INPUT_PWCOND.html 38.5 KB
Newer Older
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639
<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
<!-- *** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST *** --><meta http-equiv="Content-Style-Type" CONTENT="text/css">
<style>
	  body {
	  background-color:#ffffff;
	  font:normal 14px/1.8em arial, helvetica, sans-serif;
	  width:900px;
	  text-align:justify;
	  margin: 30 10 10 30;
	  }

	  h1 {
	  font-size:24px;
	  }
	  
	  h2 {
	  font-size:18px;
	  }
	  
	  h3 {
	  font-size:16px;
	  }
	  pre, tt, code {
	  font-size:14px;
	  }	  
	  .syntax, .syntax table {
	  font-size:14px;
	  }
	  span.namelist {
	  color: #214478;
	  }
	  span.card {
	  color: #782167;
	  }
	  span.flag {
	  color: #008000;
	  font-weight: bold;
	  }
	</style>
<title>pwcond.x: input description</title>
</head>
<body>
<a name="__top__"></a><table style="border-width: 0; table-layout: auto; width: 100%; text-align: left; vertical-align: top; background: #00395a;">
<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; ">
<h1 style="margin: 10 10 10 15; text-align: left;"> Input File Description </h1>
<h2 style="margin: 10 10 10 15; text-align: left;"> Program:
	      pwcond.x / PWscf / Quantum Espresso<span style="font-weight: normal;"> (version: svn)</span>
</h2>
</th></tr>
<tr><td style="padding: 10 3 3 3; background: #ffffff; color: #222222; ">
   <blockquote style="margin-bottom: 2em;">
<h3>TABLE OF CONTENTS</h3>
<blockquote>
   
   
   <p><a href="#idm3">INTRODUCTION</a></p>
   <p><a href="#idm4">&amp;INPUTCOND</a></p>
<blockquote>
<a href="#idm5">outdir</a> | <a href="#idm7">prefixt</a> | <a href="#idm9">prefixl</a> | <a href="#idm11">prefixs</a> | <a href="#idm13">prefixr</a> | <a href="#idm15">tran_prefix</a> | <a href="#idm19">max_seconds</a> | <a href="#idm23">recover</a> | <a href="#idm27">band_file</a> | <a href="#idm29">tran_file</a> | <a href="#idm31">save_file</a> | <a href="#idm33">fil_loc</a> | <a href="#idm35">lwrite_cond</a> | <a href="#idm37">loop_ek</a> | <a href="#idm39">lread_cond</a> | <a href="#idm41">lwrite_loc</a> | <a href="#idm43">lread_loc</a> | <a href="#idm45">ikind</a> | <a href="#idm47">iofspin</a> | <a href="#idm49">tk_plot</a> | <a href="#idm51">llocal</a> | <a href="#idm53">bdl</a> | <a href="#idm55">bds</a> | <a href="#idm57">bdr</a> | <a href="#idm59">nz1</a> | <a href="#idm61">energy0</a> | <a href="#idm63">denergy</a> | <a href="#idm65">nenergy</a> | <a href="#idm67">start_e</a> | <a href="#idm71">last_e</a> | <a href="#idm75">start_k</a> | <a href="#idm79">last_k</a> | <a href="#idm83">ecut2d</a> | <a href="#idm85">ewind</a> | <a href="#idm87">epsproj</a> | <a href="#idm89">orbj_in</a> | <a href="#idm91">orbj_fin</a>
</blockquote>
   <p><a href="#idm93">K_and_Energy_Points</a></p>
<blockquote>
<a href="#idm96">nkpts</a> | <a href="#idm101">kx</a> | <a href="#idm102">ky</a> | <a href="#idm103">weight</a> | <a href="#idm106">nenergy</a>
</blockquote>
</blockquote>
</blockquote>
   <blockquote>
<a name="idm3"></a><h3>INTRODUCTION</h3>
<blockquote><pre>
This program computes the transmittance of a system and/or its
complex band structure.
It is controlled through the following variables
in the namelist inputcond.

Structure of the input data:
============================

   &amp;INPUTCOND
     ...
   /
   </pre></blockquote>
</blockquote>
   <a name="idm4"></a><a name="INPUTCOND"></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">&amp;</span>INPUTCOND</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="idm5"></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 align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
temporary directory (as in PWscf)
         </pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
      <a name="idm7"></a><a name="prefixt"></a><table width="100%" style="border-color:   #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">prefixt</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;">
prefix for the file (as in PWscf) containing all the
regions (left lead + scatt. reg. + right lead)
         </pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
      <a name="idm9"></a><a name="prefixl"></a><table width="100%" style="border-color:   #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">prefixl</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;">
prefix for the file containing only the        left lead
         </pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
      <a name="idm11"></a><a name="prefixs"></a><table width="100%" style="border-color:   #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">prefixs</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;">
prefix for the file containing the scattering region
         </pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
      <a name="idm13"></a><a name="prefixr"></a><table width="100%" style="border-color:   #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">prefixr</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;">
prefix for the file containing only the right lead
         </pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
      <a name="idm15"></a><a name="tran_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; ">tran_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; "> 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="#recover">recover</a></td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
if tran_prefix is specified the program will save partial results
of a transmission calculation (ikind .GE. 1) in a specific
directory (outdir/tran_prefix.cond_save)
         </pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
      <a name="idm19"></a><a name="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 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="#tran_prefix">tran_prefix</a></td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
jobs stops after max_seconds elapsed time (wallclock time).
It can be enabled only if tran_prefix is specified.
         </pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
      <a name="idm23"></a><a name="recover"></a><table width="100%" style="border-color:   #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">recover</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="#tran_prefix">tran_prefix</a></td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
restarts a previously interrupted transmission calculation (only if
tran_prefix was specified). It can also be used to gather partial
results from a calculation that was split by using start_e,last_e
and/or start_k,last_k (see corresponding keywords).
         </pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
      <a name="idm27"></a><a name="band_file"></a><table width="100%" style="border-color:   #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">band_file</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 on which the complex bands are saved
         </pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
      <a name="idm29"></a><a name="tran_file"></a><table width="100%" style="border-color:   #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">tran_file</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 where the transmission is written
         </pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
      <a name="idm31"></a><a name="save_file"></a><table width="100%" style="border-color:   #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">save_file</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 where the data necessary for PWCOND are written
so that no prefix files of PW are longer needed
         </pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
      <a name="idm33"></a><a name="fil_loc"></a><table width="100%" style="border-color:   #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">fil_loc</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 on/from which the 2D eigenvalue problem data are
saved/read
         </pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
      <a name="idm35"></a><a name="lwrite_cond"></a><table width="100%" style="border-color:   #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">lwrite_cond</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 .t. save the data necessary for PWCOND in save_file
         </pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
      <a name="idm37"></a><a name="loop_ek"></a><table width="100%" style="border-color:   #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">loop_ek</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 .t. the energy loop is outside the k-point loop
         </pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
      <a name="idm39"></a><a name="lread_cond"></a><table width="100%" style="border-color:   #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">lread_cond</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 .t. read the data necessary for PWCOND from save_file
         </pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
      <a name="idm41"></a><a name="lwrite_loc"></a><table width="100%" style="border-color:   #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">lwrite_loc</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 .t. save 2D eigenvalue problem result in fil_loc
         </pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
      <a name="idm43"></a><a name="lread_loc"></a><table width="100%" style="border-color:   #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">lread_loc</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 .t. read 2D eigenvalue problem result from fil_loc
         </pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
      <a name="idm45"></a><a name="ikind"></a><table width="100%" style="border-color:   #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">ikind</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 kind of conductance calculation:

ikind=0  - just complex band structure (CBS) calculation

ikind=1  - conductance calculation with identical
           left and right leads

ikind=2  - conductance calculation with different
           left and right leads
         </pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
      <a name="idm47"></a><a name="iofspin"></a><table width="100%" style="border-color:   #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">iofspin</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;">
spin index for which the calculations are performed
         </pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
      <a name="idm49"></a><a name="tk_plot"></a><table width="100%" style="border-color:   #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">tk_plot</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;">
if &gt; 0, plot T(kx,ky) at each energy in the region [tk_plot x full BZ]
         </pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
      <a name="idm51"></a><a name="llocal"></a><table width="100%" style="border-color:   #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">llocal</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 .t. calculations are done with only local part of PP
         </pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
      <a name="idm53"></a><a name="bdl"></a><table width="100%" style="border-color:   #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">bdl</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;">
right boundary of the left lead (left one is supposed to be at 0)
(in units of lattice parameter "alat" defined in the scf run)
         </pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
      <a name="idm55"></a><a name="bds"></a><table width="100%" style="border-color:   #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">bds</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;">
right boundary of the scatt. reg. (left one is at 0 if prefixs
is used and = bdl if prefixt is used)
(in units of lattice parameter "alat" defined in the scf run)
         </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="bdr"></a><table width="100%" style="border-color:   #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">bdr</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;">
right boundary of the right lead (left one is at 0 if prefixr
is used and = bds if prefixt is used)
(in units of lattice parameter "alat" defined in the scf run)
         </pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
      <a name="idm59"></a><a name="nz1"></a><table width="100%" style="border-color:   #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">nz1</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 number of subslabs in the slab (to calculate integrals)
         </pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
      <a name="idm61"></a><a name="energy0"></a><table width="100%" style="border-color:   #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">energy0</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;">
initial energy
         </pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
      <a name="idm63"></a><a name="denergy"></a><table width="100%" style="border-color:   #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">denergy</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;">
energy step (if denergy=0.0 the energy is read from the list)
         </pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
      <a name="idm65"></a><a name="nenergy"></a><table width="100%" style="border-color:   #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">nenergy</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 energies

WARNING: the energy in input file is given in eV taken from Ef,
         and denergy should be negative
         </pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
      <a name="idm67"></a><a name="start_e"></a><table width="100%" style="border-color:   #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">start_e</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 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="#last_e">last_e</a></td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
if start_e &gt; 1, the scattering problem is solved only for those
energies with index between start_e and last_e in the energy list.

NOTE: start_e &lt;= last_e and start_e &lt;= nenergy 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="idm71"></a><a name="last_e"></a><table width="100%" style="border-color:   #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">last_e</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; "> nenergy
         </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="#start_e">start_e</a></td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
index of the last energy to be computed. If last_e &gt; nenergy,
then last_e will be automatically set to nenergy.
         </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="start_k"></a><table width="100%" style="border-color:   #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">start_k</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 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="#last_k">last_k</a></td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
if start_k &gt; 1, the scattering problem is solved only for those
k-points with index between start_k and last_k in the k-point list.
In order to recover the full transmission (i.e. integrated over the
full Brillouin Zone) at the end, perform the partial runs specifying
a value for tran_prefix (the restart directory), then put all the
partial transmission files 'transmission_k#_e#' inside a unique
restart directory and run pwcond.x with recover=.TRUE. (without
specifying any value for start_k and last_k).

NOTE: start_k &lt;= last_k must be satisfied and start_k must also
   not be greater than the actual number of k-point in the list
   (if you compute the grid automatically by specifying the grid
   size and shifts, you can use kpoints.x to check that number).
         </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="last_k"></a><table width="100%" style="border-color:   #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">last_k</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; "> nenergy
         </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="#start_k">start_k</a></td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
index of the last k-point to be computed. If last_k is bigger than the
actual number of points in the list, then it will be set to that number.
         </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="ecut2d"></a><table width="100%" style="border-color:   #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">ecut2d</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;">
2-D cutoff
         </pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
      <a name="idm85"></a><a name="ewind"></a><table width="100%" style="border-color:   #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">ewind</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 energy window for reduction of 2D plane wave basis set (in XY)
         </pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
      <a name="idm87"></a><a name="epsproj"></a><table width="100%" style="border-color:   #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">epsproj</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;">
accuracy of 2D basis set reduction
         </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="orbj_in"></a><table width="100%" style="border-color:   #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">orbj_in</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 initial orbital for projecting the transmission
         </pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
      <a name="idm91"></a><a name="orbj_fin"></a><table width="100%" style="border-color:   #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">orbj_fin</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 final orbital for projecting the transmission
         </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="idm93"></a><a name="K_and_Energy_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_and_Energy_Points</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><div class="syntax">
<i><a href="#idm96">nkpts</a></i>  <br><a name="idm98"></a><table>
<tr>
<td style="white-space:nowrap"> <i><a href="#idm101">kx(1)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm102">ky(1)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm103">weight(1)</a></i> </td>
</tr>
<tr>
<td style="white-space:nowrap"> <i><a href="#idm101">kx(2)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm102">ky(2)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm103">weight(2)</a></i> </td>
</tr>
<tr><td colspan="2"> . . .</td></tr>
<tr>
<td style="white-space:nowrap"> <i><a href="#idm101">kx(nkpts)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm102">ky(nkpts)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm103">weight(nkpts)</a></i> </td>
</tr>
</table>
<i><a href="#idm106">nenergy</a></i>  <br>
</div></blockquote>
</td></tr>
<tr><td>
<h3>Description of items:</h3>
<blockquote>
<a name="idm96"></a><a name="nkpts"></a><table width="100%" style="border-color:   #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">nkpts</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 k_\perp 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="kx"><a name="idm101">kx</a></a>, <a name="ky"><a name="idm102">ky</a></a>, <a name="weight"><a name="idm103">weight</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;">
k-point coordinates and weights
                  </pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm106"></a><a name="nenergy"></a><table width="100%" style="border-color:   #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">nenergy</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 energy points
               </pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
</blockquote>
</td></tr>
</tbody></table></td></tr>
</table>
</td></tr>
</table>
<small>
	  This file has been created by helpdoc utility on Fri Jun 22 17:11:54 CEST 2018.
	</small>
</body>
</html>