constr(2)</a></a>, <a name="constr(3)"><a name="idm589">constr(3)</a></a>, <a name="constr(4)"><a name="idm590">constr(4)</a></a>
|
||
</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; "></td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
These variables have different meanings
|
||
for different constraint types:
|
||
|
||
'type_coord' : constr(1) is the first index of the
|
||
atomic type involved
|
||
constr(2) is the second index of the
|
||
atomic type involved
|
||
constr(3) is the cut-off radius for
|
||
estimating the coordination
|
||
constr(4) is a smoothing parameter
|
||
|
||
'atom_coord' : constr(1) is the atom index of the
|
||
atom with constrained coordination
|
||
constr(2) is the index of the atomic
|
||
type involved in the coordination
|
||
constr(3) is the cut-off radius for
|
||
estimating the coordination
|
||
constr(4) is a smoothing parameter
|
||
|
||
'distance' : atoms indices object of the
|
||
constraint, as they appear in
|
||
the 'ATOMIC_POSITION' CARD
|
||
|
||
'planar_angle', 'torsional_angle' : atoms indices object of the
|
||
constraint, as they appear in the
|
||
'ATOMIC_POSITION' CARD (beware the
|
||
order)
|
||
|
||
'bennett_proj' : constr(1) is the index of the atom
|
||
whose position is constrained.
|
||
constr(2:4) are the three coordinates
|
||
of the vector that specifies the
|
||
constraint direction.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<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; "><a name="constr_target"><a name="idm593">constr_target</a></a></th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
Target for the constrain ( angles are specified in degrees ).
|
||
This variable is optional.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
</blockquote>
|
||
</td></tr>
|
||
</tbody></table></td></tr>
|
||
</table>
|
||
<a name="idm595"></a><a name="OCCUPATIONS"></a><table border="0" style="margin-bottom: 20; table-layout: auto; width: 100%;">
|
||
<tr><th bgcolor="#ddcba6"><h2 style="margin: 10 10 10 15; text-align: left; white-space: nowrap;">
|
||
Card: <span class="card">OCCUPATIONS</span> </h2></th></tr>
|
||
<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: 100%;"><tbody>
|
||
<tr><td>
|
||
<p><b> Optional card, used only if occupations = 'from_input', ignored otherwise !
|
||
</b></p>
|
||
<h3>Syntax:</h3>
|
||
<blockquote>
|
||
<b style="white-space: nowrap;">OCCUPATIONS </b><br><div class="syntax">
|
||
<a name="idm598"></a><table>
|
||
<tr>
|
||
<td align="right" style="white-space:nowrap"></td>
|
||
<td> <i><a href="#idm600">f_inp1(1)</a></i> </td>
|
||
<td> <i><a href="#idm600">f_inp1(2)</a></i> </td>
|
||
<td> . . .</td>
|
||
<td> <i><a href="#idm600">f_inp1(nbnd)</a></i> </td>
|
||
<td align="left" style="white-space:nowrap"></td>
|
||
</tr>
|
||
<tr>
|
||
<td align="right" style="white-space:nowrap">[ </td>
|
||
<td> <i><a href="#idm603">f_inp2(1)</a></i> </td>
|
||
<td> <i><a href="#idm603">f_inp2(2)</a></i> </td>
|
||
<td> . . .</td>
|
||
<td> <i><a href="#idm603">f_inp2(nbnd)</a></i> </td>
|
||
<td align="left" style="white-space:nowrap"> ]</td>
|
||
</tr>
|
||
</table>
|
||
</div>
|
||
</blockquote>
|
||
</td></tr>
|
||
<tr><td>
|
||
<h3>Description of items:</h3>
|
||
<blockquote>
|
||
<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; "><a name="f_inp1"><a name="idm600">f_inp1</a></a></th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
Occupations of individual states (MAX 10 PER LINE).
|
||
For spin-polarized calculations, these are majority spin states.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<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; "><a name="f_inp2"><a name="idm603">f_inp2</a></a></th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
Occupations of minority spin states (MAX 10 PER LINE)
|
||
To be specified only for spin-polarized calculations.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
</blockquote>
|
||
</td></tr>
|
||
</tbody></table></td></tr>
|
||
</table>
|
||
<a name="idm605"></a><a name="ATOMIC_FORCES"></a><table border="0" style="margin-bottom: 20; table-layout: auto; width: 100%;">
|
||
<tr><th bgcolor="#ddcba6"><h2 style="margin: 10 10 10 15; text-align: left; white-space: nowrap;">
|
||
Card: <span class="card">ATOMIC_FORCES</span> </h2></th></tr>
|
||
<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: 100%;"><tbody>
|
||
<tr><td>
|
||
<p><b> Optional card used to specify external forces acting on atoms
|
||
</b></p>
|
||
<h3>Syntax:</h3>
|
||
<blockquote>
|
||
<b style="white-space: nowrap;">ATOMIC_FORCES </b><br><div class="syntax">
|
||
<a name="idm608"></a><table>
|
||
<tr>
|
||
<td style="white-space:nowrap"> <i><a href="#idm610">X(1)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm614">fx(1)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm615">fy(1)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm616">fz(1)</a></i> </td>
|
||
</tr>
|
||
<tr>
|
||
<td style="white-space:nowrap"> <i><a href="#idm610">X(2)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm614">fx(2)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm615">fy(2)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm616">fz(2)</a></i> </td>
|
||
</tr>
|
||
<tr><td colspan="2"> . . .</td></tr>
|
||
<tr>
|
||
<td style="white-space:nowrap"> <i><a href="#idm610">X(nat)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm614">fx(nat)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm615">fy(nat)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm616">fz(nat)</a></i> </td>
|
||
</tr>
|
||
</table>
|
||
</div>
|
||
</blockquote>
|
||
</td></tr>
|
||
<tr><td>
|
||
<h3>Description of items:</h3>
|
||
<blockquote>
|
||
<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; "><a name="X"><a name="idm610">X</a></a></th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;"> label of the atom as specified in ATOMIC_SPECIES
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||
<tr>
|
||
<th width="20%" align="left" valign="top" style="background: #ffff99; padding: 2 2 2 10; ">
|
||
<a name="fx"><a name="idm614">fx</a></a>, <a name="fy"><a name="idm615">fy</a></a>, <a name="fz"><a name="idm616">fz</a></a>
|
||
</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
external force on atom X (cartesian components, Ha/a.u. units)
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
</blockquote>
|
||
</td></tr>
|
||
</tbody></table></td></tr>
|
||
</table>
|
||
<a name="idm617"></a><a name="PLOT_WANNIER"></a><table border="0" style="margin-bottom: 20; table-layout: auto; width: 100%;">
|
||
<tr><th bgcolor="#ddcba6"><h2 style="margin: 10 10 10 15; text-align: left; white-space: nowrap;">
|
||
Card: <span class="card">PLOT_WANNIER</span> </h2></th></tr>
|
||
<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: 100%;"><tbody>
|
||
<tr><td>
|
||
<p><b>
|
||
Optional card, indices of the states that have to be printed (only for calf=1 and calf=5).
|
||
</b></p>
|
||
<h3>Syntax:</h3>
|
||
<blockquote>
|
||
<b style="white-space: nowrap;">PLOT_WANNIER </b><br><div class="syntax">
|
||
<a name="idm620"></a><table>
|
||
<tr><td style="white-space:nowrap"> <i><a href="#idm622">iwf(1)</a></i> </td></tr>
|
||
<tr><td style="white-space:nowrap"> <i><a href="#idm622">iwf(2)</a></i> </td></tr>
|
||
<tr><td colspan="2"> . . .</td></tr>
|
||
<tr><td style="white-space:nowrap"> <i><a href="#idm622">iwf(nwf)</a></i> </td></tr>
|
||
</table>
|
||
</div>
|
||
</blockquote>
|
||
</td></tr>
|
||
<tr><td>
|
||
<h3>Description of items:</h3>
|
||
<blockquote>
|
||
<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; "><a name="iwf"><a name="idm622">iwf</a></a></th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
These are the indices of the states that you want to output.
|
||
Also used with calwf = 1 and 5. If calwf = 1, then you need
|
||
nwf indices here (each in a new line). If CALWF=5, then just
|
||
one index in needed.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
</blockquote>
|
||
</td></tr>
|
||
</tbody></table></td></tr>
|
||
</table>
|
||
<a name="idm624"></a><a name="AUTOPILOT"></a><table border="0" style="margin-bottom: 20; table-layout: auto; width: 100%;">
|
||
<tr><th bgcolor="#ddcba6"><h2 style="margin: 10 10 10 15; text-align: left; white-space: nowrap;">
|
||
Card: <span class="card">AUTOPILOT</span> </h2></th></tr>
|
||
<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: 100%;"><tbody>
|
||
<tr><td>
|
||
<p><b>
|
||
Optional card, changes some variables on the fly of the calculation.
|
||
|
||
Notice that the rules has to be ordered in with time step and the Card has
|
||
to be terminated with "ENDRULES"
|
||
</b></p>
|
||
<h3>Syntax:</h3>
|
||
<blockquote>
|
||
<b style="white-space: nowrap;">AUTOPILOT </b><br><div class="syntax">
|
||
<a name="idm627"></a><table>
|
||
<tr><td style="white-space:nowrap"> <i><a href="#idm629">pilot_rule(1)</a></i> </td></tr>
|
||
<tr><td style="white-space:nowrap"> <i><a href="#idm629">pilot_rule(2)</a></i> </td></tr>
|
||
<tr><td colspan="2"> . . .</td></tr>
|
||
<tr><td style="white-space:nowrap"> <i><a href="#idm629">pilot_rule(nevent)</a></i> </td></tr>
|
||
</table>
|
||
</div>
|
||
</blockquote>
|
||
</td></tr>
|
||
<tr><td>
|
||
<h3>Description of items:</h3>
|
||
<blockquote>
|
||
<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; "><a name="pilot_rule"><a name="idm629">pilot_rule</a></a></th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">RULE</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
To set up a rule, one can add the scheduled steps with on_step and
|
||
separate the corresponding change in parameters with a column.
|
||
|
||
See a simple example bellow:
|
||
|
||
AUTOPILOT
|
||
on_step = 31 : dt = 5.0
|
||
on_step = 91 : iprint = 100
|
||
on_step = 91 : isave = 100
|
||
on_step = 191 : ion_dynamics = 'damp'
|
||
on_step = 191 : electron_damping = 0.00
|
||
on_step = 691 : ion_temperature = 'nose'
|
||
on_step = 691 : tempw = 150.0
|
||
ENDRULES
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
</blockquote>
|
||
</td></tr>
|
||
</tbody></table></td></tr>
|
||
</table>
|
||
</td></tr>
|
||
</table>
|
||
<small>
|
||
This file has been created by helpdoc utility on Fri Mar 01 17:56:47 CET 2019.
|
||
</small>
|
||
</body>
|
||
</html>
|