mirror of https://gitlab.com/QEF/q-e.git
5216 lines
292 KiB
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5216 lines
292 KiB
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<title>pw.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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pw.x / PWscf / Quantum Espresso<span style="font-weight: normal;"> (version: svn)</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="#idm28">&CONTROL</a></p>
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<blockquote>
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<a href="#idm29">calculation</a> | <a href="#idm41">title</a> | <a href="#idm44">verbosity</a> | <a href="#idm57">restart_mode</a> | <a href="#idm68">wf_collect</a> | <a href="#idm71">nstep</a> | <a href="#idm75">iprint</a> | <a href="#idm79">tstress</a> | <a href="#idm83">tprnfor</a> | <a href="#idm86">dt</a> | <a href="#idm89">outdir</a> | <a href="#idm93">wfcdir</a> | <a href="#idm100">prefix</a> | <a href="#idm103">lkpoint_dir</a> | <a href="#idm107">max_seconds</a> | <a href="#idm112">etot_conv_thr</a> | <a href="#idm118">forc_conv_thr</a> | <a href="#idm123">disk_io</a> | <a href="#idm137">pseudo_dir</a> | <a href="#idm140">tefield</a> | <a href="#idm147">dipfield</a> | <a href="#idm155">lelfield</a> | <a href="#idm159">nberrycyc</a> | <a href="#idm163">lorbm</a> | <a href="#idm170">lberry</a> | <a href="#idm173">gdir</a> | <a href="#idm176">nppstr</a> | <a href="#idm179">lfcpopt</a> | <a href="#idm187">gate</a>
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</blockquote>
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<p><a href="#idm198">&SYSTEM</a></p>
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<blockquote>
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<a href="#idm199">ibrav</a> | <a href="#idm215">celldm</a> | <a href="#idm231">A</a> | <a href="#idm232">B</a> | <a href="#idm233">C</a> | <a href="#idm234">cosAB</a> | <a href="#idm235">cosAC</a> | <a href="#idm236">cosBC</a> | <a href="#idm244">nat</a> | <a href="#idm247">ntyp</a> | <a href="#idm250">nbnd</a> | <a href="#idm256">tot_charge</a> | <a href="#idm259">starting_charge</a> | <a href="#idm263">tot_magnetization</a> | <a href="#idm266">starting_magnetization</a> | <a href="#idm271">ecutwfc</a> | <a href="#idm274">ecutrho</a> | <a href="#idm280">ecutfock</a> | <a href="#idm286">nr1</a> | <a href="#idm287">nr2</a> | <a href="#idm288">nr3</a> | <a href="#idm292">nr1s</a> | <a href="#idm293">nr2s</a> | <a href="#idm294">nr3s</a> | <a href="#idm300">nosym</a> | <a href="#idm304">nosym_evc</a> | <a href="#idm309">noinv</a> | <a href="#idm312">no_t_rev</a> | <a href="#idm315">force_symmorphic</a> | <a href="#idm318">use_all_frac</a> | <a href="#idm321">occupations</a> | <a href="#idm338">one_atom_occupations</a> | <a href="#idm345">starting_spin_angle</a> | <a href="#idm352">degauss</a> | <a href="#idm355">smearing</a> | <a href="#idm365">nspin</a> | <a href="#idm370">noncolin</a> | <a href="#idm373">ecfixed</a> | <a href="#idm376">qcutz</a> | <a href="#idm379">q2sigma</a> | <a href="#idm383">input_dft</a> | <a href="#idm386">exx_fraction</a> | <a href="#idm392">screening_parameter</a> | <a href="#idm397">exxdiv_treatment</a> | <a href="#idm406">x_gamma_extrapolation</a> | <a href="#idm409">ecutvcut</a> | <a href="#idm414">nqx1</a> | <a href="#idm415">nqx2</a> | <a href="#idm416">nqx3</a> | <a href="#idm418">lda_plus_u</a> | <a href="#idm432">lda_plus_u_kind</a> | <a href="#idm439">Hubbard_U</a> | <a href="#idm442">Hubbard_J0</a> | <a href="#idm446">Hubbard_alpha</a> | <a href="#idm451">Hubbard_beta</a> | <a href="#idm457">Hubbard_J</a> | <a href="#idm461">starting_ns_eigenvalue</a> | <a href="#idm464">U_projection_type</a> | <a href="#idm476">edir</a> | <a href="#idm480">emaxpos</a> | <a href="#idm485">eopreg</a> | <a href="#idm489">eamp</a> | <a href="#idm500">angle1</a> | <a href="#idm502">angle2</a> | <a href="#idm504">lforcet</a> | <a href="#idm508">constrained_magnetization</a> | <a href="#idm520">fixed_magnetization</a> | <a href="#idm525">lambda</a> | <a href="#idm529">report</a> | <a href="#idm532">lspinorb</a> | <a href="#idm534">assume_isolated</a> | <a href="#idm554">esm_bc</a> | <a href="#idm565">esm_w</a> | <a href="#idm570">esm_efield</a> | <a href="#idm576">esm_nfit</a> | <a href="#idm581">fcp_mu</a> | <a href="#idm586">vdw_corr</a> | <a href="#idm612">london</a> | <a href="#idm616">london_s6</a> | <a href="#idm619">london_c6</a> | <a href="#idm623">london_rvdw</a> | <a href="#idm627">london_rcut</a> | <a href="#idm630">dftd3_version</a> | <a href="#idm633">dftd3_threebody</a> | <a href="#idm636">ts_vdw_econv_thr</a> | <a href="#idm639">ts_vdw_isolated</a> | <a href="#idm642">xdm</a> | <a href="#idm646">xdm_a1</a> | <a href="#idm651">xdm_a2</a> | <a href="#idm656">space_group</a> | <a href="#idm662">uniqueb</a> | <a href="#idm665">origin_choice</a> | <a href="#idm668">rhombohedral</a> | <a href="#idm675">zgate</a> | <a href="#idm683">relaxz</a> | <a href="#idm689">block</a> | <a href="#idm697">block_1</a> | <a href="#idm704">block_2</a> | <a href="#idm711">block_height</a>
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</blockquote>
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<p><a href="#idm716">&ELECTRONS</a></p>
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<blockquote>
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<a href="#idm717">electron_maxstep</a> | <a href="#idm720">scf_must_converge</a> | <a href="#idm723">conv_thr</a> | <a href="#idm727">adaptive_thr</a> | <a href="#idm731">conv_thr_init</a> | <a href="#idm735">conv_thr_multi</a> | <a href="#idm741">mixing_mode</a> | <a href="#idm748">mixing_beta</a> | <a href="#idm751">mixing_ndim</a> | <a href="#idm754">mixing_fixed_ns</a> | <a href="#idm757">diagonalization</a> | <a href="#idm767">ortho_para</a> | <a href="#idm771">diago_thr_init</a> | <a href="#idm774">diago_cg_maxiter</a> | <a href="#idm776">diago_david_ndim</a> | <a href="#idm780">diago_full_acc</a> | <a href="#idm783">efield</a> | <a href="#idm788">efield_cart</a> | <a href="#idm793">efield_phase</a> | <a href="#idm801">startingpot</a> | <a href="#idm808">startingwfc</a> | <a href="#idm819">tqr</a> | <a href="#idm822">real_space</a>
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</blockquote>
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<p><a href="#idm825">&IONS</a></p>
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<blockquote>
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<a href="#idm828">ion_dynamics</a> | <a href="#idm857">ion_positions</a> | <a href="#idm863">pot_extrapolation</a> | <a href="#idm872">wfc_extrapolation</a> | <a href="#idm882">remove_rigid_rot</a> | <a href="#idm887">ion_temperature</a> | <a href="#idm912">tempw</a> | <a href="#idm915">tolp</a> | <a href="#idm918">delta_t</a> | <a href="#idm926">nraise</a> | <a href="#idm943">refold_pos</a> | <a href="#idm948">upscale</a> | <a href="#idm956">bfgs_ndim</a> | <a href="#idm960">trust_radius_max</a> | <a href="#idm963">trust_radius_min</a> | <a href="#idm968">trust_radius_ini</a> | <a href="#idm971">w_1</a> | <a href="#idm974">w_2</a>
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</blockquote>
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<p><a href="#idm977">&CELL</a></p>
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<blockquote>
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<a href="#idm980">cell_dynamics</a> | <a href="#idm999">press</a> | <a href="#idm1002">wmass</a> | <a href="#idm1005">cell_factor</a> | <a href="#idm1008">press_conv_thr</a> | <a href="#idm1011">cell_dofree</a>
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</blockquote>
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<p><a href="#idm1031">ATOMIC_SPECIES</a></p>
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<blockquote>
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<a href="#idm1035">X</a> | <a href="#idm1037">Mass_X</a> | <a href="#idm1039">PseudoPot_X</a>
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</blockquote>
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<p><a href="#idm1041">ATOMIC_POSITIONS</a></p>
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<blockquote>
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<a href="#idm1061">X</a> | <a href="#idm1066">x</a> | <a href="#idm1067">y</a> | <a href="#idm1068">z</a> | <a href="#idm1073">if_pos(1)</a> | <a href="#idm1074">if_pos(2)</a> | <a href="#idm1075">if_pos(3)</a>
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</blockquote>
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<p><a href="#idm1076">K_POINTS</a></p>
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<blockquote>
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<a href="#idm1095">nks</a> | <a href="#idm1100">xk_x</a> | <a href="#idm1101">xk_y</a> | <a href="#idm1102">xk_z</a> | <a href="#idm1103">wk</a> | <a href="#idm1109">nk1</a> | <a href="#idm1110">nk2</a> | <a href="#idm1111">nk3</a> | <a href="#idm1114">sk1</a> | <a href="#idm1115">sk2</a> | <a href="#idm1116">sk3</a>
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</blockquote>
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<p><a href="#idm1120">CELL_PARAMETERS</a></p>
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<blockquote>
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<a href="#idm1136">v1</a> | <a href="#idm1137">v2</a> | <a href="#idm1138">v3</a>
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</blockquote>
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<p><a href="#idm1139">CONSTRAINTS</a></p>
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<blockquote>
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<a href="#idm1145">nconstr</a> | <a href="#idm1148">constr_tol</a> | <a href="#idm1152">constr_type</a> | <a href="#idm1163">constr(1)</a> | <a href="#idm1164">constr(2)</a> | <a href="#idm1166">constr(3)</a> | <a href="#idm1167">constr(4)</a> | <a href="#idm1188">constr_target</a>
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</blockquote>
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<p><a href="#idm1190">OCCUPATIONS</a></p>
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<blockquote>
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<a href="#idm1196">f_inp1</a> | <a href="#idm1199">f_inp2</a>
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</blockquote>
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<p><a href="#idm1201">ATOMIC_FORCES</a></p>
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<blockquote>
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<a href="#idm1207">X</a> | <a href="#idm1212">fx</a> | <a href="#idm1213">fy</a> | <a href="#idm1214">fz</a>
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</blockquote>
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</blockquote>
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</blockquote>
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<blockquote>
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<a name="idm3"></a><h3>INTRODUCTION</h3>
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<blockquote><pre>
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<b>Input data format:</b> { } = optional, [ ] = it depends, | = or
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All quantities whose dimensions are not explicitly specified are in
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RYDBERG 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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<b>BEWARE:</b> TABS, DOS <CR><LF> CHARACTERS ARE POTENTIAL SOURCES OF TROUBLE
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Namelists must appear in the order given below.
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Comment lines in <i>namelists</i> can be introduced by a "!", exactly as in
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fortran code. Comments lines in <i>cards</i> 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 <i>cards</i> with a "/" character.
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Leave a space between card names and card options, e.g.
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ATOMIC_POSITIONS (bohr), not ATOMIC_POSITIONS(bohr)
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Do not start any line in <i>cards</i> with a "/" character.
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<b>Structure of the input data:</b>
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===============================================================================
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<b>&CONTROL</b>
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...
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<b>/</b>
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<b>&SYSTEM</b>
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...
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<b>/</b>
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<b>&ELECTRONS</b>
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...
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<b>/</b>
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[ <b>&IONS</b>
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...
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<b>/</b> ]
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[ <b>&CELL</b>
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...
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<b>/</b> ]
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<b>ATOMIC_SPECIES</b>
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X Mass_X PseudoPot_X
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Y Mass_Y PseudoPot_Y
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Z Mass_Z PseudoPot_Z
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<b>ATOMIC_POSITIONS</b> { alat | bohr | crystal | angstrom | crystal_sg }
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X 0.0 0.0 0.0 {if_pos(1) if_pos(2) if_pos(3)}
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Y 0.5 0.0 0.0
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Z O.0 0.2 0.2
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<b>K_POINTS</b> { tpiba | automatic | crystal | gamma | tpiba_b | crystal_b | tpiba_c | crystal_c }
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if (gamma)
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nothing to read
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if (automatic)
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nk1, nk2, nk3, k1, k2, k3
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if (not automatic)
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nks
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xk_x, xk_y, xk_z, wk
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[ <b>CELL_PARAMETERS</b> { alat | bohr | angstrom }
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v1(1) v1(2) v1(3)
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v2(1) v2(2) v2(3)
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v3(1) v3(2) v3(3) ]
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[ <b>OCCUPATIONS</b>
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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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[ <b>CONSTRAINTS</b>
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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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[ <b>ATOMIC_FORCES</b>
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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="idm28"></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="idm29"></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>
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||
</tr>
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<tr>
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<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
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<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 'scf'
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</td>
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</tr>
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<tr><td align="left" valign="top" colspan="2"><blockquote>
|
||
<pre style="margin-bottom: -1em;">
|
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A string describing the task to be performed. Options are:
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</pre>
|
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<dl style="margin-left: 1.5em;">
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<dt><tt><span class="flag">'scf'</span></tt></dt>
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<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
</pre></dd>
|
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</dl>
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<dl style="margin-left: 1.5em;">
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<dt><tt><span class="flag">'nscf'</span></tt></dt>
|
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<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
</pre></dd>
|
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</dl>
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<dl style="margin-left: 1.5em;">
|
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<dt><tt><span class="flag">'bands'</span></tt></dt>
|
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<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
</pre></dd>
|
||
</dl>
|
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<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'relax'</span></tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
</pre></dd>
|
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</dl>
|
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<dl style="margin-left: 1.5em;">
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<dt><tt><span class="flag">'md'</span></tt></dt>
|
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<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
</pre></dd>
|
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</dl>
|
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<dl style="margin-left: 1.5em;">
|
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<dt><tt><span class="flag">'vc-relax'</span></tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'vc-md'</span></tt></dt>
|
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<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
</pre></dd>
|
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</dl>
|
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<pre style="margin-bottom: -1em;">
|
||
(vc = variable-cell).
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</pre>
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</blockquote></td></tr>
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</table>
|
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<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
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<a name="idm41"></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;">
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<tr>
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<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; "> ' '
|
||
</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="idm44"></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;">
|
||
<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;">
|
||
Currently two verbosity levels are implemented:
|
||
</pre>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'high'</span></tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'low'</span></tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
</pre></dd>
|
||
</dl>
|
||
<pre style="margin-bottom: -1em;">
|
||
<b>'debug'</b> and <b>'medium'</b> have the same effect as <b>'high';</b>
|
||
<b>'default'</b> and <b>'minimal'</b> as <b>'low'</b>
|
||
</pre>
|
||
</blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm57"></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; "> 'from_scratch'
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote>
|
||
<pre style="margin-bottom: -1em;"> Available options are:
|
||
</pre>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'from_scratch'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
From scratch. This is the normal way to perform a PWscf calculation
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'restart'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
From previous interrupted run. Use this switch only if you want to
|
||
continue an interrupted calculation, not to start a new one, or to
|
||
perform non-scf calculations. Works only if the calculation was
|
||
cleanly stopped using variable <a href="#max_seconds">max_seconds</a>, or by user request
|
||
with an "exit file" (i.e.: create a file "prefix".EXIT, in directory
|
||
"outdir"; see variables <a href="#prefix">prefix</a>, <a href="#outdir">outdir</a>). Overrides <a href="#startingwfc">startingwfc</a>
|
||
and <a href="#startingpot">startingpot</a>.
|
||
</pre></dd>
|
||
</dl>
|
||
</blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm68"></a><a name="wf_collect"></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_collect</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;">
|
||
This flag controls the way wavefunctions are stored to disk :
|
||
|
||
.TRUE. collect wavefunctions from all processors, store them
|
||
into the output data directory "outdir"/"prefix".save
|
||
The resulting format is portable to a different number
|
||
of processor, or different kind of parallelization
|
||
|
||
.FALSE. do not collect wavefunctions, leave them in temporary
|
||
local files (one per processor). The resulting format
|
||
is readable only on the same number of processors and
|
||
with the same kind of parallelization used to write it.
|
||
|
||
Note that this flag has no effect on reading, only on writing.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm71"></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; ">
|
||
1 if <a href="#calculation">calculation</a> == 'scf', 'nscf', 'bands';
|
||
50 for the other cases
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
number of molecular-dynamics or structural optimization 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="idm75"></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; "> write only at convergence
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
band energies are written every <i>iprint</i> iterations
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm79"></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;">
|
||
calculate stress. It is set to .TRUE. automatically if
|
||
<a href="#calculation">calculation</a> == 'vc-md' or 'vc-relax'
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm83"></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 align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
calculate forces. It is set to .TRUE. automatically if
|
||
<a href="#calculation">calculation</a> == 'relax','md','vc-md'
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm86"></a><a name="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; "> 20.D0
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
time step for molecular dynamics, in Rydberg atomic units
|
||
(1 a.u.=4.8378 * 10^-17 s : beware, the CP code uses
|
||
Hartree atomic units, half that much!!!)
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm89"></a><a name="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, output files are found in this directory,
|
||
see also <a href="#wfcdir">wfcdir</a>
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm93"></a><a name="wfcdir"></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; ">wfcdir</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; "> same as <a href="#outdir">outdir</a>
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
This directory specifies where to store files generated by
|
||
each processor (*.wfc{N}, *.igk{N}, etc.). Useful for
|
||
machines without a parallel file system: set <a href="#wfcdir">wfcdir</a> to
|
||
a local file system, while <a href="#outdir">outdir</a> should be a parallel
|
||
or network file system, visible to all processors. Beware:
|
||
in order to restart from interrupted runs, or to perform
|
||
further calculations using the produced data files, you
|
||
may need to copy files to <a href="#outdir">outdir</a>. Works only for pw.x.
|
||
</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="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; "> 'pwscf'
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
prepended to input/output filenames:
|
||
prefix.wfc, prefix.rho, etc.
|
||
</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="lkpoint_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; ">lkpoint_dir</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
||
</tr>
|
||
<tr>
|
||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .true.
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
If .false. a subdirectory for each k_point is not opened
|
||
in the "prefix".save directory; Kohn-Sham eigenvalues are
|
||
stored instead in a single file for all k-points. Currently
|
||
doesn't work together with <a href="#wf_collect">wf_collect</a>
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm107"></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 <a href="#max_seconds">max_seconds</a> CPU time. Use this option
|
||
in conjunction with option <a href="#restart_mode">restart_mode</a> if you need to
|
||
split a job too long to complete into shorter jobs that
|
||
fit into your batch queues.
|
||
</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="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 <a href="#etot_conv_thr">etot_conv_thr</a>
|
||
between two consecutive scf steps. Note that <a href="#etot_conv_thr">etot_conv_thr</a>
|
||
is extensive, like the total energy.
|
||
See also <a href="#forc_conv_thr">forc_conv_thr</a> - 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="idm118"></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 <a href="#forc_conv_thr">forc_conv_thr</a>.
|
||
See also <a href="#etot_conv_thr">etot_conv_thr</a> - 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="idm123"></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; "> see below
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote>
|
||
<pre style="margin-bottom: -1em;">
|
||
Specifies the amount of disk I/O activity:
|
||
</pre>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'high'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
save all data to disk at each SCF step
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'medium'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
save wavefunctions at each SCF step unless
|
||
there is a single k-point per process (in which
|
||
case the behavior is the same as 'low')
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'low'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
store wfc in memory, save only at the end
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'none'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
do not save anything, not even at the end
|
||
('scf', 'nscf', 'bands' calculations; some data
|
||
may be written anyway for other calculations)
|
||
</pre></dd>
|
||
</dl>
|
||
<pre style="margin-bottom: -1em;">
|
||
<b>Default</b> is <b>'low'</b> for the scf case, <b>'medium'</b> otherwise.
|
||
Note that the needed RAM increases as disk I/O decreases!
|
||
It is no longer needed to specify 'high' in order to be able
|
||
to restart from an interrupted calculation (see <a href="#restart_mode">restart_mode</a>)
|
||
but you cannot restart in <a href="#disk_io">disk_io</a>=='none'
|
||
</pre>
|
||
</blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm137"></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="idm140"></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 saw-like potential simulating an electric field
|
||
is added to the bare ionic potential. See variables <a href="#edir">edir</a>,
|
||
<a href="#eamp">eamp</a>, <a href="#emaxpos">emaxpos</a>, <a href="#eopreg">eopreg</a> for the form and size of
|
||
the added potential.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm147"></a><a name="dipfield"></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; ">dipfield</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. and <a href="#tefield">tefield</a>==.TRUE. a dipole correction is also
|
||
added to the bare ionic potential - implements the recipe
|
||
of L. Bengtsson, <a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.59.12301">PRB 59, 12301 (1999)</a>. See variables <a href="#edir">edir</a>,
|
||
<a href="#emaxpos">emaxpos</a>, <a href="#eopreg">eopreg</a> for the form of the correction. Must
|
||
be used ONLY in a slab geometry, for surface calculations,
|
||
with the discontinuity FALLING IN THE EMPTY SPACE.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm155"></a><a name="lelfield"></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; ">lelfield</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.
|
||
This is different from <a href="#tefield">tefield</a> == .true. !
|
||
</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="nberrycyc"></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; ">nberrycyc</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;">
|
||
In the case of a finite electric field ( <a href="#lelfield">lelfield</a> == .TRUE. )
|
||
it defines the number of iterations for converging the
|
||
wavefunctions in the electric field Hamiltonian, for each
|
||
external iteration on the charge density
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm163"></a><a name="lorbm"></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; ">lorbm</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 <b>.TRUE.</b> perform orbital magnetization calculation.
|
||
If finite electric field is applied (<a href="#lelfield">lelfield</a>==.true.) only Kubo terms are computed
|
||
[for details see New J. Phys. 12, 053032 (2010), <a href="http://dx.doi.org/10.1088/1367-2630/12/5/053032">doi:10.1088/1367-2630/12/5/053032</a>].
|
||
|
||
The type of calculation is <b>'nscf'</b> and should be performed on an automatically
|
||
generated uniform grid of k points.
|
||
|
||
Works ONLY with norm-conserving pseudopotentials.
|
||
</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="lberry"></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; ">lberry</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 Berry phase calculation.
|
||
See the header of PW/src/bp_c_phase.f90 for documentation.
|
||
</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="gdir"></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; ">gdir</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;">
|
||
For Berry phase calculation: direction of the k-point
|
||
strings in reciprocal space. Allowed values: 1, 2, 3
|
||
1=first, 2=second, 3=third reciprocal lattice vector
|
||
For calculations with finite electric fields
|
||
(<a href="#lelfield">lelfield</a>==.true.) "gdir" is the direction of the field.
|
||
</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="nppstr"></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; ">nppstr</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;">
|
||
For Berry phase calculation: number of k-points to be
|
||
calculated along each symmetry-reduced string.
|
||
The same for calculation with finite electric fields
|
||
(<a href="#lelfield">lelfield</a>==.true.).
|
||
</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="lfcpopt"></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; ">lfcpopt</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="#fcp_mu">fcp_mu</a></td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
If .TRUE. perform a constant bias potential (constant-mu) calculation
|
||
for a static system with ESM method. See the header of PW/src/fcp.f90
|
||
for documentation.
|
||
|
||
NB:
|
||
- The total energy displayed in 'prefix.out' includes the potentiostat
|
||
contribution (-mu*N).
|
||
- <a href="#calculation">calculation</a> must be 'relax'.
|
||
- <a href="#assume_isolated">assume_isolated</a> = 'esm' and <a href="#esm_bc">esm_bc</a> = 'bc2' or 'bc3' must be set
|
||
in <a href="#SYSTEM">SYSTEM</a> namelist.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm187"></a><a name="gate"></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; ">gate</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="#zgate">zgate</a>, <a href="#relaxz">relaxz</a>, <a href="#block">block</a>, <a href="#block_1">block_1</a>, <a href="#block_2">block_2</a>, <a href="#block_height">block_height</a>
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
In the case of charged cells (<a href="#tot_charge">tot_charge</a> .ne. 0) setting gate = .TRUE.
|
||
represents the counter charge (i.e. -tot_charge) not by a homogeneous
|
||
background charge but with a charged plate, which is placed at <a href="#zgate">zgate</a>
|
||
(see below). Details of the gate potential can be found in
|
||
T. Brumme, M. Calandra, F. Mauri; <a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.89.245406">PRB 89, 245406 (2014)</a>.
|
||
Note, that in systems which are not symmetric with respect to the plate,
|
||
one needs to enable the dipole correction! (<a href="#dipfield">dipfield</a>=.true.).
|
||
Currently, symmetry can be used with gate=.true. but carefully check
|
||
that no symmetry is included which maps <i>z</i> to -<i>z</i> even if in principle one
|
||
could still use them for symmetric systems (i.e. no dipole correction).
|
||
For <a href="#nosym">nosym</a>=.false. verbosity is set to 'high'.
|
||
Note: this option was called "monopole" in v6.0 and 6.1 of pw.x
|
||
</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="idm198"></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="idm199"></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. Optional only if space_group is set.
|
||
If ibrav /= 0, specify EITHER [ <a href="#celldm">celldm</a>(1)-<a href="#celldm">celldm</a>(6) ]
|
||
OR [ <a href="#A">A</a>, <a href="#B">B</a>, <a href="#C">C</a>, <a href="#cosAB">cosAB</a>, <a href="#cosAC">cosAC</a>, <a href="#cosBC">cosBC</a> ]
|
||
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 <a href="#CELL_PARAMETERS">CELL_PARAMETERS</a>,
|
||
optionally the lattice parameter alat = celldm(1) (in a.u.)
|
||
or = A (in Angstrom), or else it is taken from <a href="#CELL_PARAMETERS">CELL_PARAMETERS</a>
|
||
|
||
ibrav structure celldm(2)-celldm(6)
|
||
or: b,c,cosbc,cosac,cosab
|
||
0 free
|
||
crystal axis provided in input: see card <a href="#CELL_PARAMETERS">CELL_PARAMETERS</a>
|
||
|
||
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)
|
||
91 Orthorhombic one-face base-centered A-type
|
||
celldm(2)=b/a
|
||
celldm(3)=c/a
|
||
v1 = (a, 0, 0), v2 = (0,b/2,-c/2), v3 = (0,b/2,c/2)
|
||
|
||
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
|
||
(unique axis c) 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="idm215"></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 <a href="#ibrav">ibrav</a> variable.
|
||
Specify either these OR <a href="#A">A</a>,<a href="#B">B</a>,<a href="#C">C</a>,<a href="#cosAB">cosAB</a>,<a href="#cosBC">cosBC</a>,<a href="#cosAC">cosAC</a> NOT both.
|
||
Only needed values (depending on "ibrav") must be specified
|
||
alat = <a href="#celldm">celldm</a>(1) is the lattice parameter "a" (in BOHR)
|
||
If <a href="#ibrav">ibrav</a>==0, only <a href="#celldm">celldm</a>(1) is used if present;
|
||
cell vectors are read from card <a href="#CELL_PARAMETERS">CELL_PARAMETERS</a>
|
||
</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="idm231"></a><a name="A"></a>A, <a name="idm232"></a><a name="B"></a>B, <a name="idm233"></a><a name="C"></a>C, <a name="idm234"></a><a name="cosAB"></a>cosAB, <a name="idm235"></a><a name="cosAC"></a>cosAC, <a name="idm236"></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 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;">
|
||
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 <a href="#ibrav">ibrav</a>.
|
||
Specify either these OR <a href="#celldm">celldm</a> but NOT both.
|
||
Only needed values (depending on <a href="#ibrav">ibrav</a>) must be specified.
|
||
|
||
The lattice parameter alat = A (in ANGSTROM ).
|
||
|
||
If <a href="#ibrav">ibrav</a> == 0, only A is used if present, and
|
||
cell vectors are read from card <a href="#CELL_PARAMETERS">CELL_PARAMETERS</a>.
|
||
</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="idm244"></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 (ALL atoms, except if
|
||
space_group is set, in which case, INEQUIVALENT atoms)
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm247"></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="idm250"></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, <a href="#nbnd">nbnd</a> = number of valence bands
|
||
(<a href="#nbnd">nbnd</a> = # of electrons /2);
|
||
<br> 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="idm256"></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="idm259"></a><a name="starting_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 width="20%" style="white-space: nowrap; text-align: left; vertical-align: top; background: #ffff99; padding: 2 2 2 10; ">starting_charge(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; "> 0.0
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
starting charge on atomic type 'i',
|
||
to create starting potential with <a href="#startingpot">startingpot</a> = 'atomic'.
|
||
</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="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 then tot_magnetization variable is ignored and
|
||
the amount of electronic magnetization is determined during
|
||
the self-consistent cycle.
|
||
</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="starting_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 width="20%" style="white-space: nowrap; text-align: left; vertical-align: top; background: #ffff99; padding: 2 2 2 10; ">starting_magnetization(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 align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
Starting spin polarization on atomic type 'i' in a spin
|
||
polarized calculation. Values range between -1 (all spins
|
||
down for the valence electrons of atom type 'i') to 1
|
||
(all spins up). Breaks the symmetry and provides a starting
|
||
point for self-consistency. The default value is zero, BUT a
|
||
value MUST be specified for AT LEAST one atomic type in spin
|
||
polarized calculations, unless you constrain the magnetization
|
||
(see <a href="#tot_magnetization">tot_magnetization</a> and <a href="#constrained_magnetization">constrained_magnetization</a>).
|
||
Note that if you start from zero initial magnetization, you
|
||
will invariably end up in a nonmagnetic (zero magnetization)
|
||
state. If you want to start from an antiferromagnetic state,
|
||
you may need to define two different atomic species
|
||
corresponding to sublattices of the same atomic type.
|
||
starting_magnetization is ignored if you are performing a
|
||
non-scf calculation, if you are restarting from a previous
|
||
run, or restarting from an interrupted run.
|
||
If you fix the magnetization with <a href="#tot_magnetization">tot_magnetization</a>,
|
||
you should not specify starting_magnetization.
|
||
In the spin-orbit case starting with zero
|
||
starting_magnetization on all atoms imposes time reversal
|
||
symmetry. The magnetization is never calculated and
|
||
kept zero (the internal variable domag is .FALSE.).
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm271"></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="idm274"></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 * <a href="#ecutwfc">ecutwfc</a>
|
||
</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 <a href="#ecutwfc">ecutwfc</a>, typically).
|
||
PAW datasets can often be used at 4*<a href="#ecutwfc">ecutwfc</a>, 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>
|
||
<a name="idm280"></a><a name="ecutfock"></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; ">ecutfock</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; "> ecutrho
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
Kinetic energy cutoff (Ry) for the exact exchange operator in
|
||
EXX type calculations. By default this is the same as <a href="#ecutrho">ecutrho</a>
|
||
but in some EXX calculations significant speed-up can be found
|
||
by reducing ecutfock, at the expense of some loss in accuracy.
|
||
Must be .gt. <a href="#ecutwfc">ecutwfc</a>. Not implemented for stress calculation.
|
||
Use with care, especially in metals where it may give raise
|
||
to instabilities.
|
||
</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="idm286"></a><a name="nr1"></a>nr1, <a name="idm287"></a><a name="nr2"></a>nr2, <a name="idm288"></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 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 (see also <a href="#ecutrho">ecutrho</a>)
|
||
Note: you must specify all three dimensions for this setting to
|
||
be used.
|
||
</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="idm292"></a><a name="nr1s"></a>nr1s, <a name="idm293"></a><a name="nr2s"></a>nr2s, <a name="idm294"></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 <a href="#nr1">nr1</a>, <a href="#nr2">nr2</a>, <a href="#nr3">nr3</a> if <a href="#ecutrho">ecutrho</a> = 4 * ecutwfc ( default )
|
||
Note: you must specify all three dimensions for this setting to
|
||
be used.
|
||
</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="nosym"></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; ">nosym</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.) symmetry is not used. Consequences:
|
||
|
||
- if a list of k points is provided in input, it is used
|
||
"as is": symmetry-inequivalent k-points are not generated,
|
||
and the charge density is not symmetrized;
|
||
|
||
- if a uniform (Monkhorst-Pack) k-point grid is provided in
|
||
input, it is expanded to cover the entire Brillouin Zone,
|
||
irrespective of the crystal symmetry.
|
||
Time reversal symmetry is assumed so k and -k are considered
|
||
as equivalent unless <a href="#noinv">noinv</a>=.true. is specified.
|
||
|
||
Do not use this option unless you know exactly what you want
|
||
and what you get. May be useful in the following cases:
|
||
- in low-symmetry large cells, if you cannot afford a k-point
|
||
grid with the correct symmetry
|
||
- in MD simulations
|
||
- in calculations for isolated atoms
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm304"></a><a name="nosym_evc"></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; ">nosym_evc</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.) symmetry is not used, and k points are
|
||
forced to have the symmetry of the Bravais lattice;
|
||
an automatically generated Monkhorst-Pack grid will contain
|
||
all points of the grid over the entire Brillouin Zone,
|
||
plus the points rotated by the symmetries of the Bravais
|
||
lattice which were not in the original grid. The same
|
||
applies if a k-point list is provided in input instead
|
||
of a Monkhorst-Pack grid. Time reversal symmetry is assumed
|
||
so k and -k are equivalent unless <a href="#noinv">noinv</a>=.true. is specified.
|
||
This option differs from <a href="#nosym">nosym</a> because it forces k-points
|
||
in all cases to have the full symmetry of the Bravais lattice
|
||
(not all uniform grids have such property!)
|
||
</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="noinv"></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; ">noinv</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.) disable the usage of k => -k symmetry
|
||
(time reversal) in k-point generation
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm312"></a><a name="no_t_rev"></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; ">no_t_rev</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.) disable the usage of magnetic symmetry operations
|
||
that consist in a rotation + time reversal.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm315"></a><a name="force_symmorphic"></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; ">force_symmorphic</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.) force the symmetry group to be symmorphic by disabling
|
||
symmetry operations having an associated fractionary translation
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm318"></a><a name="use_all_frac"></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; ">use_all_frac</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.) do not discard symmetry operations with an
|
||
associated fractionary translation that does not send the
|
||
real-space FFT grid into itself. These operations are
|
||
incompatible with real-space symmetrization but not with the
|
||
new G-space symmetrization. BEWARE: do not use for phonons
|
||
and for hybrid functionals! Both still use symmetrization
|
||
in real space.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm321"></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;"> Available options are:
|
||
</pre>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'smearing'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
gaussian smearing for metals;
|
||
see variables <a href="#smearing">smearing</a> and <a href="#degauss">degauss</a>
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'tetrahedra'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
Tetrahedron method, Bloechl's version:
|
||
P.E. Bloechl, <a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.49.16223">PRB 49, 16223 (1994)</a>
|
||
Requires uniform grid of k-points, to be
|
||
automatically generated (see card <a href="#K_POINTS">K_POINTS</a>).
|
||
Well suited for calculation of DOS,
|
||
less so (because not variational) for
|
||
force/optimization/dynamics calculations.
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'tetrahedra_lin'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
Original linear tetrahedron method.
|
||
To be used only as a reference;
|
||
the optimized tetrahedron method is more efficient.
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'tetrahedra_opt'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
Optimized tetrahedron method:
|
||
see M. Kawamura, <a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.89.094515">PRB 89, 094515 (2014)</a>.
|
||
Can be used for phonon calculations as well.
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'fixed'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
for insulators with a gap
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'from_input'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
The occupation are read from input file,
|
||
card <a href="#OCCUPATIONS">OCCUPATIONS</a>. Option valid only for a
|
||
single k-point, requires <a href="#nbnd">nbnd</a> to be set
|
||
in input. Occupations should be consistent
|
||
with the value of <a href="#tot_charge">tot_charge</a>.
|
||
</pre></dd>
|
||
</dl>
|
||
</blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm338"></a><a name="one_atom_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; ">one_atom_occupations</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 flag is used for isolated atoms (<a href="#nat">nat</a>=1) together with
|
||
<a href="#occupations">occupations</a>='from_input'. If it is .TRUE., the wavefunctions
|
||
are ordered as the atomic starting wavefunctions, independently
|
||
from their eigenvalue. The occupations indicate which atomic
|
||
states are filled.
|
||
|
||
The order of the states is written inside the UPF pseudopotential file.
|
||
In the scalar relativistic case:
|
||
S -> l=0, m=0
|
||
P -> l=1, z, x, y
|
||
D -> l=2, r^2-3z^2, xz, yz, xy, x^2-y^2
|
||
|
||
In the noncollinear magnetic case (with or without spin-orbit),
|
||
each group of states is doubled. For instance:
|
||
P -> l=1, z, x, y for spin up, l=1, z, x, y for spin down.
|
||
Up and down is relative to the direction of the starting
|
||
magnetization.
|
||
|
||
In the case with spin-orbit and time-reversal
|
||
(<a href="#starting_magnetization">starting_magnetization</a>=0.0) the atomic wavefunctions are
|
||
radial functions multiplied by spin-angle functions.
|
||
For instance:
|
||
P -> l=1, j=1/2, m_j=-1/2,1/2. l=1, j=3/2,
|
||
m_j=-3/2, -1/2, 1/2, 3/2.
|
||
|
||
In the magnetic case with spin-orbit the atomic wavefunctions
|
||
can be forced to be spin-angle functions by setting
|
||
<a href="#starting_spin_angle">starting_spin_angle</a> to .TRUE..
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm345"></a><a name="starting_spin_angle"></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; ">starting_spin_angle</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;">
|
||
In the spin-orbit case when <a href="#domag">domag</a>=.TRUE., by default,
|
||
the starting wavefunctions are initialized as in scalar
|
||
relativistic noncollinear case without spin-orbit.
|
||
|
||
By setting <a href="#starting_spin_angle">starting_spin_angle</a>=.TRUE. this behaviour can
|
||
be changed and the initial wavefunctions are radial
|
||
functions multiplied by spin-angle functions.
|
||
|
||
When <a href="#domag">domag</a>=.FALSE. the initial wavefunctions are always
|
||
radial functions multiplied by spin-angle functions
|
||
independently from this flag.
|
||
|
||
When <a href="#lspinorb">lspinorb</a> is .FALSE. this flag is not used.
|
||
</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="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;">
|
||
value of the gaussian spreading (Ry) for brillouin-zone
|
||
integration in metals.
|
||
</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="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 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; "> 'gaussian'
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote>
|
||
<pre style="margin-bottom: -1em;">
|
||
Available options are:
|
||
</pre>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'gaussian'</span>, <span class="flag">'gauss'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
ordinary Gaussian spreading (Default)
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'methfessel-paxton'</span>, <span class="flag">'m-p'</span>, <span class="flag">'mp'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
Methfessel-Paxton first-order spreading
|
||
(see <a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.40.3616">PRB 40, 3616 (1989)</a>).
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'marzari-vanderbilt'</span>, <span class="flag">'cold'</span>, <span class="flag">'m-v'</span>, <span class="flag">'mv'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
Marzari-Vanderbilt cold smearing
|
||
(see <a href="https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.82.3296">PRL 82, 3296 (1999)</a>)
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'fermi-dirac'</span>, <span class="flag">'f-d'</span>, <span class="flag">'fd'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
smearing with Fermi-Dirac function
|
||
</pre></dd>
|
||
</dl>
|
||
</blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm365"></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)
|
||
|
||
nspin = 4 : spin-polarized calculation, noncollinear
|
||
(magnetization in generic direction)
|
||
DO NOT specify <a href="#nspin">nspin</a> in this case;
|
||
specify <a href="#noncolin">noncolin</a>=.TRUE. instead
|
||
</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="noncolin"></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; ">noncolin</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. the program will perform a noncollinear calculation.
|
||
</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="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="idm376"></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="idm379"></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),
|
||
<a href="http://dx.doi.org/10.1016/0022-3697(94)00228-2">doi:10.1016/0022-3697(94)00228-2</a>
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm383"></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!
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm386"></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
|
||
<a href="#input_dft">input_dft</a>='PBE0', the default value is 0.25, while for <a href="#input_dft">input_dft</a>='B3LYP'
|
||
the <a href="#exx_fraction">exx_fraction</a> default value is 0.20.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm392"></a><a name="screening_parameter"></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; ">screening_parameter</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; "> 0.106
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
screening_parameter for HSE like hybrid functionals.
|
||
For more information, see:
|
||
J. Chem. Phys. 118, 8207 (2003), <a href="http://dx.doi.org/10.1063/1.1564060">doi:10.1063/1.1564060</a>
|
||
J. Chem. Phys. 124, 219906 (2006), <a href="http://dx.doi.org/10.1063/1.2204597">doi:10.1063/1.2204597</a>
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm397"></a><a name="exxdiv_treatment"></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; ">exxdiv_treatment</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; "> 'gygi-baldereschi'
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote>
|
||
<pre style="margin-bottom: -1em;">
|
||
Specific for EXX. It selects the kind of approach to be used
|
||
for treating the Coulomb potential divergencies at small q vectors.
|
||
</pre>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'gygi-baldereschi'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> appropriate for cubic and quasi-cubic supercells
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'vcut_spherical'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> appropriate for cubic and quasi-cubic supercells
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'vcut_ws'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> appropriate for strongly anisotropic supercells, see also <a href="#ecutvcut">ecutvcut</a>.
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'none'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> sets Coulomb potential at G,q=0 to 0.0 (required for GAU-PBE)
|
||
</pre></dd>
|
||
</dl>
|
||
</blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm406"></a><a name="x_gamma_extrapolation"></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; ">x_gamma_extrapolation</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;">
|
||
Specific for EXX. If .true., extrapolate the G=0 term of the
|
||
potential (see README in examples/EXX_example for more)
|
||
Set this to .false. for GAU-PBE.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm409"></a><a name="ecutvcut"></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; ">ecutvcut</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 Ry
|
||
</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="#exxdiv_treatment">exxdiv_treatment</a></td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
Reciprocal space cutoff for correcting Coulomb potential
|
||
divergencies at small q vectors.
|
||
</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="idm414"></a><a name="nqx1"></a>nqx1, <a name="idm415"></a><a name="nqx2"></a>nqx2, <a name="idm416"></a><a name="nqx3"></a>nqx3</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 q (k1-k2) sampling of
|
||
the Fock operator (EXX). Can be smaller than
|
||
the number of k-points.
|
||
|
||
Currently this defaults to the size of the k-point mesh used.
|
||
In QE =< 5.0.2 it defaulted to nqx1=nqx2=nqx3=1.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm418"></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 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; ">
|
||
DFT+U (formerly known as LDA+U) currently works only for
|
||
a few selected elements. Modify <tt>Modules/set_hubbard_l.f90</tt> and
|
||
<tt>PW/src/tabd.f90</tt> if you plan to use DFT+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;">
|
||
Specify <a href="#lda_plus_u">lda_plus_u</a> = .TRUE. to enable DFT+U calculations
|
||
See: 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>.
|
||
You must specify, for each species with a U term, the value of
|
||
U and (optionally) alpha, J of the Hubbard model (all in eV):
|
||
see <a href="#lda_plus_u_kind">lda_plus_u_kind</a>, <a href="#Hubbard_U">Hubbard_U</a>, <a href="#Hubbard_alpha">Hubbard_alpha</a>, <a href="#Hubbard_J">Hubbard_J</a>
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm432"></a><a name="lda_plus_u_kind"></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_kind</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 the type of DFT+U calculation:
|
||
|
||
0 simplified version of Cococcioni and de Gironcoli,
|
||
<a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.71.035105">PRB 71, 035105 (2005)</a>, using <a href="#Hubbard_U">Hubbard_U</a>
|
||
|
||
1 rotationally invariant scheme of Liechtenstein et al.,
|
||
using <a href="#Hubbard_U">Hubbard_U</a> and <a href="#Hubbard_J">Hubbard_J</a>
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm439"></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 align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
Hubbard_U(i): U parameter (eV) for species i, DFT+U calculation
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm442"></a><a name="Hubbard_J0"></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_J0(i), i=1,ntype</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 align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
Hubbard_J0(i): J0 parameter (eV) for species i, DFT+U+J calculation,
|
||
see <a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.84.115108">PRB 84, 115108 (2011)</a> for details.
|
||
</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="Hubbard_alpha"></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_alpha(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 align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
Hubbard_alpha(i) is the perturbation (on atom i, in eV)
|
||
used to compute U with the linear-response method of
|
||
Cococcioni and de Gironcoli, <a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.71.035105">PRB 71, 035105 (2005)</a>
|
||
(only for <a href="#lda_plus_u_kind">lda_plus_u_kind</a>=0)
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm451"></a><a name="Hubbard_beta"></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_beta(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 align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
Hubbard_beta(i) is the perturbation (on atom i, in eV)
|
||
used to compute J0 with the linear-response method of
|
||
Cococcioni and de Gironcoli, <a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.71.035105">PRB 71, 035105 (2005)</a>
|
||
(only for <a href="#lda_plus_u_kind">lda_plus_u_kind</a>=0). See also
|
||
<a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.84.115108">PRB 84, 115108 (2011)</a>.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm457"></a><a name="Hubbard_J"></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_J(i,ityp), (i,ityp) = (1,1) ... (3,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 align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
Hubbard_J(i,ityp): J parameters (eV) for species ityp,
|
||
used in DFT+U calculations (only for <a href="#lda_plus_u_kind">lda_plus_u_kind</a>=1)
|
||
For p orbitals: J = Hubbard_J(1,ityp);
|
||
For d orbitals: J = Hubbard_J(1,ityp), B = Hubbard_J(2,ityp);
|
||
For f orbitals: J = Hubbard_J(1,ityp), E2 = Hubbard_J(2,ityp),
|
||
E3= Hubbard_J(3,ityp).
|
||
If B or E2 or E3 are not specified or set to 0 they will be
|
||
calculated from J using atomic ratios.
|
||
</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="starting_ns_eigenvalue"></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; ">starting_ns_eigenvalue(m,ispin,ityp), (m,ispin,ityp) = (1,1,1) ... (2*lmax+1,nspin or npol,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; "> -1.d0 that means NOT SET
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
In the first iteration of an DFT+U run it overwrites
|
||
the m-th eigenvalue of the ns occupation matrix for the
|
||
ispin component of atomic species ityp.
|
||
For the noncolin case the ispin index runs up to npol.
|
||
The value lmax is given by the maximum angular momentum
|
||
number to which the Hubbard U is applied.
|
||
Leave unchanged eigenvalues that are not set.
|
||
This is useful to suggest the desired orbital occupations
|
||
when the default choice takes another path.
|
||
</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="U_projection_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 align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">U_projection_type</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; "> 'atomic'
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote>
|
||
<pre style="margin-bottom: -1em;">
|
||
Only active when <a href="#lda_plus_U">lda_plus_U</a> is .true., specifies the type
|
||
of projector on localized orbital to be used in the DFT+U
|
||
scheme.
|
||
|
||
Currently available choices:
|
||
</pre>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'atomic'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> use atomic wfc's (as they are) to build the projector
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'ortho-atomic'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> use Lowdin orthogonalized atomic wfc's
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'norm-atomic'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
Lowdin normalization of atomic wfc. Keep in mind:
|
||
atomic wfc are not orthogonalized in this case.
|
||
This is a "quick and dirty" trick to be used when
|
||
atomic wfc from the pseudopotential are not
|
||
normalized (and thus produce occupation whose
|
||
value exceeds unity). If orthogonalized wfc are
|
||
not needed always try <b>'atomic'</b> first.
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'file'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
use the information from file "prefix".atwfc that must
|
||
have been generated previously, for instance by pmw.x
|
||
(see PP/src/poormanwannier.f90 for details).
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'pseudo'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
use the pseudopotential projectors. The charge density
|
||
outside the atomic core radii is excluded.
|
||
N.B.: for atoms with +U, a pseudopotential with the
|
||
all-electron atomic wavefunctions is required (i.e.,
|
||
as generated by ld1.x with lsave_wfc flag).
|
||
</pre></dd>
|
||
</dl>
|
||
<pre style="margin-bottom: -1em;">
|
||
NB: forces and stress currently implemented only for the
|
||
'atomic' and 'pseudo' choice.
|
||
</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="edir"></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; ">edir</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;">
|
||
The direction of the electric field or dipole correction is
|
||
parallel to the bg(:,edir) reciprocal lattice vector, so the
|
||
potential is constant in planes defined by FFT grid points;
|
||
<a href="#edir">edir</a> = 1, 2 or 3. Used only if <a href="#tefield">tefield</a> is .TRUE.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm480"></a><a name="emaxpos"></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; ">emaxpos</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; "> 0.5D0
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
Position of the maximum of the saw-like potential along crystal
|
||
axis <a href="#edir">edir</a>, within the unit cell (see below), 0 < emaxpos < 1
|
||
Used only if <a href="#tefield">tefield</a> is .TRUE.
|
||
</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="eopreg"></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; ">eopreg</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;">
|
||
Zone in the unit cell where the saw-like potential decreases.
|
||
( see below, 0 < eopreg < 1 ). Used only if <a href="#tefield">tefield</a> is .TRUE.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm489"></a><a name="eamp"></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; ">eamp</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; "> 0.001 a.u.
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
Amplitude of the electric field, in ***Hartree*** a.u.;
|
||
1 a.u. = 51.4220632*10^10 V/m. Used only if <a href="#tefield">tefield</a>==.TRUE.
|
||
The saw-like potential increases with slope <a href="#eamp">eamp</a> in the
|
||
region from (<a href="#emaxpos">emaxpos</a>+<a href="#eopreg">eopreg</a>-1) to (<a href="#emaxpos">emaxpos</a>), then decreases
|
||
to 0 until (<a href="#emaxpos">emaxpos</a>+<a href="#eopreg">eopreg</a>), in units of the crystal
|
||
vector <a href="#edir">edir</a>. Important: the change of slope of this
|
||
potential must be located in the empty region, or else
|
||
unphysical forces will result.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm500"></a><a name="angle1"></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; ">angle1(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 align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
The angle expressed in degrees between the initial
|
||
magnetization and the z-axis. For noncollinear calculations
|
||
only; index i runs over the atom types.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm502"></a><a name="angle2"></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; ">angle2(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 align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
The angle expressed in degrees between the projection
|
||
of the initial magnetization on x-y plane and the x-axis.
|
||
For noncollinear calculations only.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm504"></a><a name="lforcet"></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; ">lforcet</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;">
|
||
When starting a non collinear calculation using an existing density
|
||
file from a collinear lsda calculation assumes previous density points in
|
||
z direction and rotates is in the direction described by <a href="#angle1">angle1</a> and
|
||
<a href="#angle2">angle2</a> variables for atomic type 1
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm508"></a><a name="constrained_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; ">constrained_magnetization</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 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="#lambda">lambda</a>, <a href="#fixed_magnetization">fixed_magnetization</a>
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote>
|
||
<pre style="margin-bottom: -1em;">
|
||
Used to perform constrained calculations in magnetic systems.
|
||
Currently available choices:
|
||
</pre>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'none'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
no constraint
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'total'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
total magnetization is constrained by
|
||
adding a penalty functional to the total energy:
|
||
|
||
LAMBDA * SUM_{i} ( magnetization(i) - fixed_magnetization(i) )**2
|
||
|
||
where the sum over i runs over the three components of
|
||
the magnetization. Lambda is a real number (see below).
|
||
Noncolinear case only. Use <a href="#tot_magnetization">tot_magnetization</a> for LSDA
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'atomic'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
atomic magnetization are constrained to the defined
|
||
starting magnetization adding a penalty:
|
||
|
||
LAMBDA * SUM_{i,itype} ( magnetic_moment(i,itype) - mcons(i,itype) )**2
|
||
|
||
where i runs over the cartesian components (or just z
|
||
in the collinear case) and itype over the types (1-ntype).
|
||
mcons(:,:) array is defined from starting_magnetization,
|
||
(and angle1, angle2 in the non-collinear case). lambda is
|
||
a real number
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'total direction'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
the angle theta of the total magnetization
|
||
with the z axis (theta = fixed_magnetization(3))
|
||
is constrained:
|
||
|
||
LAMBDA * ( arccos(magnetization(3)/mag_tot) - theta )**2
|
||
|
||
where mag_tot is the modulus of the total magnetization.
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'atomic direction'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
not all the components of the atomic
|
||
magnetic moment are constrained but only the cosine
|
||
of angle1, and the penalty functional is:
|
||
|
||
LAMBDA * SUM_{itype} ( mag_mom(3,itype)/mag_mom_tot - cos(angle1(ityp)) )**2
|
||
</pre></dd>
|
||
</dl>
|
||
<pre style="margin-bottom: -1em;">
|
||
N.B.: symmetrization may prevent to reach the desired orientation
|
||
of the magnetization. Try not to start with very highly symmetric
|
||
configurations or use the nosym flag (only as a last remedy)
|
||
</pre>
|
||
</blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm520"></a><a name="fixed_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 width="20%" style="white-space: nowrap; text-align: left; vertical-align: top; background: #ffff99; padding: 2 2 2 10; ">fixed_magnetization(i), i=1,3</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="#constrained_magnetization">constrained_magnetization</a></td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
total magnetization vector (x,y,z components) to be kept
|
||
fixed when <a href="#constrained_magnetization">constrained_magnetization</a>=='total'
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm525"></a><a name="lambda"></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</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 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="#constrained_magnetization">constrained_magnetization</a></td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
parameter used for constrained_magnetization calculations
|
||
N.B.: if the scf calculation does not converge, try to reduce lambda
|
||
to obtain convergence, then restart the run with a larger lambda
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm529"></a><a name="report"></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; ">report</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;">
|
||
Number of iterations after which the program
|
||
writes all the atomic magnetic moments.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm532"></a><a name="lspinorb"></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; ">lspinorb</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;">
|
||
if .TRUE. the noncollinear code can use a pseudopotential with
|
||
spin-orbit.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm534"></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 or a cluster in a 3D supercell).
|
||
|
||
Currently available choices:
|
||
</pre>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'none'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
(default): regular periodic calculation w/o any correction.
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'makov-payne'</span>, <span class="flag">'m-p'</span>, <span class="flag">'mp'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
the Makov-Payne correction to the
|
||
total energy is computed. An estimate of the vacuum
|
||
level is also calculated so that eigenvalues can be
|
||
properly aligned. ONLY FOR CUBIC SYSTEMS (<a href="#ibrav">ibrav</a>=1,2,3).
|
||
Theory: G.Makov, and M.C.Payne,
|
||
"Periodic boundary conditions in ab initio
|
||
calculations" , <a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.51.4014">PRB 51, 4014 (1995)</a>.
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'martyna-tuckerman'</span>, <span class="flag">'m-t'</span>, <span class="flag">'mt'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
Martyna-Tuckerman correction
|
||
to both total energy and scf potential. Adapted from:
|
||
G.J. Martyna, and M.E. Tuckerman,
|
||
"A reciprocal space based method for treating long
|
||
range interactions in ab-initio and force-field-based
|
||
calculation in clusters", J. Chem. Phys. 110, 2810 (1999),
|
||
<a href="http://dx.doi.org/10.1063/1.477923">doi:10.1063/1.477923</a>.
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'esm'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
Effective Screening Medium Method.
|
||
For polarized or charged slab calculation, embeds
|
||
the simulation cell within an effective semi-
|
||
infinite medium in the perpendicular direction
|
||
(along z). Embedding regions can be vacuum or
|
||
semi-infinite metal electrodes (use <a href="#esm_bc">esm_bc</a> to
|
||
choose boundary conditions). If between two
|
||
electrodes, an optional electric field
|
||
('esm_efield') may be applied. Method described in
|
||
M. Otani and O. Sugino, "First-principles calculations
|
||
of charged surfaces and interfaces: A plane-wave
|
||
nonrepeated slab approach", <a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.73.115407">PRB 73, 115407 (2006)</a>.
|
||
|
||
NB:
|
||
- Two dimensional (xy plane) average charge density
|
||
and electrostatic potentials are printed out to
|
||
'prefix.esm1'.
|
||
|
||
- Requires cell with a_3 lattice vector along z,
|
||
normal to the xy plane, with the slab centered
|
||
around z=0. Also requires symmetry checking to be
|
||
disabled along z, either by setting <a href="#nosym">nosym</a> = .TRUE.
|
||
or by very slight displacement (i.e., 5e-4 a.u.)
|
||
of the slab along z.
|
||
|
||
- Components of the total stress; sigma_xy, sigma_yz,
|
||
sigma_zz, sigma_zy, and sigma_zx are meaningless
|
||
because ESM stress routines calculate only
|
||
components of stress; sigma_xx, sigma_xy, sigma_yx,
|
||
and sigma_yy.
|
||
|
||
- In case of calculation='vc-relax', use
|
||
cell_dofree='2Dxy' or other parameters so that
|
||
c-vector along z-axis should not be moved.
|
||
|
||
See <a href="#esm_bc">esm_bc</a>, <a href="#esm_efield">esm_efield</a>, <a href="#esm_w">esm_w</a>, <a href="#esm_nfit">esm_nfit</a>.
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'2D'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
Truncation of the Coulomb interaction in the z direction
|
||
for structures periodic in the x-y plane. Total energy,
|
||
forces and stresses are computed in a two-dimensional framework.
|
||
Linear-response calculations () done on top of a self-consistent
|
||
calculation with this flag will automatically be performed in
|
||
the 2D framework as well. Please refer to:
|
||
Sohier, T., Calandra, M., & Mauri, F. (2017), Density functional
|
||
perturbation theory for gated two-dimensional heterostructures:
|
||
Theoretical developments and application to flexural phonons in graphene.
|
||
Physical Review B, 96(7), 75448. <a href="https://doi.org/10.1103/PhysRevB.96.075448">https://doi.org/10.1103/PhysRevB.96.075448</a>
|
||
NB:
|
||
- The length of the unit-cell along the z direction should
|
||
be larger than twice the thickness of the 2D material
|
||
(including electrons). A reasonable estimate for a
|
||
layer's thickness could be the interlayer distance in the
|
||
corresponding layered bulk material. Otherwise,
|
||
the atomic thickness + 10 bohr should be a safe estimate.
|
||
There is also a lower limit of 20 bohr imposed by the cutoff
|
||
radius used to read pseudopotentials (see read_pseudo.f90 in Modules).
|
||
|
||
- As for ESM above, only in-plane stresses make sense and one
|
||
should use cell_dofree='2Dxy' in a vc-relax calculation.
|
||
</pre></dd>
|
||
</dl>
|
||
</blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm554"></a><a name="esm_bc"></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; ">esm_bc</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; "> 'pbc'
|
||
</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="#assume_isolated">assume_isolated</a></td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote>
|
||
<pre style="margin-bottom: -1em;">
|
||
If <a href="#assume_isolated">assume_isolated</a> = 'esm', determines the boundary
|
||
conditions used for either side of the slab.
|
||
|
||
Currently available choices:
|
||
</pre>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'pbc'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> (default): regular periodic calculation (no ESM).
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'bc1'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> Vacuum-slab-vacuum (open boundary conditions).
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'bc2'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
Metal-slab-metal (dual electrode configuration).
|
||
See also <a href="#esm_efield">esm_efield</a>.
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'bc3'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> Vacuum-slab-metal
|
||
</pre></dd>
|
||
</dl>
|
||
</blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm565"></a><a name="esm_w"></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; ">esm_w</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="#assume_isolated">assume_isolated</a></td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
If <a href="#assume_isolated">assume_isolated</a> = 'esm', determines the position offset
|
||
[in a.u.] of the start of the effective screening region,
|
||
measured relative to the cell edge. (ESM region begins at
|
||
z = +/- [L_z/2 + esm_w] ).
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm570"></a><a name="esm_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; ">esm_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 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="#assume_isolated">assume_isolated</a></td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
If <a href="#assume_isolated">assume_isolated</a> = 'esm' and <a href="#esm_bc">esm_bc</a> = 'bc2', gives the
|
||
magnitude of the electric field [Ry/a.u.] to be applied
|
||
between semi-infinite ESM electrodes.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm576"></a><a name="esm_nfit"></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; ">esm_nfit</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; "> 4
|
||
</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="#assume_isolated">assume_isolated</a></td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
If <a href="#assume_isolated">assume_isolated</a> = 'esm', gives the number of z-grid points
|
||
for the polynomial fit along the cell edge.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm581"></a><a name="fcp_mu"></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; ">fcp_mu</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="#lfcpopt">lfcpopt</a></td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
If <a href="#lfcpopt">lfcpopt</a> = .TRUE., gives the target Fermi energy [Ry]. One can start
|
||
with appropriate total charge of the system by giving 'tot_charge'.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm586"></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 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="#london_s6">london_s6</a>, <a href="#london_rcut">london_rcut</a>, <a href="#london_c6">london_c6</a>, <a href="#london_rvdw">london_rvdw</a>, <a href="#dftd3_version">dftd3_version</a>, <a href="#dftd3_threebody">dftd3_threebody</a>, <a href="#ts_vdw_econv_thr">ts_vdw_econv_thr</a>, <a href="#ts_vdw_isolated">ts_vdw_isolated</a>, <a href="#xdm_a1">xdm_a1</a>, <a href="#xdm_a2">xdm_a2</a>
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote>
|
||
<pre style="margin-bottom: -1em;">
|
||
Type of Van der Waals correction. Allowed values:
|
||
</pre>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'grimme-d2'</span>, <span class="flag">'Grimme-D2'</span>, <span class="flag">'DFT-D'</span>, <span class="flag">'dft-d'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
Semiempirical Grimme's DFT-D2. Optional variables:
|
||
<a href="#london_s6">london_s6</a>, <a href="#london_rcut">london_rcut</a>, <a href="#london_c6">london_c6</a>, <a href="#london_rvdw">london_rvdw</a>
|
||
S. Grimme, J. Comp. Chem. 27, 1787 (2006), <a href="http://dx.doi.org/10.1002/jcc.20495">doi:10.1002/jcc.20495</a>
|
||
V. Barone et al., J. Comp. Chem. 30, 934 (2009), <a href="http://dx.doi.org/10.1002/jcc.21112">doi:10.1002/jcc.21112</a>
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'grimme-d3'</span>, <span class="flag">'Grimme-D3'</span>, <span class="flag">'DFT-D3'</span>, <span class="flag">'dft-d3'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
Semiempirical Grimme's DFT-D3. Optional variables:
|
||
<a href="#dftd3_version">dftd3_version</a>, <a href="#dftd3_threebody">dftd3_threebody</a>
|
||
S. Grimme et al, J. Chem. Phys 132, 154104 (2010)
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'TS'</span>, <span class="flag">'ts'</span>, <span class="flag">'ts-vdw'</span>, <span class="flag">'ts-vdW'</span>, <span class="flag">'tkatchenko-scheffler'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
Tkatchenko-Scheffler dispersion corrections with first-principle derived
|
||
C6 coefficients.
|
||
Optional variables: <a href="#ts_vdw_econv_thr">ts_vdw_econv_thr</a>, <a href="#ts_vdw_isolated">ts_vdw_isolated</a>
|
||
See A. Tkatchenko and M. Scheffler, <a href="https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.102.073005">PRL 102, 073005 (2009)</a>.
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'XDM'</span>, <span class="flag">'xdm'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
Exchange-hole dipole-moment model. Optional variables: <a href="#xdm_a1">xdm_a1</a>, <a href="#xdm_a2">xdm_a2</a>
|
||
A. D. Becke et al., J. Chem. Phys. 127, 154108 (2007), <a href="http://dx.doi.org/10.1063/1.2795701">doi:10.1063/1.2795701</a>
|
||
A. Otero de la Roza et al., J. Chem. Phys. 136, 174109 (2012),
|
||
<a href="http://dx.doi.org/10.1063/1.4705760">doi:10.1063/1.4705760</a>
|
||
</pre></dd>
|
||
</dl>
|
||
<pre style="margin-bottom: -1em;"> Note that non-local functionals (eg vdw-DF) are NOT specified here but in <a href="#input_dft">input_dft</a>
|
||
</pre>
|
||
</blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm612"></a><a name="london"></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</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>Status:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; ">
|
||
OBSOLESCENT, same as <a href="#vdw_corr">vdw_corr</a>='DFT-D'
|
||
</td>
|
||
</tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm616"></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="idm619"></a><a name="london_c6"></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; ">london_c6(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; "> standard Grimme-D2 values
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
atomic C6 coefficient of each atom type
|
||
|
||
( if not specified default values from S. Grimme, J. Comp. Chem. 27, 1787 (2006),
|
||
<a href="http://dx.doi.org/10.1002/jcc.20495">doi:10.1002/jcc.20495</a> are used; see file Modules/mm_dispersion.f90 )
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm623"></a><a name="london_rvdw"></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; ">london_rvdw(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; "> standard Grimme-D2 values
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
atomic vdw radii of each atom type
|
||
|
||
( if not specified default values from S. Grimme, J. Comp. Chem. 27, 1787 (2006),
|
||
<a href="http://dx.doi.org/10.1002/jcc.20495">doi:10.1002/jcc.20495</a> are used; see file Modules/mm_dispersion.f90 )
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm627"></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="idm630"></a><a name="dftd3_version"></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; ">dftd3_version</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;">
|
||
Version of Grimme implementation of Grimme-D3. Version=3 is Grimme-D3. Version=2
|
||
is the original Grimme-D2 parametrization. NOTE: not all functionals are
|
||
parametrized.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm633"></a><a name="dftd3_threebody"></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; ">dftd3_threebody</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;">
|
||
Turn three-body terms in Grimme-D3 on. If .false. two-body contributions
|
||
only are computed, using two-body parameters of Grimme-D3.
|
||
If dftd3_version=2, three-body contribution is always disabled.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm636"></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="idm639"></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="idm642"></a><a name="xdm"></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; ">xdm</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>Status:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; ">
|
||
OBSOLESCENT, same as <a href="#vdw_corr">vdw_corr</a>='xdm'
|
||
</td>
|
||
</tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm646"></a><a name="xdm_a1"></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; ">xdm_a1</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; "> 0.6836
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
Damping function parameter a1 (adimensional). It is NOT necessary to give
|
||
a value if the functional is one of B86bPBE, PW86PBE, PBE, BLYP. For functionals
|
||
in this list, the coefficients are given in:
|
||
<a href="http://schooner.chem.dal.ca/wiki/XDM">http://schooner.chem.dal.ca/wiki/XDM</a>
|
||
A. Otero de la Roza, E. R. Johnson, J. Chem. Phys. 138, 204109 (2013),
|
||
<a href="http://dx.doi.org/10.1063/1.4705760">doi:10.1063/1.4705760</a>
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm651"></a><a name="xdm_a2"></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; ">xdm_a2</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; "> 1.5045
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
Damping function parameter a2 (angstrom). It is NOT necessary to give
|
||
a value if the functional is one of B86bPBE, PW86PBE, PBE, BLYP. For functionals
|
||
in this list, the coefficients are given in:
|
||
<a href="http://schooner.chem.dal.ca/wiki/XDM">http://schooner.chem.dal.ca/wiki/XDM</a>
|
||
A. Otero de la Roza, E. R. Johnson, J. Chem. Phys. 138, 204109 (2013),
|
||
<a href="http://dx.doi.org/10.1063/1.4705760">doi:10.1063/1.4705760</a>
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm656"></a><a name="space_group"></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; ">space_group</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
|
||
</tr>
|
||
<tr>
|
||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 0
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
The number of the space group of the crystal, as given
|
||
in the International Tables of Crystallography A (ITA).
|
||
This allows to give in input only the inequivalent atomic
|
||
positions. The positions of all the symmetry equivalent atoms
|
||
are calculated by the code. Used only when the atomic positions
|
||
are of type crystal_sg. See also <a href="#uniqueb">uniqueb</a>,
|
||
<a href="#origin_choice">origin_choice</a>, <a href="#rhombohedral">rhombohedral</a>
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm662"></a><a name="uniqueb"></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; ">uniqueb</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;">
|
||
Used only for monoclinic lattices. If .TRUE. the b
|
||
unique ibrav (-12 or -13) are used, and symmetry
|
||
equivalent positions are chosen assuming that the
|
||
two fold axis or the mirror normal is parallel to the
|
||
b axis. If .FALSE. it is parallel to the c axis.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm665"></a><a name="origin_choice"></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; ">origin_choice</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;">
|
||
Used only for space groups that in the ITA allow
|
||
the use of two different origins. origin_choice=1,
|
||
means the first origin, while origin_choice=2 is the
|
||
second origin.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm668"></a><a name="rhombohedral"></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; ">rhombohedral</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;">
|
||
Used only for rhombohedral space groups.
|
||
When .TRUE. the coordinates of the inequivalent atoms are
|
||
given with respect to the rhombohedral axes, when .FALSE.
|
||
the coordinates of the inequivalent atoms are given with
|
||
respect to the hexagonal axes. They are converted internally
|
||
to the rhombohedral axes and <a href="#ibrav">ibrav</a>=5 is used in both cases.
|
||
</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> variables used only if <a href="#gate">gate</a> = .TRUE.
|
||
</b></p>
|
||
<a name="idm675"></a><a name="zgate"></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; ">zgate</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
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
used only if <a href="#gate">gate</a> = .TRUE.
|
||
Specifies the position of the charged plate which represents
|
||
the counter charge in doped systems (<a href="#tot_charge">tot_charge</a> .ne. 0).
|
||
In units of the unit cell length in <i>z</i> direction, <a href="#zgate">zgate</a> in ]0,1[
|
||
Details of the gate potential can be found in
|
||
T. Brumme, M. Calandra, F. Mauri; <a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.89.245406">PRB 89, 245406 (2014)</a>.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm683"></a><a name="relaxz"></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; ">relaxz</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;">
|
||
used only if <a href="#gate">gate</a> = .TRUE.
|
||
Allows the relaxation of the system towards the charged plate.
|
||
Use carefully and utilize either a layer of fixed atoms or a
|
||
potential barrier (<a href="#block">block</a>=.TRUE.) to avoid the atoms moving to
|
||
the position of the plate or the dipole of the dipole
|
||
correction (<a href="#dipfield">dipfield</a>=.TRUE.).
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm689"></a><a name="block"></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; ">block</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;">
|
||
used only if <a href="#gate">gate</a> = .TRUE.
|
||
Adds a potential barrier to the total potential seen by the
|
||
electrons to mimic a dielectric in field effect configuration
|
||
and/or to avoid electrons spilling into the vacuum region for
|
||
electron doping. Potential barrier is from <a href="#block_1">block_1</a> to <a href="#block_2">block_2</a> and
|
||
has a height of block_height.
|
||
If <a href="#dipfield">dipfield</a> = .TRUE. then <a href="#eopreg">eopreg</a> is used for a smooth increase and
|
||
decrease of the potential barrier.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm697"></a><a name="block_1"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||
<tr>
|
||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">block_1</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; "> 0.45
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
used only if <a href="#gate">gate</a> = .TRUE. and <a href="#block">block</a> = .TRUE.
|
||
lower beginning of the potential barrier, in units of the
|
||
unit cell size along <i>z,</i> <a href="#block_1">block_1</a> in ]0,1[
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm704"></a><a name="block_2"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||
<tr>
|
||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">block_2</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; "> 0.55
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
used only if <a href="#gate">gate</a> = .TRUE. and <a href="#block">block</a> = .TRUE.
|
||
upper beginning of the potential barrier, in units of the
|
||
unit cell size along <i>z,</i> <a href="#block_2">block_2</a> in ]0,1[
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm711"></a><a name="block_height"></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; ">block_height</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;">
|
||
used only if <a href="#gate">gate</a> = .TRUE. and <a href="#block">block</a> = .TRUE.
|
||
Height of the potential barrier in Rydberg.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
</td></tr></table>
|
||
</td></tr></tbody></table></td></tr>
|
||
</table>
|
||
<a name="idm716"></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="idm717"></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="idm720"></a><a name="scf_must_converge"></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; ">scf_must_converge</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
||
</tr>
|
||
<tr>
|
||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .TRUE.
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
If .false. do not stop molecular dynamics or ionic relaxation
|
||
when electron_maxstep is reached. Use with care.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm723"></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
|
||
(note that conv_thr is extensive, like the total energy).
|
||
|
||
For non-self-consistent calculations, conv_thr is used
|
||
to set the default value of the threshold (ethr) for
|
||
iterative diagonalizazion: see <a href="#diago_thr_init">diago_thr_init</a>
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm727"></a><a name="adaptive_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; ">adaptive_thr</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. this turns on the use of an adaptive <a href="#conv_thr">conv_thr</a> for
|
||
the inner scf loops when using EXX.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm731"></a><a name="conv_thr_init"></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_init</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
|
||
</tr>
|
||
<tr>
|
||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 1.D-3
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
When <a href="#adaptive_thr">adaptive_thr</a> = .TRUE. this is the convergence threshold
|
||
used for the first scf cycle.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm735"></a><a name="conv_thr_multi"></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_multi</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-1
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
When <a href="#adaptive_thr">adaptive_thr</a> = .TRUE. the convergence threshold for
|
||
each scf cycle is given by:
|
||
max( <a href="#conv_thr">conv_thr</a>, <a href="#conv_thr_multi">conv_thr_multi</a> * dexx )
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm741"></a><a name="mixing_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; ">mixing_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; "> 'plain'
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote>
|
||
<pre style="margin-bottom: -1em;"> Available options are:
|
||
</pre>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'plain'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> charge density Broyden mixing
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'TF'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
as above, with simple Thomas-Fermi screening
|
||
(for highly homogeneous systems)
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'local-TF'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
as above, with local-density-dependent TF screening
|
||
(for highly inhomogeneous systems)
|
||
</pre></dd>
|
||
</dl>
|
||
</blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm748"></a><a name="mixing_beta"></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; ">mixing_beta</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; "> 0.7D0
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
mixing factor for self-consistency
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm751"></a><a name="mixing_ndim"></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; ">mixing_ndim</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; "> 8
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
number of iterations used in mixing scheme.
|
||
If you are tight with memory, you may reduce it to 4 or so.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm754"></a><a name="mixing_fixed_ns"></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; ">mixing_fixed_ns</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;">
|
||
For DFT+U : number of iterations with fixed ns ( ns is the
|
||
atomic density appearing in the Hubbard term ).
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm757"></a><a name="diagonalization"></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; ">diagonalization</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; "> 'david'
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote>
|
||
<pre style="margin-bottom: -1em;"> Available options are:
|
||
</pre>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'david'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
Davidson iterative diagonalization with overlap matrix
|
||
(default). Fast, may in some rare cases fail.
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'cg'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
Conjugate-gradient-like band-by-band diagonalization.
|
||
Slower than 'david' but uses less memory and is
|
||
(a little bit) more robust.
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'cg-serial'</span>, <span class="flag">'david-serial'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
OBSOLETE, use <b>-ndiag 1</b> instead.
|
||
The subspace diagonalization in Davidson is performed
|
||
by a fully distributed-memory parallel algorithm on
|
||
4 or more processors, by default. The allocated memory
|
||
scales down with the number of procs. Procs involved
|
||
in diagonalization can be changed with command-line
|
||
option <b>-ndiag</b> <i>N.</i> On multicore CPUs it is often
|
||
convenient to let just one core per CPU to work
|
||
on linear algebra.
|
||
</pre></dd>
|
||
</dl>
|
||
</blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm767"></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 <tt>"-ndiag XX"</tt> instead
|
||
</td>
|
||
</tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm771"></a><a name="diago_thr_init"></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; ">diago_thr_init</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;">
|
||
Convergence threshold (ethr) for iterative diagonalization
|
||
(the check is on eigenvalue convergence).
|
||
|
||
For scf calculations: default is 1.D-2 if starting from a
|
||
superposition of atomic orbitals; 1.D-5 if starting from a
|
||
charge density. During self consistency the threshold
|
||
is automatically reduced (but never below 1.D-13) when
|
||
approaching convergence.
|
||
|
||
For non-scf calculations: default is (<a href="#conv_thr">conv_thr</a>/N elec)/10.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm774"></a><a name="diago_cg_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; ">diago_cg_maxiter</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;">
|
||
For conjugate gradient diagonalization: max number of iterations
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm776"></a><a name="diago_david_ndim"></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; ">diago_david_ndim</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; "> 4
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
For Davidson diagonalization: dimension of workspace
|
||
(number of wavefunction packets, at least 2 needed).
|
||
A larger value may yield a smaller number of iterations in
|
||
the algorithm but uses more memory and more CPU time in
|
||
subspace diagonalization.
|
||
Try <a href="#diago_david_ndim">diago_david_ndim</a>=2 if you are tight on memory or if
|
||
the time spent in subspace diagonalization (cdiaghg/rdiaghg)
|
||
is significant compared to the time spent in h_psi
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm780"></a><a name="diago_full_acc"></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; ">diago_full_acc</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. all the empty states are diagonalized at the same level
|
||
of accuracy of the occupied ones. Otherwise the empty states are
|
||
diagonalized using a larger threshold (this should not affect
|
||
total energy, forces, and other ground-state properties).
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm783"></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 Ry a.u.;
|
||
1 a.u. = 36.3609*10^10 V/m). Used only if <a href="#lelfield">lelfield</a>==.TRUE.
|
||
and if k-points (<a href="#K_POINTS">K_POINTS</a> card) are not automatic.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm788"></a><a name="efield_cart"></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; ">efield_cart(i), i=1,3</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, 0.D0, 0.D0)
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
Finite electric field (in Ry a.u.=36.3609*10^10 V/m) in
|
||
cartesian axis. Used only if <a href="#lelfield">lelfield</a>==.TRUE. and if
|
||
k-points (<a href="#K_POINTS">K_POINTS</a> card) are automatic.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm793"></a><a name="efield_phase"></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_phase</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;"> Available options are:
|
||
</pre>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'read'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
set the zero of the electronic polarization (with <a href="#lelfield">lelfield</a>==.true..)
|
||
to the result of a previous calculation
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'write'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
write on disk data on electronic polarization to be read in another
|
||
calculation
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'none'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
none of the above points
|
||
</pre></dd>
|
||
</dl>
|
||
</blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm801"></a><a name="startingpot"></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; ">startingpot</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;"> Available options are:
|
||
</pre>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'atomic'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
starting potential from atomic charge superposition
|
||
(default for scf, *relax, *md)
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'file'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
start from existing "charge-density.xml" file in the
|
||
directory specified by variables <a href="#prefix">prefix</a> and <a href="#outdir">outdir</a>
|
||
For nscf and bands calculation this is the default
|
||
and the only sensible possibility.
|
||
</pre></dd>
|
||
</dl>
|
||
</blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm808"></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; "> 'atomic+random'
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote>
|
||
<pre style="margin-bottom: -1em;"> Available options are:
|
||
</pre>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'atomic'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
Start from superposition of atomic orbitals.
|
||
If not enough atomic orbitals are available,
|
||
fill with random numbers the remaining wfcs
|
||
The scf typically starts better with this option,
|
||
but in some high-symmetry cases one can "loose"
|
||
valence states, ending up in the wrong ground state.
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'atomic+random'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
As above, plus a superimposed "randomization"
|
||
of atomic orbitals. Prevents the "loss" of states
|
||
mentioned above.
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'random'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
Start from random wfcs. Slower start of scf but safe.
|
||
It may also reduce memory usage in conjunction with
|
||
<a href="#diagonalization">diagonalization</a>='cg'.
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'file'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
Start from an existing wavefunction file in the
|
||
directory specified by variables <a href="#prefix">prefix</a> and <a href="#outdir">outdir</a>.
|
||
</pre></dd>
|
||
</dl>
|
||
</blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm819"></a><a name="tqr"></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; ">tqr</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., use a real-space algorithm for augmentation
|
||
charges of ultrasoft pseudopotentials and PAWsets.
|
||
Faster but numerically less accurate than the default
|
||
G-space algorithm. Use with care and after testing!
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm822"></a><a name="real_space"></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; ">real_space</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., exploit real-space localization to compute
|
||
matrix elements for nonlocal projectors. Faster and in
|
||
principle better scaling than the default G-space algorithm,
|
||
but numerically less accurate, may lead to some loss of
|
||
translational invariance. Use with care and after testing!
|
||
</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="idm825"></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 <a href="#calculation">calculation</a> == 'relax', 'md', 'vc-relax', or 'vc-md'
|
||
</b></p>
|
||
<a name="idm828"></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 different type of calculation different possibilities are
|
||
allowed and different default values apply:
|
||
|
||
<b>CASE</b> ( <a href="#calculation">calculation</a> == 'relax' )
|
||
</pre>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'bfgs'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
<b>(default)</b> use BFGS quasi-newton algorithm,
|
||
based on the trust radius procedure,
|
||
for structural relaxation
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'damp'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
use damped (quick-min Verlet)
|
||
dynamics for structural relaxation
|
||
Can be used for constrained
|
||
optimisation: see <a href="#CONSTRAINTS">CONSTRAINTS</a> card
|
||
</pre></dd>
|
||
</dl>
|
||
<pre style="margin-bottom: -1em;">
|
||
<b>CASE</b> ( <a href="#calculation">calculation</a> == 'md' )
|
||
</pre>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'verlet'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
<b>(default)</b> use Verlet algorithm to integrate
|
||
Newton's equation. For constrained
|
||
dynamics, see <a href="#CONSTRAINTS">CONSTRAINTS</a> card
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'langevin'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
ion dynamics is over-damped Langevin
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'langevin-smc'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
over-damped Langevin with Smart Monte Carlo:
|
||
see R.J. Rossky, JCP, 69, 4628 (1978), <a href="http://dx.doi.org/10.1063/1.436415">doi:10.1063/1.436415</a>
|
||
</pre></dd>
|
||
</dl>
|
||
<pre style="margin-bottom: -1em;">
|
||
<b>CASE</b> ( <a href="#calculation">calculation</a> == 'vc-relax' )
|
||
</pre>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'bfgs'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
<b>(default)</b> use BFGS quasi-newton algorithm;
|
||
cell_dynamics must be 'bfgs' too
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'damp'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
use damped (Beeman) dynamics for
|
||
structural relaxation
|
||
</pre></dd>
|
||
</dl>
|
||
<pre style="margin-bottom: -1em;">
|
||
<b>CASE</b> ( <a href="#calculation">calculation</a> == 'vc-md' )
|
||
</pre>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'beeman'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
<b>(default)</b> use Beeman algorithm to integrate
|
||
Newton's equation
|
||
</pre></dd>
|
||
</dl>
|
||
</blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm857"></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;"> Available options are:
|
||
</pre>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'default'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
if restarting, use atomic positions read from the
|
||
restart file; in all other cases, use atomic
|
||
positions from standard input.
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'from_input'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
restart the simulation with atomic positions read
|
||
from standard input, even if restarting.
|
||
</pre></dd>
|
||
</dl>
|
||
</blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm863"></a><a name="pot_extrapolation"></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; ">pot_extrapolation</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; "> 'atomic'
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote>
|
||
<pre style="margin-bottom: -1em;">
|
||
Used to extrapolate the potential from preceding ionic steps.
|
||
</pre>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'none'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> no extrapolation
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'atomic'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
extrapolate the potential as if it was a sum of
|
||
atomic-like orbitals
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'first_order'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
extrapolate the potential with first-order
|
||
formula
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'second_order'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
as above, with second order formula
|
||
</pre></dd>
|
||
</dl>
|
||
<pre style="margin-bottom: -1em;">
|
||
Note: 'first_order' and 'second-order' extrapolation make sense
|
||
only for molecular dynamics calculations
|
||
</pre>
|
||
</blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm872"></a><a name="wfc_extrapolation"></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; ">wfc_extrapolation</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 extrapolate the wavefunctions from preceding ionic steps.
|
||
</pre>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'none'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> no extrapolation
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'first_order'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
extrapolate the wave-functions with first-order formula.
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'second_order'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
as above, with second order formula.
|
||
</pre></dd>
|
||
</dl>
|
||
<pre style="margin-bottom: -1em;">
|
||
Note: <b>'first_order'</b> and <b>'second-order'</b> extrapolation make sense
|
||
only for molecular dynamics calculations
|
||
</pre>
|
||
</blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm882"></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>
|
||
<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>
|
||
variables used for molecular dynamics
|
||
</b></p>
|
||
<a name="idm887"></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;"> Available options are:
|
||
</pre>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'rescaling'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
control ionic temperature via velocity rescaling
|
||
(first method) see parameters <a href="#tempw">tempw</a>, <a href="#tolp">tolp</a>, and
|
||
<a href="#nraise">nraise</a> (for VC-MD only). This rescaling method
|
||
is the only one currently implemented in VC-MD
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'rescale-v'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
control ionic temperature via velocity rescaling
|
||
(second method) see parameters <a href="#tempw">tempw</a> and <a href="#nraise">nraise</a>
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'rescale-T'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
control ionic temperature via velocity rescaling
|
||
(third method) see parameter <a href="#delta_t">delta_t</a>
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'reduce-T'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
reduce ionic temperature every <a href="#nraise">nraise</a> steps
|
||
by the (negative) value <a href="#delta_t">delta_t</a>
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'berendsen'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
control ionic temperature using "soft" velocity
|
||
rescaling - see parameters <a href="#tempw">tempw</a> and <a href="#nraise">nraise</a>
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'andersen'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
control ionic temperature using Andersen thermostat
|
||
see parameters <a href="#tempw">tempw</a> and <a href="#nraise">nraise</a>
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'initial'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
initialize ion velocities to temperature <a href="#tempw">tempw</a>
|
||
and leave uncontrolled further on
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'not_controlled'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
(default) ionic temperature is not controlled
|
||
</pre></dd>
|
||
</dl>
|
||
</blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm912"></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;">
|
||
Starting temperature (Kelvin) in MD runs
|
||
target temperature for most thermostats.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm915"></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 for velocity rescaling. Velocities are rescaled if
|
||
the run-averaged and target temperature differ more than tolp.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm918"></a><a name="delta_t"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||
<tr>
|
||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">delta_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; "> 1.D0
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
if <a href="#ion_temperature">ion_temperature</a> == 'rescale-T' :
|
||
at each step the instantaneous temperature is multiplied
|
||
by delta_t; this is done rescaling all the velocities.
|
||
|
||
if <a href="#ion_temperature">ion_temperature</a> == 'reduce-T' :
|
||
every 'nraise' steps the instantaneous temperature is
|
||
reduced by -<a href="#delta_t">delta_t</a> (i.e. <a href="#delta_t">delta_t</a> < 0 is added to T)
|
||
|
||
The instantaneous temperature is calculated at the end of
|
||
every ionic move and BEFORE rescaling. This is the temperature
|
||
reported in the main output.
|
||
|
||
For <a href="#delta_t">delta_t</a> < 0, the actual average rate of heating or cooling
|
||
should be roughly C*delta_t/(nraise*dt) (C=1 for an
|
||
ideal gas, C=0.5 for a harmonic solid, theorem of energy
|
||
equipartition between all quadratic degrees of freedom).
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm926"></a><a name="nraise"></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; ">nraise</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;">
|
||
if <a href="#ion_temperature">ion_temperature</a> == 'reduce-T' :
|
||
every <a href="#nraise">nraise</a> steps the instantaneous temperature is
|
||
reduced by -<a href="#delta_t">delta_t</a> (i.e. <a href="#delta_t">delta_t</a> is added to the temperature)
|
||
|
||
if <a href="#ion_temperature">ion_temperature</a> == 'rescale-v' :
|
||
every <a href="#nraise">nraise</a> steps the average temperature, computed from
|
||
the last <a href="#nraise">nraise</a> steps, is rescaled to <a href="#tempw">tempw</a>
|
||
|
||
if <a href="#ion_temperature">ion_temperature</a> == 'rescaling' and <a href="#calculation">calculation</a> == 'vc-md' :
|
||
every <a href="#nraise">nraise</a> steps the instantaneous temperature
|
||
is rescaled to <a href="#tempw">tempw</a>
|
||
|
||
if <a href="#ion_temperature">ion_temperature</a> == 'berendsen' :
|
||
the "rise time" parameter is given in units of the time step:
|
||
tau = nraise*dt, so dt/tau = 1/nraise
|
||
|
||
if <a href="#ion_temperature">ion_temperature</a> == 'andersen' :
|
||
the "collision frequency" parameter is given as nu=1/tau
|
||
defined above, so nu*dt = 1/nraise
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm943"></a><a name="refold_pos"></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; ">refold_pos</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 applies only in the case of molecular dynamics or
|
||
damped dynamics. If true the ions are refolded at each step into
|
||
the supercell.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
</td></tr></table>
|
||
<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>
|
||
keywords used only in BFGS calculations
|
||
</b></p>
|
||
<a name="idm948"></a><a name="upscale"></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; ">upscale</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;">
|
||
Max reduction factor for <a href="#conv_thr">conv_thr</a> during structural optimization
|
||
<a href="#conv_thr">conv_thr</a> is automatically reduced when the relaxation
|
||
approaches convergence so that forces are still accurate,
|
||
but <a href="#conv_thr">conv_thr</a> will not be reduced to less that <a href="#conv_thr">conv_thr</a> / <a href="#upscale">upscale</a>.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm956"></a><a name="bfgs_ndim"></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; ">bfgs_ndim</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 old forces and displacements vectors used in the
|
||
PULAY mixing of the residual vectors obtained on the basis
|
||
of the inverse hessian matrix given by the BFGS algorithm.
|
||
When <a href="#bfgs_ndim">bfgs_ndim</a> = 1, the standard quasi-Newton BFGS method is
|
||
used.
|
||
(bfgs only)
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm960"></a><a name="trust_radius_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; ">trust_radius_max</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; "> 0.8D0
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
Maximum ionic displacement in the structural relaxation.
|
||
(bfgs only)
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm963"></a><a name="trust_radius_min"></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; ">trust_radius_min</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
|
||
</tr>
|
||
<tr>
|
||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 1.D-3
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
Minimum ionic displacement in the structural relaxation
|
||
BFGS is reset when <a href="#trust_radius">trust_radius</a> < <a href="#trust_radius_min">trust_radius_min</a>.
|
||
(bfgs only)
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm968"></a><a name="trust_radius_ini"></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; ">trust_radius_ini</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; "> 0.5D0
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
Initial ionic displacement in the structural relaxation.
|
||
(bfgs only)
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm971"></a><a name="w_1"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||
<tr>
|
||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">w_1</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; "> 0.01D0
|
||
</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="#w_2">w_2</a></td>
|
||
</tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm974"></a><a name="w_2"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||
<tr>
|
||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">w_2</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; "> 0.5D0
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
Parameters used in line search based on the Wolfe conditions.
|
||
(bfgs only)
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
</td></tr></table>
|
||
</td></tr></tbody></table></td></tr>
|
||
</table>
|
||
<a name="idm977"></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 <a href="#calculation">calculation</a> == 'vc-relax' or 'vc-md'
|
||
</b></p>
|
||
<a name="idm980"></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 align="left" valign="top" colspan="2"><blockquote>
|
||
<pre style="margin-bottom: -1em;">
|
||
Specify the type of dynamics for the cell.
|
||
For different type of calculation different possibilities
|
||
are allowed and different default values apply:
|
||
|
||
<b>CASE</b> ( <a href="#calculation">calculation</a> == 'vc-relax' )
|
||
</pre>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'none'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> no dynamics
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'sd'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> steepest descent ( not implemented )
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'damp-pr'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
damped (Beeman) dynamics of the Parrinello-Rahman extended lagrangian
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'damp-w'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
damped (Beeman) dynamics of the new Wentzcovitch extended lagrangian
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'bfgs'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
BFGS quasi-newton algorithm <b>(default)</b>
|
||
<a href="#ion_dynamics">ion_dynamics</a> must be <b>'bfgs'</b> too
|
||
</pre></dd>
|
||
</dl>
|
||
<pre style="margin-bottom: -1em;">
|
||
<b>CASE</b> ( <a href="#calculation">calculation</a> == 'vc-md' )
|
||
</pre>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'none'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> no dynamics
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'pr'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
(Beeman) molecular dynamics of the Parrinello-Rahman extended lagrangian
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'w'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
(Beeman) molecular dynamics of the new Wentzcovitch extended lagrangian
|
||
</pre></dd>
|
||
</dl>
|
||
</blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm999"></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="idm1002"></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="idm1005"></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; "> 2.0 for variable-cell calculations, 1.0 otherwise
|
||
</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="idm1008"></a><a name="press_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; ">press_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; "> 0.5D0 Kbar
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
Convergence threshold on the pressure for variable cell
|
||
relaxation ('vc-relax' : note that the other convergence
|
||
thresholds for ionic relaxation apply as well).
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm1011"></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:
|
||
</pre>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'all'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> all axis and angles are moved
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'x'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> only the x component of axis 1 (v1_x) is moved
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'y'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> only the y component of axis 2 (v2_y) is moved
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'z'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> only the z component of axis 3 (v3_z) is moved
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'xy'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> only v1_x and v2_y are moved
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'xz'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> only v1_x and v3_z are moved
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'yz'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> only v2_y and v3_z are moved
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'xyz'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> only v1_x, v2_y, v3_z are moved
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'shape'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> all axis and angles, keeping the volume fixed
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'volume'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> the volume changes, keeping all angles fixed (i.e. only celldm(1) changes)
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'2Dxy'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> only x and y components are allowed to change
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'2Dshape'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> as above, keeping the area in xy plane fixed
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'epitaxial_ab'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> fix axis 1 and 2 while allowing axis 3 to move
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'epitaxial_ac'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> fix axis 1 and 3 while allowing axis 2 to move
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'epitaxial_bc'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> fix axis 2 and 3 while allowing axis 1 to move
|
||
</pre></dd>
|
||
</dl>
|
||
<pre style="margin-bottom: -1em;">
|
||
BEWARE: if axis are not orthogonal, some of these options do not
|
||
work (symmetry is broken). If you are not happy with them,
|
||
edit subroutine init_dofree in file Modules/cell_base.f90
|
||
</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="idm1031"></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="idm1033"></a><table>
|
||
<tr>
|
||
<td style="white-space:nowrap"> <i><a href="#idm1035">X(1)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm1037">Mass_X(1)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm1039">PseudoPot_X(1)</a></i> </td>
|
||
</tr>
|
||
<tr>
|
||
<td style="white-space:nowrap"> <i><a href="#idm1035">X(2)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm1037">Mass_X(2)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm1039">PseudoPot_X(2)</a></i> </td>
|
||
</tr>
|
||
<tr><td colspan="2"> . . .</td></tr>
|
||
<tr>
|
||
<td style="white-space:nowrap"> <i><a href="#idm1035">X(ntyp)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm1037">Mass_X(ntyp)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm1039">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="idm1035">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="idm1037">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]
|
||
Used only when performing Molecular Dynamics run
|
||
or structural optimization runs using Damped MD.
|
||
Not actually used in all other cases (but stored
|
||
in data files, so phonon calculations will use
|
||
these values unless other values are provided)
|
||
</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="idm1039">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="idm1041"></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> | <span class="flag">crystal_sg</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>ELSE </b><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 | crystal_sg
|
||
} </b><br><div class="syntax">
|
||
<a name="idm1059"></a><table>
|
||
<tr>
|
||
<td style="white-space:nowrap"> <i><a href="#idm1061">X(1)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm1066">x(1)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm1067">y(1)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm1068">z(1)</a></i> </td>
|
||
<td> { </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm1073">if_pos(1)(1)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm1074">if_pos(2)(1)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm1075">if_pos(3)(1)</a></i> </td>
|
||
<td> } </td>
|
||
</tr>
|
||
<tr>
|
||
<td style="white-space:nowrap"> <i><a href="#idm1061">X(2)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm1066">x(2)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm1067">y(2)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm1068">z(2)</a></i> </td>
|
||
<td> { </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm1073">if_pos(1)(2)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm1074">if_pos(2)(2)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm1075">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="#idm1061">X(nat)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm1066">x(nat)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm1067">y(nat)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm1068">z(nat)</a></i> </td>
|
||
<td> { </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm1073">if_pos(1)(nat)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm1074">if_pos(2)(nat)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm1075">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="idm1042"></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> | <span class="flag">crystal_sg</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) alat
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote>
|
||
<pre style="margin-bottom: -1em;">
|
||
Units for ATOMIC_POSITIONS:
|
||
</pre>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">alat</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
atomic positions are in cartesian coordinates, in
|
||
units of the lattice parameter (either celldm(1)
|
||
or A). If no option is specified, 'alat' is assumed;
|
||
not specifying units is DEPRECATED and will no
|
||
longer be allowed in the future
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">bohr</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
atomic positions are in cartesian coordinate,
|
||
in atomic units (i.e. Bohr radii)
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">angstrom</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
atomic positions are in cartesian coordinates, in Angstrom
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">crystal</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
atomic positions are in crystal coordinates, i.e.
|
||
in relative coordinates of the primitive lattice
|
||
vectors as defined either in card <a href="#CELL_PARAMETERS">CELL_PARAMETERS</a>
|
||
or via the ibrav + celldm / a,b,c... variables
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">crystal_sg</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
atomic positions are in crystal coordinates, i.e.
|
||
in relative coordinates of the primitive lattice.
|
||
This option differs from the previous one because
|
||
in this case only the symmetry inequivalent atoms
|
||
are given. The variable <a href="#space_group">space_group</a> must indicate
|
||
the space group number used to find the symmetry
|
||
equivalent atoms. The other variables that control
|
||
this option are uniqueb, origin_choice, and
|
||
rhombohedral.
|
||
</pre></dd>
|
||
</dl>
|
||
</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="idm1061">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 <a href="#ATOMIC_SPECIES">ATOMIC_SPECIES</a>
|
||
</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="idm1066">x</a></a>, <a name="y"><a name="idm1067">y</a></a>, <a name="z"><a name="idm1068">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
|
||
|
||
NOTE: each atomic coordinate can also be specified as a simple algebraic expression.
|
||
To be interpreted correctly expression must NOT contain any blank
|
||
space and must NOT start with a "+" sign. The available expressions are:
|
||
|
||
+ (plus), - (minus), / (division), * (multiplication), ^ (power)
|
||
|
||
All numerical constants included are considered as double-precision numbers;
|
||
i.e. 1/2 is 0.5, not zero. Other functions, such as sin, sqrt or exp are
|
||
not available, although sqrt can be replaced with ^(1/2).
|
||
|
||
Example:
|
||
C 1/3 1/2*3^(-1/2) 0
|
||
|
||
is equivalent to
|
||
|
||
C 0.333333 0.288675 0.000000
|
||
|
||
Please note that this feature is NOT supported by XCrysDen (which will
|
||
display a wrong structure, or nothing at all).
|
||
|
||
When atomic positions are of type crystal_sg coordinates can be given
|
||
in the following four forms (Wyckoff positions):
|
||
C 1a
|
||
C 8g x
|
||
C 24m x y
|
||
C 48n x y z
|
||
The first form must be used when the Wyckoff letter determines uniquely
|
||
all three coordinates, forms 2,3,4 when the Wyckoff letter and 1,2,3
|
||
coordinates respectively are needed.
|
||
|
||
The forms:
|
||
C 8g x x x
|
||
C 24m x x y
|
||
are not allowed, but
|
||
C x x x
|
||
C x x y
|
||
C x y z
|
||
are correct.
|
||
</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="idm1073">if_pos(1)</a></a>, <a name="if_pos(2)"><a name="idm1074">if_pos(2)</a></a>, <a name="if_pos(3)"><a name="idm1075">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.
|
||
|
||
With crystal_sg atomic coordinates the constraints are copied in all equivalent
|
||
atoms.
|
||
</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="idm1076"></a><a name="K_POINTS"></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">K_POINTS</span> { <span class="flag">tpiba</span> | <span class="flag">automatic</span> | <span class="flag">crystal</span> | <span class="flag">gamma</span> | <span class="flag">tpiba_b</span> | <span class="flag">crystal_b</span> | <span class="flag">tpiba_c</span> | <span class="flag">crystal_c</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>tpiba OR crystal OR tpiba_b OR crystal_b OR tpiba_c OR crystal_c</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;">K_POINTS tpiba | crystal | tpiba_b | crystal_b | tpiba_c | crystal_c </b><br><div class="syntax">
|
||
<i><a href="#idm1095">nks</a></i> <br><a name="idm1097"></a><table>
|
||
<tr>
|
||
<td style="white-space:nowrap"> <i><a href="#idm1100">xk_x(1)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm1101">xk_y(1)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm1102">xk_z(1)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm1103">wk(1)</a></i> </td>
|
||
</tr>
|
||
<tr>
|
||
<td style="white-space:nowrap"> <i><a href="#idm1100">xk_x(2)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm1101">xk_y(2)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm1102">xk_z(2)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm1103">wk(2)</a></i> </td>
|
||
</tr>
|
||
<tr><td colspan="2"> . . .</td></tr>
|
||
<tr>
|
||
<td style="white-space:nowrap"> <i><a href="#idm1100">xk_x(nks)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm1101">xk_y(nks)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm1102">xk_z(nks)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm1103">wk(nks)</a></i> </td>
|
||
</tr>
|
||
</table>
|
||
</div>
|
||
</blockquote>
|
||
</td></tr></table></blockquote>
|
||
<b>ELSEIF </b><tt><em>automatic</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;">K_POINTS automatic</b><br><div class="syntax">
|
||
<i><a href="#idm1109">nk1</a></i> <i><a href="#idm1110">nk2</a></i> <i><a href="#idm1111">nk3</a></i> <i><a href="#idm1114">sk1</a></i> <i><a href="#idm1115">sk2</a></i> <i><a href="#idm1116">sk3</a></i> <br>
|
||
</div>
|
||
</blockquote>
|
||
</td></tr></table></blockquote>
|
||
<b>ELSEIF </b><tt><em>gamma</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;">K_POINTS gamma</b><br><div class="syntax"></div>
|
||
</blockquote>
|
||
</td></tr></table></blockquote>
|
||
</td></tr></table></td></tr>
|
||
<tr><td>
|
||
<h3>Description of items:</h3>
|
||
<blockquote>
|
||
<a name="idm1077"></a><a name="kpoint_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">tpiba</span> | <span class="flag">automatic</span> | <span class="flag">crystal</span> | <span class="flag">gamma</span> | <span class="flag">tpiba_b</span> | <span class="flag">crystal_b</span> | <span class="flag">tpiba_c</span> | <span class="flag">crystal_c</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; "> tbipa
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote>
|
||
<pre style="margin-bottom: -1em;">
|
||
K_POINTS options are:
|
||
</pre>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">tpiba</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
read k-points in cartesian coordinates,
|
||
in units of 2 pi/a (default)
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">automatic</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
automatically generated uniform grid of k-points, i.e,
|
||
generates ( nk1, nk2, nk3 ) grid with ( sk1, sk2, sk3 ) offset.
|
||
nk1, nk2, nk3 as in Monkhorst-Pack grids
|
||
k1, k2, k3 must be 0 ( no offset ) or 1 ( grid displaced
|
||
by half a grid step in the corresponding direction )
|
||
BEWARE: only grids having the full symmetry of the crystal
|
||
work with tetrahedra. Some grids with offset may not work.
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">crystal</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
read k-points in crystal coordinates, i.e. in relative
|
||
coordinates of the reciprocal lattice vectors
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">gamma</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
use k = 0 (no need to list k-point specifications after card)
|
||
In this case wavefunctions can be chosen as real,
|
||
and specialized subroutines optimized for calculations
|
||
at the gamma point are used (memory and cpu requirements
|
||
are reduced by approximately one half).
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">tpiba_b</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
Used for band-structure plots.
|
||
k-points are in units of 2 pi/a.
|
||
nks points specify nks-1 lines in reciprocal space.
|
||
Every couple of points identifies the initial and
|
||
final point of a line. pw.x generates N intermediate
|
||
points of the line where N is the weight of the first point.
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">crystal_b</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
As tpiba_b, but k-points are in crystal coordinates.
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">tpiba_c</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
Used for band-structure contour plots.
|
||
k-points are in units of 2 <i>pi/a.</i> nks must be 3.
|
||
3 k-points k_0, k_1, and k_2 specify a rectangle
|
||
in reciprocal space of vertices k_0, k_1, k_2,
|
||
k_1 + k_2 - k_0: k_0 + \alpha (k_1-k_0)+
|
||
\beta (k_2-k_0) with 0 <\alpha,\beta < 1.
|
||
The code produces a uniform mesh n1 x n2
|
||
k points in this rectangle. n1 and n2 are
|
||
the weights of k_1 and k_2. The weight of k_0
|
||
is not used.
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">crystal_c</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
As tpiba_c, but k-points are in crystal coordinates.
|
||
</pre></dd>
|
||
</dl>
|
||
</blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm1095"></a><a name="nks"></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; ">nks</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 supplied special k-points.
|
||
</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="xk_x"><a name="idm1100">xk_x</a></a>, <a name="xk_y"><a name="idm1101">xk_y</a></a>, <a name="xk_z"><a name="idm1102">xk_z</a></a>, <a name="wk"><a name="idm1103">wk</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;">
|
||
Special k-points (xk_x/y/z) in the irreducible Brillouin Zone
|
||
(IBZ) of the lattice (with all symmetries) and weights (wk)
|
||
See the literature for lists of special points and
|
||
the corresponding weights.
|
||
|
||
If the symmetry is lower than the full symmetry
|
||
of the lattice, additional points with appropriate
|
||
weights are generated. Notice that such procedure
|
||
assumes that ONLY k-points in the IBZ are provided in input
|
||
|
||
In a non-scf calculation, weights do not affect the results.
|
||
If you just need eigenvalues and eigenvectors (for instance,
|
||
for a band-structure plot), weights can be set to any value
|
||
(for instance all equal to 1).
|
||
</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="idm1109"></a><a name="nk1"></a>nk1, <a name="idm1110"></a><a name="nk2"></a>nk2, <a name="idm1111"></a><a name="nk3"></a>nk3</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 parameters specify the k-point grid
|
||
(nk1 x nk2 x nk3) as in Monkhorst-Pack grids.
|
||
</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="idm1114"></a><a name="sk1"></a>sk1, <a name="idm1115"></a><a name="sk2"></a>sk2, <a name="idm1116"></a><a name="sk3"></a>sk3</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;">
|
||
The grid offsets; sk1, sk2, sk3 must be
|
||
0 ( no offset ) or 1 ( grid displaced by
|
||
half a grid step in the corresponding 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="idm1120"></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">alat</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 <a href="#ibrav">ibrav</a> == 0 is specified, ignored otherwise !
|
||
</b></p>
|
||
<h3>Syntax:</h3>
|
||
<blockquote>
|
||
<b style="white-space: nowrap;">CELL_PARAMETERS { alat | bohr | angstrom
|
||
} </b><br><div class="syntax">
|
||
<a name="idm1132"></a><table>
|
||
<tr>
|
||
<td align="right" style="white-space:nowrap"></td>
|
||
<td> <i><a href="#idm1136">v1(1)</a></i> </td>
|
||
<td> <i><a href="#idm1136">v1(2)</a></i> </td>
|
||
<td> <i><a href="#idm1136">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="#idm1137">v2(1)</a></i> </td>
|
||
<td> <i><a href="#idm1137">v2(2)</a></i> </td>
|
||
<td> <i><a href="#idm1137">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="#idm1138">v3(1)</a></i> </td>
|
||
<td> <i><a href="#idm1138">v3(2)</a></i> </td>
|
||
<td> <i><a href="#idm1138">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="idm1121"></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">alat</span> | <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;">
|
||
Unit for lattice vectors; options are:
|
||
|
||
<b>'bohr'</b> / <b>'angstrom':</b>
|
||
lattice vectors in bohr-radii / angstrom.
|
||
In this case the lattice parameter alat = sqrt(v1*v1).
|
||
|
||
<b>'alat'</b> / nothing specified:
|
||
lattice vectors in units of the lattice parameter (either
|
||
<a href="#celldm">celldm</a>(1) or <a href="#A">A</a>). Not specifying units is DEPRECATED
|
||
and will not be allowed in the future.
|
||
|
||
If neither unit nor lattice parameter are 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="idm1136">v1</a></a>, <a name="v2"><a name="idm1137">v2</a></a>, <a name="v3"><a name="idm1138">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 (in cartesian axis):
|
||
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="idm1139"></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
|
||
(only if <a href="#ion_dynamics">ion_dynamics</a>=='damp' or 'verlet', variable-cell excepted)
|
||
</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="#idm1145">nconstr</a></i> { <i><a href="#idm1148">constr_tol</a></i> } <br><a name="idm1150"></a><table>
|
||
<tr>
|
||
<td style="white-space:nowrap"> <i><a href="#idm1152">constr_type(1)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm1163">constr(1)(1)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm1164">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="#idm1188">constr_target(1)</a></i> </td>
|
||
<td> } </td>
|
||
</tr>
|
||
<tr>
|
||
<td style="white-space:nowrap"> <i><a href="#idm1152">constr_type(2)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm1163">constr(1)(2)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm1164">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="#idm1188">constr_target(2)</a></i> </td>
|
||
<td> } </td>
|
||
</tr>
|
||
<tr><td colspan="2"> . . .</td></tr>
|
||
<tr>
|
||
<td style="white-space:nowrap"> <i><a href="#idm1152">constr_type(nconstr)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm1163">constr(1)(nconstr)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm1164">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="#idm1188">constr_target(nconstr)</a></i> </td>
|
||
<td> } </td>
|
||
</tr>
|
||
</table>
|
||
</div>
|
||
</blockquote>
|
||
</td></tr>
|
||
<tr><td>
|
||
<h3>Description of items:</h3>
|
||
<blockquote>
|
||
<a name="idm1145"></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="idm1148"></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="idm1152">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 constraint :
|
||
</pre>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'type_coord'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
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).
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'atom_coord'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
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).
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'distance'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
constraint on interatomic distance
|
||
(two atom indexes must be specified).
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'planar_angle'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
constraint on planar angle
|
||
(three atom indexes must be specified).
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'torsional_angle'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
constraint on torsional angle
|
||
(four atom indexes must be specified).
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'bennett_proj'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
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.
|
||
G. Roma, J.P. Crocombette: J. Nucl. Mater. 403, 32 (2010),
|
||
<a href="http://dx.doi.org/10.1016/j.jnucmat.2010.06.001">doi:10.1016/j.jnucmat.2010.06.001</a>
|
||
</pre></dd>
|
||
</dl>
|
||
</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="idm1163">constr(1)</a></a>, <a name="constr(2)"><a name="idm1164">constr(2)</a></a>, <a name="constr(3)"><a name="idm1166">constr(3)</a></a>, <a name="constr(4)"><a name="idm1167">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:
|
||
|
||
<b>'type_coord'</b> :
|
||
<i>constr(1)</i> is the first index of the atomic type involved
|
||
<i>constr(2)</i> is the second index of the atomic type involved
|
||
<i>constr(3)</i> is the cut-off radius for estimating the coordination
|
||
<i>constr(4)</i> is a smoothing parameter
|
||
|
||
<b>'atom_coord'</b> :
|
||
<i>constr(1)</i> is the atom index of the atom with constrained coordination
|
||
<i>constr(2)</i> is the index of the atomic type involved in the coordination
|
||
<i>constr(3)</i> is the cut-off radius for estimating the coordination
|
||
<i>constr(4)</i> is a smoothing parameter
|
||
|
||
<b>'distance'</b> :
|
||
atoms indices object of the constraint, as they appear in
|
||
the <a href="#ATOMIC_POSITIONS">ATOMIC_POSITIONS</a> card
|
||
|
||
<b>'planar_angle',</b> <b>'torsional_angle'</b> :
|
||
atoms indices object of the constraint, as they appear in the
|
||
<a href="#ATOMIC_POSITIONS">ATOMIC_POSITIONS</a> card (beware the order)
|
||
|
||
<b>'bennett_proj'</b> :
|
||
<i>constr(1)</i> is the index of the atom whose position is constrained.
|
||
<i>constr(2:4)</i> 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="idm1188">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="idm1190"></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 <a href="#occupations">occupations</a> == 'from_input', ignored otherwise !
|
||
</b></p>
|
||
<h3>Syntax:</h3>
|
||
<blockquote>
|
||
<b style="white-space: nowrap;">OCCUPATIONS </b><br><div class="syntax">
|
||
<a name="idm1194"></a><table>
|
||
<tr>
|
||
<td align="right" style="white-space:nowrap"></td>
|
||
<td> <i><a href="#idm1196">f_inp1(1)</a></i> </td>
|
||
<td> <i><a href="#idm1196">f_inp1(2)</a></i> </td>
|
||
<td> . . .</td>
|
||
<td> <i><a href="#idm1196">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="#idm1199">f_inp2(1)</a></i> </td>
|
||
<td> <i><a href="#idm1199">f_inp2(2)</a></i> </td>
|
||
<td> . . .</td>
|
||
<td> <i><a href="#idm1199">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="idm1196">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 ROW).
|
||
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="idm1199">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 ROW)
|
||
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="idm1201"></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>
|
||
<p><pre>
|
||
BEWARE: if the sum of external forces is not zero, the center of mass of
|
||
the system will move
|
||
</pre></p>
|
||
<h3>Syntax:</h3>
|
||
<blockquote>
|
||
<b style="white-space: nowrap;">ATOMIC_FORCES </b><br><div class="syntax">
|
||
<a name="idm1205"></a><table>
|
||
<tr>
|
||
<td style="white-space:nowrap"> <i><a href="#idm1207">X(1)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm1212">fx(1)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm1213">fy(1)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm1214">fz(1)</a></i> </td>
|
||
</tr>
|
||
<tr>
|
||
<td style="white-space:nowrap"> <i><a href="#idm1207">X(2)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm1212">fx(2)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm1213">fy(2)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm1214">fz(2)</a></i> </td>
|
||
</tr>
|
||
<tr><td colspan="2"> . . .</td></tr>
|
||
<tr>
|
||
<td style="white-space:nowrap"> <i><a href="#idm1207">X(nat)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm1212">fx(nat)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm1213">fy(nat)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm1214">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="idm1207">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 <a href="#ATOMIC_SPECIES">ATOMIC_SPECIES</a>
|
||
</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="idm1212">fx</a></a>, <a name="fy"><a name="idm1213">fy</a></a>, <a name="fz"><a name="idm1214">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, Ry/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>
|
||
</td></tr>
|
||
</table>
|
||
<small>
|
||
This file has been created by helpdoc utility on Tue Aug 21 17:08:54 CEST 2018.
|
||
</small>
|
||
</body>
|
||
</html>
|