1%!TEX root=./user_guide.tex 2\chapter{Files} 3 4 5\section{{\tt seedname.win}} 6INPUT. The master input file; contains the specification of the system 7and any parameters for the run. For a description of input parameters, 8see Chapter~\ref{chap:parameters}; for examples, see 9Section~\ref{winfile} and the \wannier\ 10Tutorial. 11 12\subsection{Units} 13 14The following are the dimensional quantities that are 15specified in the master input file: 16 17\begin{itemize} 18\item Direct lattice vectors 19\item Positions (of atomic or projection) centres in real space 20\item Energy windows 21\item Positions of k-points in reciprocal space 22\item Convergence thresholds for the minimisation of $\Omega$ 23%%\item \verb#zona# and \verb#box-size# (see Section~\ref{sec:proj}) 24\item \verb#zona# (see Section~\ref{sec:proj}) 25\item \verb#wannier_plot_cube#: cut-off radius for plotting WF in 26 Gaussian cube format 27\end{itemize} 28 29Notes: 30 31\begin{itemize} 32\item The units (either \verb#ang# 33 (default) or \verb#bohr#) in which the lattice vectors, atomic 34 positions or projection centres are given can be set in the first 35 line of the blocks 36 \verb#unit_cell_cart#, \verb#atoms_cart# and \verb#projections#, 37 respectively, in \verb#seedname.win#. 38\item Energy is always in eV. 39\item Convergence thresholds are always in \AA$^{2}$ 40\item Positions of k-points are always in crystallographic 41 coordinates relative to the reciprocal lattice vectors. 42%%\item \verb#box-size# and \verb#zona# always in Angstrom and 43%% reciprocal Angstrom, respectively 44\item \verb#zona# is always in reciprocal Angstrom (\AA$^{-1}$) 45\item The keyword \verb#length_unit# may be set to \verb#ang# 46 (default) or \verb#bohr#, in order to set the units in which the 47 quantities in the output file {\tt seedname.wout} are written. 48\item \verb#wannier_plot_radius# is in Angstrom 49\end{itemize} 50 51The reciprocal lattice vectors 52$\{\mathbf{B}_{1},\mathbf{B}_{2},\mathbf{B}_{3}\}$ are defined in 53terms 54of the direct lattice vectors 55$\{\mathbf{A}_{1},\mathbf{A}_{2},\mathbf{A}_{3}\}$ by the equation 56 57\begin{equation} 58\mathbf{B}_{1} = \frac{2\pi}{\Omega}\mathbf{A}_{2}\times\mathbf{A}_{3} 59\ \ \ \mathrm{etc.}, 60\end{equation} 61 62where the cell volume is 63$V=\mathbf{A}_{1}\cdot(\mathbf{A}_{2}\times\mathbf{A}_{3})$. 64 65\section{{\tt seedname.mmn}} 66INPUT. Written by the underlying electronic structure code. See 67Chapter~\ref{ch:wann-pp} for details. 68 69\section{{\tt seedname.amn}} 70INPUT. Written by the underlying electronic structure code. See 71Chapter~\ref{ch:wann-pp} for details. 72 73\section{{\tt seedname.dmn}} 74INPUT. Read if \verb#site_symmetry = .true.# (symmetry-adapted mode). 75Written by the underlying electronic structure code. See Chapter~\ref{ch:wann-pp} for details. 76 77\section{{\tt seedname.eig}} 78INPUT. Written by the underlying electronic structure code. See 79Chapter~\ref{ch:wann-pp} for details. 80 81\section{{\tt seedname.nnkp}} \label{sec:old-nnkp} 82OUTPUT. Written by \wannier\ when {\tt postproc\_setup=.TRUE.} (or, 83alternatively, when \wannier\ is run with the {\tt -pp} command-line 84option). See Chapter~\ref{ch:wann-pp} for details. 85 86\section{{\tt seedname.wout}} 87OUTPUT. The master output file. Here we give a description of the main 88features of the output. The verbosity of the output is controlled by 89the input parameter {\tt iprint}. The higher the value, the more 90detail is given in the output file. The default value is 1, which prints 91minimal information. 92 93\subsection{Header} 94 95The header provides some basic information about \wannier, the 96authors, the code version and release, and the execution time 97of the current run. The header looks like the following different 98(the string might slightly change across different versions): 99 100\begin{verbatim} 101 102 +---------------------------------------------------+ 103 | | 104 | WANNIER90 | 105 | | 106 +---------------------------------------------------+ 107 | | 108 | Welcome to the Maximally-Localized | 109 | Generalized Wannier Functions code | 110 | http://www.wannier.org | 111 | | 112 | Wannier90 Developer Group: | 113 | Giovanni Pizzi (EPFL) | 114 | Valerio Vitale (Cambridge) | 115 | David Vanderbilt (Rutgers University) | 116 | Nicola Marzari (EPFL) | 117 | Ivo Souza (Universidad del Pais Vasco) | 118 | Arash A. Mostofi (Imperial College London) | 119 | Jonathan R. Yates (University of Oxford) | 120 | | 121 | For the full list of Wannier90 3.x authors, | 122 | please check the code documentation and the | 123 | README on the GitHub page of the code | 124 | | 125 | | 126 | Please cite | 127 . 128 . 129 | | 130 +---------------------------------------------------+ 131 | Execution started on 18Dec2018 at 18:39:42 | 132 +---------------------------------------------------+ 133 134\end{verbatim} 135 136\subsection{System information} 137 138This part of the output file presents information that \wannier\ has 139read or inferred from the master input file {\tt seedname.win}. This 140includes real and reciprocal lattice vectors, atomic positions, 141k-points, parameters for job control, disentanglement, localisation 142and plotting. 143 144\begin{verbatim} 145 ------ 146 SYSTEM 147 ------ 148 149 Lattice Vectors (Ang) 150 a_1 3.938486 0.000000 0.000000 151 a_2 0.000000 3.938486 0.000000 152 a_3 0.000000 0.000000 3.938486 153 154 Unit Cell Volume: 61.09251 (Ang^3) 155 156 Reciprocal-Space Vectors (Ang^-1) 157 b_1 1.595330 0.000000 0.000000 158 b_2 0.000000 1.595330 0.000000 159 b_3 0.000000 0.000000 1.595330 160 161 *----------------------------------------------------------------------------* 162 | Site Fractional Coordinate Cartesian Coordinate (Ang) | 163 +----------------------------------------------------------------------------+ 164 | Ba 1 0.00000 0.00000 0.00000 | 0.00000 0.00000 0.00000 | 165 | Ti 1 0.50000 0.50000 0.50000 | 1.96924 1.96924 1.96924 | 166 . 167 . 168 *----------------------------------------------------------------------------* 169 170 ------------ 171 K-POINT GRID 172 ------------ 173 174 Grid size = 4 x 4 x 4 Total points = 64 175 176 *---------------------------------- MAIN ------------------------------------* 177 | Number of Wannier Functions : 9 | 178 | Number of input Bloch states : 9 | 179 | Output verbosity (1=low, 5=high) : 1 | 180 | Length Unit : Ang | 181 | Post-processing setup (write *.nnkp) : F | 182 . 183 . 184 *----------------------------------------------------------------------------* 185\end{verbatim} 186 187\subsection{Nearest-neighbour k-points} 188 189This part of the output files provides information on the 190$\mathrm{b}$-vectors and weights chosen to satisfy the condition of 191Eq.~\ref{eq:B1}. 192 193\begin{verbatim} 194 *---------------------------------- K-MESH ----------------------------------* 195 +----------------------------------------------------------------------------+ 196 | Distance to Nearest-Neighbour Shells | 197 | ------------------------------------ | 198 | Shell Distance (Ang^-1) Multiplicity | 199 | ----- ----------------- ------------ | 200 | 1 0.398833 6 | 201 | 2 0.564034 12 | 202 . 203 . 204 +----------------------------------------------------------------------------+ 205 | The b-vectors are chosen automatically | 206 | The following shells are used: 1 | 207 +----------------------------------------------------------------------------+ 208 | Shell # Nearest-Neighbours | 209 | ----- -------------------- | 210 | 1 6 | 211 +----------------------------------------------------------------------------+ 212 | Completeness relation is fully satisfied [Eq. (B1), PRB 56, 12847 (1997)] | 213 +----------------------------------------------------------------------------+ 214\end{verbatim} 215 216\subsection{Disentanglement} 217 218Then (if required) comes the part where $\omi$ is minimised to 219disentangle the optimally-connected subspace of states for the 220localisation procedure in the next step. 221 222First, a summary of the energy windows that are being used is given: 223\begin{verbatim} 224 *------------------------------- DISENTANGLE --------------------------------* 225 +----------------------------------------------------------------------------+ 226 | Energy Windows | 227 | --------------- | 228 | Outer: 2.81739 to 38.00000 (eV) | 229 | Inner: 2.81739 to 13.00000 (eV) | 230 +----------------------------------------------------------------------------+ 231\end{verbatim} 232 233Then, each step of the iterative minimisation of $\omi$ is reported. 234\begin{verbatim} 235 Extraction of optimally-connected subspace 236 ------------------------------------------ 237 +---------------------------------------------------------------------+<-- DIS 238 | Iter Omega_I(i-1) Omega_I(i) Delta (frac.) Time |<-- DIS 239 +---------------------------------------------------------------------+<-- DIS 240 1 3.82493590 3.66268867 4.430E-02 0.36 <-- DIS 241 2 3.66268867 3.66268867 6.911E-15 0.37 <-- DIS 242 . 243 . 244 245 <<< Delta < 1.000E-10 over 3 iterations >>> 246 <<< Disentanglement convergence criteria satisfied >>> 247 248 Final Omega_I 3.66268867 (Ang^2) 249 250 +----------------------------------------------------------------------------+ 251\end{verbatim} 252The first column gives the iteration number. For a description of the 253minimisation procedure and expressions for $\omi^{(i)}$, see the 254original paper~\cite{souza-prb01}. The procedure is considered to be 255converged when the fractional difference between $\omi^{(i)}$ and 256$\omi^{(i-1)}$ is less than {\tt dis\_conv\_tol} over {\tt 257 dis\_conv\_window} iterations. The final column gives a running 258account of the wall time (in seconds) so far. Note that at the end of 259each line of output, there are the characters ``{\tt <-- DIS}''. This 260enables fast searching of the output using, for example, the Unix 261command {\tt grep}: 262 263{\tt my\_shell> grep DIS wannier.wout | less} 264 265\subsection{Wannierisation} 266\label{sec:files-wannierisation} 267 268The next part of the output file provides information on the 269minimisation of $\omt$. At each iteration, the centre and spread of 270each WF is reported. 271 272\begin{verbatim} 273*------------------------------- WANNIERISE ---------------------------------* 274 +--------------------------------------------------------------------+<-- CONV 275 | Iter Delta Spread RMS Gradient Spread (Ang^2) Time |<-- CONV 276 +--------------------------------------------------------------------+<-- CONV 277 278 ------------------------------------------------------------------------------ 279 Initial State 280 WF centre and spread 1 ( 0.000000, 1.969243, 1.969243 ) 1.52435832 281 WF centre and spread 2 ( 0.000000, 1.969243, 1.969243 ) 1.16120620 282 . 283 . 284 0 0.126E+02 0.0000000000 12.6297685260 0.29 <-- CONV 285 O_D= 0.0000000 O_OD= 0.1491718 O_TOT= 12.6297685 <-- SPRD 286 ------------------------------------------------------------------------------ 287 Cycle: 1 288 WF centre and spread 1 ( 0.000000, 1.969243, 1.969243 ) 1.52414024 289 WF centre and spread 2 ( 0.000000, 1.969243, 1.969243 ) 1.16059775 290 . 291 . 292 Sum of centres and spreads ( 11.815458, 11.815458, 11.815458 ) 12.62663472 293 294 1 -0.313E-02 0.0697660962 12.6266347170 0.34 <-- CONV 295 O_D= 0.0000000 O_OD= 0.1460380 O_TOT= 12.6266347 <-- SPRD 296 Delta: O_D= -0.4530841E-18 O_OD= -0.3133809E-02 O_TOT= -0.3133809E-02 <-- DLTA 297 ------------------------------------------------------------------------------ 298 Cycle: 2 299 WF centre and spread 1 ( 0.000000, 1.969243, 1.969243 ) 1.52414866 300 WF centre and spread 2 ( 0.000000, 1.969243, 1.969243 ) 1.16052405 301 . 302 . 303 Sum of centres and spreads ( 11.815458, 11.815458, 11.815458 ) 12.62646411 304 305 2 -0.171E-03 0.0188848262 12.6264641055 0.38 <-- CONV 306 O_D= 0.0000000 O_OD= 0.1458674 O_TOT= 12.6264641 <-- SPRD 307 Delta: O_D= -0.2847260E-18 O_OD= -0.1706115E-03 O_TOT= -0.1706115E-03 <-- DLTA 308 ------------------------------------------------------------------------------ 309 . 310 . 311 ------------------------------------------------------------------------------ 312 Final State 313 WF centre and spread 1 ( 0.000000, 1.969243, 1.969243 ) 1.52416618 314 WF centre and spread 2 ( 0.000000, 1.969243, 1.969243 ) 1.16048545 315 . 316 . 317 Sum of centres and spreads ( 11.815458, 11.815458, 11.815458 ) 12.62645344 318 319 Spreads (Ang^2) Omega I = 12.480596753 320 ================ Omega D = 0.000000000 321 Omega OD = 0.145856689 322 Final Spread (Ang^2) Omega Total = 12.626453441 323 ------------------------------------------------------------------------------ 324\end{verbatim} 325 326It looks quite complicated, but things look more simple if one uses 327{\tt grep}: 328 329{\tt my\_shell> grep CONV wannier.wout} 330 331gives 332 333\begin{verbatim} 334 +--------------------------------------------------------------------+<-- CONV 335 | Iter Delta Spread RMS Gradient Spread (Ang^2) Time |<-- CONV 336 +--------------------------------------------------------------------+<-- CONV 337 0 0.126E+02 0.0000000000 12.6297685260 0.29 <-- CONV 338 1 -0.313E-02 0.0697660962 12.6266347170 0.34 <-- CONV 339 . 340 . 341 50 0.000E+00 0.0000000694 12.6264534413 2.14 <-- CONV 342\end{verbatim} 343 344The first column is the iteration number, the second is the change in 345$\Omega$ from the previous iteration, the third is the root-mean-squared 346gradient of $\Omega$ with respect to variations in the unitary 347matrices $\mathbf{U}^{(\mathbf{k})}$, and the last is the time taken (in 348seconds). Depending on the input parameters used, the procedure either 349runs for {\tt num\_iter} iterations, or a convergence criterion is 350applied on $\Omega$. See Section~\ref{sec:wann_params} for details. 351 352Similarly, the command 353 354{\tt my\_shell> grep SPRD wannier.wout} 355 356gives 357 358\begin{verbatim} 359 O_D= 0.0000000 O_OD= 0.1491718 O_TOT= 12.6297685 <-- SPRD 360 O_D= 0.0000000 O_OD= 0.1460380 O_TOT= 12.6266347 <-- SPRD 361 . 362 . 363 O_D= 0.0000000 O_OD= 0.1458567 O_TOT= 12.6264534 <-- SPRD 364\end{verbatim} 365 366which, for each iteration, reports the value of the diagonal and 367off-diagonal parts of the non-gauge-invariant spread, as well as the 368total spread, respectively. Recall from Section~\ref{sec:method} that 369$\Omega = \omi + \Omega_{\mathrm{D}} + \Omega_{\mathrm{OD}}$. 370 371\subsubsection{Wannierisation with selective localization and constrained centres} 372For full details of the selectively localised Wannier function (SLWF) method, the reader is 373referred to Ref.~\cite{Marianetti}. 374When using the SLWF method, only a few things change in the output file 375and in general the same principles described above will apply. 376In particular, when minimising the spread with respect to the degrees of freedom of only a subset 377of functions, it is not possible to cast the total spread functional $\Omega$ as a sum of a 378gauge-invariant part and a gauge-dependent part. Instead, one has 379$\Omega^{'} = \Omega_{\mathrm{IOD}} + \Omega_{\mathrm{D}}$, where 380$$\Omega^{'} = \sum_{n=1}^{J'<J} \left[\langle r^2 \rangle_n - \overline{\mathbf{r}}_{n}^{2}\right]$$ 381and 382$$\Omega_{\mathrm{IOD}} = \sum_{n=1}^{J'<J} \left[\langle r^2_n \rangle- \sum_{\mathbf{R}} \vert\langle\mathbf{R}n\vert \mathbf{r} \vert n\mathbf{R}\rangle\vert^2 \right].$$ 383The total number of Wannier functions is $J$, whereas $J'$ is the number functions to be selectively localized (so-called \emph{objective WFs}). 384The information on the number of functions which are going to be selectively localized \mbox{({\tt Number of Objective Wannier Functions})} 385is given in the {\tt MAIN} section of the output file: 386\begin{verbatim} 387 *---------------------------------- MAIN ------------------------------------* 388 | Number of Wannier Functions : 4 | 389 | Number of Objective Wannier Functions : 1 | 390 | Number of input Bloch states : 4 | 391\end{verbatim} 392Whether or not the selective localization procedure has been switched on is reported in 393the {\tt WANNIERISE} section as 394\begin{verbatim} 395 | Perform selective localization : T | 396\end{verbatim} 397 398The next part of the output file provides information on the minimisation of the 399modified spread functional: 400\begin{verbatim} 401 *------------------------------- WANNIERISE ---------------------------------* 402 +--------------------------------------------------------------------+<-- CONV 403 | Iter Delta Spread RMS Gradient Spread (Ang^2) Time |<-- CONV 404 +--------------------------------------------------------------------+<-- CONV 405 406 ------------------------------------------------------------------------------ 407 Initial State 408 WF centre and spread 1 ( -0.857524, 0.857524, 0.857524 ) 1.80463310 409 WF centre and spread 2 ( 0.857524, -0.857524, 0.857524 ) 1.80463311 410 WF centre and spread 3 ( 0.857524, 0.857524, -0.857524 ) 1.80463311 411 WF centre and spread 4 ( -0.857524, -0.857524, -0.857524 ) 1.80463311 412 Sum of centres and spreads ( -0.000000, -0.000000, 0.000000 ) 7.21853243 413 414 0 -0.317E+01 0.0000000000 -3.1653368719 0.00 <-- CONV 415 O_D= 0.0000000 O_IOD= -3.1653369 O_TOT= -3.1653369 <-- SPRD 416 ------------------------------------------------------------------------------ 417 Cycle: 1 418 WF centre and spread 1 ( -0.853260, 0.853260, 0.853260 ) 1.70201498 419 WF centre and spread 2 ( 0.857352, -0.857352, 0.862454 ) 1.84658331 420 WF centre and spread 3 ( 0.857352, 0.862454, -0.857352 ) 1.84658331 421 WF centre and spread 4 ( -0.862454, -0.857352, -0.857352 ) 1.84658331 422 Sum of centres and spreads ( -0.001010, 0.001010, 0.001010 ) 7.24176492 423 424 1 -0.884E-01 0.2093698260 -3.2536918930 0.00 <-- CONV 425 O_IOD= -3.2536919 O_D= 0.0000000 O_TOT= -3.2536919 <-- SPRD 426Delta: O_IOD= -0.1245020E+00 O_D= 0.0000000E+00 O_TOT= -0.8835502E-01 <-- DLTA 427 ------------------------------------------------------------------------------ 428 . 429 . 430 ------------------------------------------------------------------------------ 431 Final State 432 WF centre and spread 1 ( -0.890189, 0.890189, 0.890189 ) 1.42375495 433 WF centre and spread 2 ( 0.895973, -0.895973, 0.917426 ) 2.14313664 434 WF centre and spread 3 ( 0.895973, 0.917426, -0.895973 ) 2.14313664 435 WF centre and spread 4 ( -0.917426, -0.895973, -0.895973 ) 2.14313664 436 Sum of centres and spreads ( -0.015669, 0.015669, 0.015669 ) 7.85316486 437 438 Spreads (Ang^2) Omega IOD = 1.423371553 439 ================ Omega D = 0.000383395 440 Omega Rest = 9.276919811 441 Final Spread (Ang^2) Omega Total = 1.423754947 442 ------------------------------------------------------------------------------ 443 444\end{verbatim} 445 446When comparing the output from an SLWF calculation with a standard 447wannierisation (see Sec.~\ref{sec:files-wannierisation}), the only differences 448are in the definition of the spread functional. 449Hence, during the minimization \texttt{O\_OD} is replaced by \texttt{O\_IOD} 450and \texttt{O\_TOT} now reflects the fact that the new total spread 451functional is $\Omega^{'}$. 452The part on the final state has one more item of information: the value of the difference 453between the global spread functional and the new spread functional given by 454\texttt{Omega Rest} 455$$\Omega_{R} = \sum_{n=1}^{J-J'} \left[\langle r^2 \rangle_n - \overline{\mathbf{r}}_{n}^{2} \right]$$ 456 457If adding centre-constraints to the SLWFs, 458you will find the information about the centres of the original projections and 459the desired centres in the {\tt SYSTEM} section 460\begin{verbatim} 461 *----------------------------------------------------------------------------* 462 | Wannier# Original Centres Constrained centres | 463 +----------------------------------------------------------------------------+ 464 | 1 0.25000 0.25000 0.25000 | 0.00000 0.00000 0.00000 | 465 *----------------------------------------------------------------------------* 466\end{verbatim} 467As before one can check that the selective localization with constraints is 468being used by 469looking at the {\tt WANNIERISE} section: 470\begin{verbatim} 471 | Perform selective localization : T | 472 | Use constrains in selective localization : T | 473 | Value of the Lagrange multiplier : 0.100E+01 | 474 *----------------------------------------------------------------------------* 475\end{verbatim} 476which also gives the selected value for the Lagrange multiplier. 477The output file for the minimisation section is modified as follows: 478both {\tt O\_IOD} and {\tt O\_TOT} now take into account 479the factors coming from the new term in the functional due to the constraints, 480which are implemented by adding the following penalty functional to the spread functional, 481$$\lambda_c \sum_{n=1}^{J'} \left(\overline{\mathbf{r}}_n - \mathbf{r}_{0n} \right)^2,$$ 482where $\mathbf{r}_{0n}$ is the desired centre for the $n^{\text{th}}$ Wannier function, 483see Ref.~\cite{Marianetti} for details. 484The layout of the output file at each iteration is unchanged. 485\begin{verbatim} 486 1 -0.884E-01 0.2093698260 -3.2536918930 0.00 <-- CONV 487\end{verbatim} 488 489As regarding the final state, the only addition is the information on the value 490of the penalty functional associated with the constraints ({\tt Penalty func}), 491 which should be zero if the final centres 492of the Wannier functions are at the target centres: 493\begin{verbatim} 494 Final State 495 WF centre and spread 1 ( -1.412902, 1.412902, 1.412902 ) 1.63408756 496 WF centre and spread 2 ( 1.239678, -1.239678, 1.074012 ) 2.74801593 497 WF centre and spread 3 ( 1.239678, 1.074012, -1.239678 ) 2.74801592 498 WF centre and spread 4 ( -1.074012, -1.239678, -1.239678 ) 2.74801592 499 Sum of centres and spreads ( -0.007559, 0.007559, 0.007559 ) 9.87813534 500 501 Spreads (Ang^2) Omega IOD_C = -4.261222001 502 ================ Omega D = 0.000000000 503 Omega Rest = 5.616913337 504 Penalty func = 0.000000000 505 Final Spread (Ang^2) Omega Total_C = -4.261222001 506 ------------------------------------------------------------------------------ 507\end{verbatim} 508 509 510\subsection{Plotting} 511 512After WF have been localised, \wannier\ enters its plotting routines 513(if required). For example, if you have specified an interpolated 514bandstucture: 515 516\begin{verbatim} 517 *---------------------------------------------------------------------------* 518 | PLOTTING | 519 *---------------------------------------------------------------------------* 520 521 Calculating interpolated band-structure 522\end{verbatim} 523 524\subsection{Summary timings} 525 526At the very end of the run, a summary of the time taken for various 527parts of the calculation is given. The level of detail is controlled 528by the {\tt timing\_level} input parameter (set to 1 by default). 529 530\begin{verbatim} 531 *===========================================================================* 532 | TIMING INFORMATION | 533 *===========================================================================* 534 | Tag Ncalls Time (s)| 535 |---------------------------------------------------------------------------| 536 |kmesh: get : 1 0.212| 537 |overlap: read : 1 0.060| 538 |wann: main : 1 1.860| 539 |plot: main : 1 0.168| 540 *---------------------------------------------------------------------------* 541 542 All done: wannier90 exiting 543\end{verbatim} 544 545 546 547\section{{\tt seedname.chk}} 548INPUT/OUTPUT. Information required to restart the calculation or enter the 549plotting phase. If we have used disentanglement this file also contains the 550rectangular matrices $\bf{U}^{{\rm dis}({\bf k})}$. 551 552%\section{{\tt seedname\_um.dat}} 553%INPUT/OUTPUT. Contains $\bf{U}^{({\bf k})}$ and $\bf{M}^{(\bf{k,b})}$ (in the 554%basis of the rotated Bloch states). Required to restart the calculation or enter the 555%plotting phase. 556 557\section{{\tt seedname.r2mn}} 558OUTPUT. 559Written if $\verb#write_r2mn#=\verb#true#$. The matrix elements 560$\langle m|r^2|n\rangle$ (where $m$ and $n$ refer to MLWF) 561 562\section{{\tt seedname\_band.dat}} 563OUTPUT. Written if {\tt bands\_plot=.TRUE.}; The raw data for the 564interpolated band structure. 565 566\section{{\tt seedname\_band.gnu}} 567OUTPUT. Written if {\tt bands\_plot=.TRUE.} and {\tt 568 bands\_plot\_format=gnuplot}; A {\tt gnuplot} script to plot the 569 interpolated band structure. 570 571\section{{\tt seedname\_band.agr}} 572OUTPUT. Written if {\tt bands\_plot=.TRUE.} and {\tt 573 bands\_plot\_format=xmgrace}; A {\tt grace} file to plot the 574 interpolated band structure. 575 576 577\section{{\tt seedname\_band.kpt}} 578OUTPUT. Written if {\tt bands\_plot=.TRUE.}; The k-points used for the 579interpolated band structure, in units of the reciprocal lattice 580vectors. This file can be used to generate a comparison band structure 581from a first-principles code. 582 583\section{{\tt seedname.bxsf}} 584OUTPUT. Written if {\tt fermi\_surface\_plot=.TRUE.}; A Fermi surface plot file 585suitable for plotting with XCrySDen. 586 587\section{{\tt seedname\_w.xsf}} 588OUTPUT. Written if {\tt wannier\_plot=.TRUE.} and {\tt 589 wannier\_plot\_format=xcrysden}. Contains the {\tt 590 w}$^{\mathrm{th}}$ WF in real space in a format suitable for 591 plotting with XCrySDen or VMD, for example. 592 593\section{{\tt seedname\_w.cube}} 594OUTPUT. Written if {\tt wannier\_plot=.TRUE.} and {\tt 595 wannier\_plot\_format=cube}. Contains the {\tt 596 w}$^{\mathrm{th}}$ WF in real space in Gaussian cube format, 597 suitable for plotting in XCrySDen, VMD, gopenmol etc. 598 599\section{{\tt UNKp.s}} 600INPUT. Read if \verb#wannier_plot#=\verb#.TRUE.# and used to plot the 601MLWF. Read if \verb#transport_mode#=\verb#lcr# and \verb#tran_read_ht#=\verb#.FALSE.# 602for use in automated lcr transport calculations. 603 604The periodic part of the Bloch states represented on a regular real 605 space grid, indexed by k-point \verb#p# (from 1 to \verb#num_kpts#) 606 and spin \verb#s# (`1' for `up', `2' for `down'). 607 608 609The name of the wavefunction file is assumed to have the form: 610 611\begin{verbatim} 612 write(wfnname,200) p,spin 613200 format ('UNK',i5.5,'.',i1) 614\end{verbatim} 615 616The first line of each file should contain 5 integers: the number of 617 grid points in each direction (\verb#ngx#, \verb#ngy# and 618 \verb#ngz#), the k-point number \verb#ik# and the total number of 619 bands \verb#num_band# in the file. The full file will be read by \wannier\ as: 620 621\begin{verbatim} 622read(file_unit) ngx,ngy,ngz,ik,nbnd 623do loop_b=1,num_bands 624 read(file_unit) (r_wvfn(nx,loop_b),nx=1,ngx*ngy*ngz) 625end do 626\end{verbatim} 627 628If \verb#spinors#=\verb#true# then \verb#s#=`NC', and the name of the wavefunction file is assumed to have the form: 629\begin{verbatim} 630 write(wfnname,200) p 631200 format ('UNK',i5.5,'.NC') 632\end{verbatim} 633and the file will be read by \wannier\ as: 634\begin{verbatim} 635read(file_unit) ngx,ngy,ngz,ik,nbnd 636do loop_b=1,num_bands 637 read(file_unit) (r_wvfn_nc(nx,loop_b,1),nx=1,ngx*ngy*ngz) ! up-spinor 638 read(file_unit) (r_wvfn_nc(nx,loop_b,2),nx=1,ngx*ngy*ngz) ! down-spinor 639end do 640\end{verbatim} 641 642 643All UNK files can be in formatted or unformatted style, this is controlled 644by the logical keyword \verb#wvfn_formatted#. 645 646 647\section{{\tt seedname\_centres.xyz}} 648 649OUTPUT. Written if {\tt write\_xyz=.TRUE.}; xyz format 650atomic structure file suitable for viewing with your favourite 651visualiser ({\tt jmol}, {\tt gopenmol}, {\tt vmd}, etc.). 652 653\section{{\tt seedname\_hr.dat}} 654 655OUTPUT. Written if {\tt write\_hr=.TRUE.}. The first line gives the date and 656time at which the file was created. 657The second line states the number of Wannier functions {\tt num\_wann}. The third 658line gives the number of Wigner-Seitz grid-points {\tt nrpts}. The next block of 659{\tt nrpts} integers gives the degeneracy of each Wigner-Seitz grid point, with 66015 entries per line. 661Finally, the remaining {\tt num\_wann}$^2 \times$ {\tt nrpts} lines 662each contain, respectively, the components of the vector $\mathbf{R}$ 663in terms of the lattice vectors $\{\mathbf{A}_{i}\}$, the indices $m$ 664and $n$, and the real and imaginary parts of the Hamiltonian matrix element 665$H_{mn}^{(\mathbf{R})}$ in the WF basis, e.g., 666 667\begin{verbatim} 668 Created on 24May2007 at 23:32:09 669 20 670 17 671 4 1 2 1 4 1 1 2 1 4 6 1 1 1 2 672 1 2 673 0 0 -2 1 1 -0.001013 0.000000 674 0 0 -2 2 1 0.000270 0.000000 675 0 0 -2 3 1 -0.000055 0.000000 676 0 0 -2 4 1 0.000093 0.000000 677 0 0 -2 5 1 -0.000055 0.000000 678 . 679 . 680 . 681\end{verbatim} 682 683\section{{\tt seedname\_r.dat}} 684OUTPUT. 685Written if $\verb#write_rmn#=\verb#true#$. The matrix elements 686$\langle m\mathbf{0}|\mathbf{r}|n\mathbf{R}\rangle$ (where $n\mathbf{R}$ refers to MLWF $n$ in unit cell $\mathbf{R}$). The first line gives the date and time at which the file was created. 687The second line states the number of Wannier functions {\tt num\_wann}. 688The third line states the number of $\mathbf{R}$ vectors {\tt nrpts}. 689Similar to the case of the Hamiltonian matrix above, the 690remaining {\tt num\_wann}$^2 \times$ {\tt nrpts} lines 691each contain, respectively, the components of the vector $\mathbf{R}$ 692in terms of the lattice vectors $\{\mathbf{A}_{i}\}$, the indices $m$ 693and $n$, and the real and imaginary parts of the position matrix element 694in the WF basis. 695 696\section{{\tt seedname\_tb.dat}} 697 698OUTPUT. Written if {\tt write\_tb=.TRUE.}. This file is essentially a 699combination of {\tt seedname\_hr.dat} 700and {\tt seedname\_r.dat}, plus lattice vectors. 701The first line gives the date and 702time at which the file was created. 703The second to fourth lines are the lattice vectors in Angstrom unit. 704 705\begin{verbatim} 706 written on 27Jan2020 at 18:08:42 707 -1.8050234585004898 0.0000000000000000 1.8050234585004898 708 0.0000000000000000 1.8050234585004898 1.8050234585004898 709 -1.8050234585004898 1.8050234585004898 0.0000000000000000 710\end{verbatim} 711 712The next part is the same as {\tt seedname\_hr.dat}. 713The fifth line states the number of Wannier functions {\tt num\_wann}. 714The sixth line gives the number of Wigner-Seitz grid-points {\tt nrpts}. 715The next block of {\tt nrpts} integers gives the degeneracy of 716each Wigner-Seitz grid point, with 15 entries per line. 717Then, the next {\tt num\_wann}$^2 \times$ {\tt nrpts} lines 718each contain, respectively, the components of the vector $\mathbf{R}$ 719in terms of the lattice vectors $\{\mathbf{A}_{i}\}$, the indices $m$ 720and $n$, and the real and imaginary parts of the Hamiltonian matrix element 721$H_{mn}^{(\mathbf{R})}$ in the WF basis, e.g., 722 723\begin{verbatim} 724 7 725 93 726 4 6 2 2 2 1 2 2 1 1 2 6 2 2 2 727 6 2 2 4 1 1 1 4 1 1 1 1 2 1 1 728 1 2 2 1 1 2 4 2 1 2 1 1 1 1 2 729 1 1 1 2 1 1 1 1 2 1 2 4 2 1 1 730 2 2 1 1 1 2 1 1 1 1 4 1 1 1 4 731 2 2 6 2 2 2 6 2 1 1 2 2 1 2 2 732 2 6 4 733 734 -3 1 1 735 1 1 0.42351556E-02 -0.95722060E-07 736 2 1 0.69481480E-07 -0.20318638E-06 737 3 1 0.10966508E-06 -0.13983284E-06 738 . 739 . 740 . 741\end{verbatim} 742 743Finally, the last part is the same as {\tt seedname\_r.dat}. 744The {\tt num\_wann}$^2 \times$ {\tt nrpts} lines 745each contain, respectively, the components of the vector $\mathbf{R}$ 746in terms of the lattice vectors $\{\mathbf{A}_{i}\}$, the indices $m$ 747and $n$, and the real and imaginary parts of the position matrix element 748in the WF basis (the float numbers in columns 3 and 4 are the 749real and imaginary parts for $\langle m\mathbf{0}|\mathbf{r}_x|n\mathbf{R}\rangle$, 750columns 5 and 6 for $\langle m\mathbf{0}|\mathbf{r}_y|n\mathbf{R}\rangle$, 751and columns 7 and 8 for $\langle m\mathbf{0}|\mathbf{r}_z|n\mathbf{R}\rangle$), e.g. 752 753\begin{verbatim} 754 -3 1 1 755 1 1 0.32277552E-09 0.21174901E-08 -0.85436987E-09 0.26851510E-08 ... 756 2 1 -0.18881883E-08 0.21786973E-08 0.31123076E-03 0.39228431E-08 ... 757 3 1 0.31123242E-03 -0.35322230E-09 0.70867281E-09 0.10433480E-09 ... 758 . 759 . 760 . 761\end{verbatim} 762 763\section{{\tt seedname.bvec}} 764OUTPUT. 765Written if $\verb#write_bvec#=\verb#true#$. This file contains 766the matrix elements of bvector and their weights. 767The first line gives the date and time at which the file was created. 768The second line states the number of k-points and 769the total number of neighbours for each k-point {\tt nntot}. 770Then all the other lines contain the b-vector (x,y,z) coordinate and weigths 771for each k-points and each of its neighbours. 772 773\section{{\tt seedname\_wsvec.dat}} 774OUTPUT. 775Written if $\verb#write_hr#=\verb#true#$ or $\verb#write_rmn#=\verb#true#$ or $\verb#write_tb#=\verb#true#$. The first line gives the date and 776time at which the file was created and the value of {\tt use\_ws\_distance}. 777For each pair of Wannier functions (identified by the components of the vector $\mathbf{R}$ separating their unit cells and their indices) it gives: (i) the number of lattice vectors of the periodic supercell $\mathbf{T}$ that bring the Wannier function in $\mathbf{R}$ back in the Wigner-Seitz cell centred on the other Wannier function and (ii) the set of superlattice vectors $\mathbf{T}$ to make this transformation. 778These superlattice vectors $\mathbf{T}$ should be added to the $\mathbf{R}$ vector to obtain the correct centre of the Wannier function that underlies a given matrix element (e.g. the Hamiltonian matrix elements in {\tt seedname\_hr.dat}) in order to correctly interpolate in reciprocal space. 779 780\begin{verbatim} 781## written on 20Sep2016 at 18:12:37 with use_ws_distance=.true. 782 0 0 0 1 1 783 1 784 0 0 0 785 0 0 0 1 2 786 1 787 0 0 0 788 0 0 0 1 3 789 1 790 0 0 0 791 0 0 0 1 4 792 1 793 0 0 0 794 0 0 0 1 5 795 1 796 0 0 0 797 0 0 0 1 6 798 2 799 0 -1 -1 800 1 -1 -1 801 . 802 . 803 . 804\end{verbatim} 805 806\section{{\tt seedname\_qc.dat}} 807OUTPUT. Written if $\verb#transport#=\verb#.TRUE.#$. 808The first line gives the date and 809time at which the file was created. 810In the subsequent lines, the energy value 811in units of eV is written in the left column, 812and the quantum conductance in units of 813$\frac{2e^2}{h}$ ($\frac{e^2}{h}$ 814for a spin-polarized system) 815is written in the right column. 816 817\begin{verbatim} 818 ## written on 14Dec2007 at 11:30:17 819 -3.000000 8.999999 820 -2.990000 8.999999 821 -2.980000 8.999999 822 -2.970000 8.999999 823 . 824 . 825 . 826\end{verbatim} 827 828\section{{\tt seedname\_dos.dat}} 829OUTPUT. Written if $\verb#transport#=\verb#.TRUE.#$. 830The first line gives the date and 831time at which the file was created. 832In the subsequent lines, the energy value 833in units of eV is written in the left column, 834and the density of states in an arbitrary unit 835is written in the right column. 836 837\begin{verbatim} 838 ## written on 14Dec2007 at 11:30:17 839 -3.000000 6.801199 840 -2.990000 6.717692 841 -2.980000 6.640828 842 -2.970000 6.569910 843 . 844 . 845 . 846\end{verbatim} 847 848 849\section{{\tt seedname\_htB.dat}} 850 851INPUT/OUTPUT. 852Read if 853$\verb#transport_mode#=\verb#bulk#$ 854and $\verb#tran_read_ht#=\verb#.TRUE.#$. 855Written if $\verb#tran_write_ht#=\verb#.TRUE.#$. 856The first line gives the date and 857time at which the file was created. 858The second line gives \verb#tran_num_bb#. 859The subsequent lines contain 860\verb#tran_num_bb#$\times$\verb#tran_num_bb# 861$H_{mn}$ matrix, where the indices 862$m$ and $n$ span all \verb#tran_num_bb# WFs 863located at $0^{\mathrm{th}}$ principal layer. 864Then \verb#tran_num_bb# is recorded again in the new line 865followed by $H_{mn}$, where 866$m^{\mathrm{th}}$ WF is 867at $0^{\mathrm{th}}$ principal layer 868and $n^{\mathrm{th}}$ at $1^{\mathrm{st}}$ principal layer. 869The $H_{mn}$ matrix is written in such a way that 870$m$ is the fastest varying index. 871 872\begin{verbatim} 873 written on 14Dec2007 at 11:30:17 874 150 875 -1.737841 -2.941054 0.052673 -0.032926 0.010738 -0.009515 876 0.011737 -0.016325 0.051863 -0.170897 -2.170467 0.202254 877 . 878 . 879 . 880 -0.057064 -0.571967 -0.691431 0.015155 -0.007859 0.000474 881 -0.000107 -0.001141 -0.002126 0.019188 -0.686423 -10.379876 882 150 883 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 884 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 885 . 886 . 887 . 888 0.000000 0.000000 0.000000 0.000000 0.000000 -0.001576 889 0.000255 -0.000143 -0.001264 0.002278 0.000000 0.000000 890\end{verbatim} 891 892\section{{\tt seedname\_htL.dat}} 893 894INPUT. 895Read if $\verb#transport_mode#=\verb#lcr#$ 896and $\verb#tran_read_ht#=\verb#.TRUE.#$. 897The file must be written in the same way as 898in \verb#seedname_htB.dat#. 899The first line can be any comment you want. 900The second line gives \verb#tran_num_ll#. 901\verb#tran_num_ll# in \verb#seedname_htL.dat# 902must be equal to 903that in \verb#seedname.win#. 904The code will stop otherwise. 905 906\begin{verbatim} 907 Created by a WANNIER user 908 105 909 0.316879 0.000000 -2.762434 0.048956 0.000000 -0.016639 910 0.000000 0.000000 0.000000 0.000000 0.000000 -2.809405 911 . 912 . 913 . 914 0.000000 0.078188 0.000000 0.000000 -2.086453 -0.001535 915 0.007878 -0.545485 -10.525435 916 105 917 0.000000 0.000000 0.000315 -0.000294 0.000000 0.000085 918 0.000000 0.000000 0.000000 0.000000 0.000000 0.000021 919 . 920 . 921 . 922 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 923 0.000000 0.000000 0.000000 924\end{verbatim} 925 926\section{{\tt seedname\_htR.dat}} 927 928INPUT. 929Read if $\verb#transport_mode#=\verb#lcr#$ 930and $\verb#tran_read_ht#=\verb#.TRUE.#$ 931and $\verb#tran_use_same_lead#=\verb#.FALSE.#$. 932The file must be written in the same way as 933in \verb#seedname_htL.dat#. 934\verb#tran_num_rr# in \verb#seedname_htR.dat# 935must be equal to 936that in \verb#seedname.win#. 937 938\section{{\tt seedname\_htC.dat}} 939 940INPUT. 941Read if $\verb#transport_mode#=\verb#lcr#$ 942and $\verb#tran_read_ht#=\verb#.TRUE.#$. 943The first line can be any comment you want. 944The second line gives \verb#tran_num_cc#. 945The subsequent lines contain 946\verb#tran_num_cc#$\times$\verb#tran_num_cc# 947$H_{mn}$ matrix, where the indices 948$m$ and $n$ span all \verb#tran_num_cc# WFs 949inside the central conductor region. 950\verb#tran_num_cc# in \verb#seedname_htC.dat# 951must be equal to 952that in \verb#seedname.win#. 953 954\begin{verbatim} 955 Created by a WANNIER user 956 99 957 -10.499455 -0.541232 0.007684 -0.001624 -2.067078 -0.412188 958 0.003217 0.076965 0.000522 -0.000414 0.000419 -2.122184 959 . 960 . 961 . 962 -0.003438 0.078545 0.024426 0.757343 -2.004899 -0.001632 963 0.007807 -0.542983 -10.516896 964\end{verbatim} 965 966\section{{\tt seedname\_htLC.dat}} 967 968INPUT. 969Read if $\verb#transport_mode#=\verb#lcr#$ 970and $\verb#tran_read_ht#=\verb#.TRUE.#$. 971The first line can be any comment you want. 972The second line gives 973\verb#tran_num_ll# 974and \verb#tran_num_lc# 975in the given order. 976The subsequent lines contain 977\verb#tran_num_ll#$\times$\verb#tran_num_lc# 978$H_{mn}$ matrix. 979The index $m$ spans \verb#tran_num_ll# WFs 980in the surface principal layer of semi-infinite left lead 981which is in contact with the conductor region. 982The index $n$ spans \verb#tran_num_lc# WFs 983in the conductor region which 984have a non-negligible interaction with 985the WFs in the semi-infinite left lead. 986Note that \verb#tran_num_lc# 987can be different from \verb#tran_num_cc#. 988 989 990\begin{verbatim} 991 Created by a WANNIER user 992 105 99 993 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 994 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 995 . 996 . 997 . 998 -0.000003 0.000009 0.000290 0.000001 -0.000007 -0.000008 999 0.000053 -0.000077 -0.000069 1000\end{verbatim} 1001 1002\section{{\tt seedname\_htCR.dat}} 1003 1004INPUT. 1005Read if $\verb#transport_mode#=\verb#lcr#$ 1006and $\verb#tran_read_ht#=\verb#.TRUE.#$. 1007The first line can be any comment you want. 1008The second line gives 1009\verb#tran_num_cr# 1010and \verb#tran_num_rr# 1011in the given order. 1012The subsequent lines contain 1013\verb#tran_num_cr#$\times$\verb#tran_num_rr# 1014$H_{mn}$ matrix. 1015The index $m$ spans \verb#tran_num_cr# WFs 1016in the conductor region which 1017have a non-negligible interaction with 1018the WFs in the semi-infinite right lead. 1019The index $n$ spans \verb#tran_num_rr# WFs 1020in the surface principal layer of semi-infinite right lead 1021which is in contact with the conductor region. 1022Note that \verb#tran_num_cr# 1023can be different from \verb#tran_num_cc#. 1024 1025\begin{verbatim} 1026 Created by a WANNIER user 1027 99 105 1028 -0.000180 0.000023 0.000133 -0.000001 0.000194 0.000008 1029 -0.000879 -0.000028 0.000672 -0.000257 -0.000102 -0.000029 1030 . 1031 . 1032 . 1033 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1034 0.000000 0.000000 0.000000 1035\end{verbatim} 1036 1037\section{{\tt seedname.unkg}} 1038\label{sec:files_unkg} 1039 1040INPUT. 1041Read if $\verb#transport_mode#=\verb#lcr#$ 1042and $\verb#tran_read_ht#=\verb#.FALSE.#$. 1043The first line is the number of G-vectors at which the 1044$\tilde{u}_{m\mathbf{k}}(\mathbf{G})$ are subsequently 1045printed. This number should always be 32 since 32 1046specific $\tilde{u}_{m\mathbf{k}}$ are required. 1047The following lines contain the following in this order: 1048The band index $m$, a counter on the number of G-vectors, 1049the integer co-efficient of the G-vector components $a,b,c$ 1050(where $\mathbf{G}=a\mathbf{b}_1+b\mathbf{b}_2+c\mathbf{b}_3$), 1051then the real and imaginary parts of the corresponding 1052$\tilde{u}_{m\mathbf{k}}(\mathbf{G})$ at the $\Gamma$-point. 1053We note that the ordering in which the G-vectors and 1054$\tilde{u}_{m\mathbf{k}}(\mathbf{G})$ are printed is not 1055important, but the specific G-vectors are critical. The following 1056example displays for a single band, the complete set of 1057$\tilde{u}_{m\mathbf{k}}(\mathbf{G})$ that are required. 1058Note the G-vectors ($a,b,c$) needed. 1059 1060\begin{verbatim} 1061 32 1062 1 1 0 0 0 0.4023306 0.0000000 1063 1 2 0 0 1 -0.0000325 0.0000000 1064 1 3 0 1 0 -0.3043665 0.0000000 1065 1 4 1 0 0 -0.3043665 0.0000000 1066 1 5 2 0 0 0.1447143 0.0000000 1067 1 6 1 -1 0 0.2345179 0.0000000 1068 1 7 1 1 0 0.2345179 0.0000000 1069 1 8 1 0 -1 0.0000246 0.0000000 1070 1 9 1 0 1 0.0000246 0.0000000 1071 1 10 0 2 0 0.1447143 0.0000000 1072 1 11 0 1 -1 0.0000246 0.0000000 1073 1 12 0 1 1 0.0000246 0.0000000 1074 1 13 0 0 2 0.0000338 0.0000000 1075 1 14 3 0 0 -0.0482918 0.0000000 1076 1 15 2 -1 0 -0.1152414 0.0000000 1077 1 16 2 1 0 -0.1152414 0.0000000 1078 1 17 2 0 -1 -0.0000117 0.0000000 1079 1 18 2 0 1 -0.0000117 0.0000000 1080 1 19 1 -2 0 -0.1152414 0.0000000 1081 1 20 1 2 0 -0.1152414 0.0000000 1082 1 21 1 -1 -1 -0.0000190 0.0000000 1083 1 22 1 -1 1 -0.0000190 0.0000000 1084 1 23 1 1 -1 -0.0000190 0.0000000 1085 1 24 1 1 1 -0.0000190 0.0000000 1086 1 25 1 0 -2 -0.0000257 0.0000000 1087 1 26 1 0 2 -0.0000257 0.0000000 1088 1 27 0 3 0 -0.0482918 0.0000000 1089 1 28 0 2 -1 -0.0000117 0.0000000 1090 1 29 0 2 1 -0.0000117 0.0000000 1091 1 30 0 1 -2 -0.0000257 0.0000000 1092 1 31 0 1 2 -0.0000257 0.0000000 1093 1 32 0 0 3 0.0000187 0.0000000 1094 2 1 0 0 0 -0.0000461 0.0000000 1095 . 1096 . 1097 . 1098\end{verbatim} 1099 1100 1101\section{{\tt seedname\_u.mat}} 1102OUTPUT. Written if $\verb#write_u_matrices#=\verb#.TRUE.#$. The first line gives the date and 1103time at which the file was created. 1104The second line states the number of kpoints {\tt num\_kpts} and the number of wannier 1105functions {\tt num\_wann} twice. The third line is empty. 1106Then there are {\tt num\_kpts} blocks of data, each of which starts with a line containing the kpoint 1107(in fractional coordinates of the reciprocal lattice vectors) 1108followed by {\tt num\_wann * num\_wann} lines containing the matrix elements (real and imaginary parts) of 1109$\mathbf{U}^{(\mathbf{k})}$. 1110The matrix elements are in column-major order (ie, cycling over rows first and then columns). 1111There is an empty line between each block of data. 1112 1113\begin{verbatim} 1114 written on 15Sep2016 at 16:33:46 1115 64 8 8 1116 1117 0.0000000000 +0.0000000000 +0.0000000000 1118 0.4468355787 +0.1394579978 1119 -0.0966033667 +0.4003934902 1120 -0.0007748974 +0.0011788678 1121 -0.0041177339 +0.0093821027 1122 . 1123 . 1124 . 1125 1126 0.1250000000 0.0000000000 +0.0000000000 1127 0.4694005589 +0.0364941808 1128 +0.2287801742 -0.1135511138 1129 -0.4776782452 -0.0511719121 1130 +0.0142081014 +0.0006203139 1131 . 1132 . 1133 . 1134\end{verbatim} 1135 1136 1137\section{{\tt seedname\_u\_dis.mat}} 1138 1139OUTPUT. Written if $\verb#write_u_matrices#=\verb#.TRUE.#$ and disentanglement is enabled. 1140The first line gives the date and time at which the file was created. 1141The second line states the number of kpoints {\tt num\_kpts}, the number of wannier 1142functions {\tt num\_bands} and the number of {\tt num\_bands}. 1143The third line is empty. 1144Then there are {\tt num\_kpts} blocks of data, each of which starts with a line containing the kpoint 1145(in fractional coordinates of the reciprocal lattice vectors) 1146followed by {\tt num\_wann * num\_bands} lines containing the matrix elements (real and imaginary parts) 1147of $\mathbf{U}^{\mathrm{dis}(\mathbf{k})}$. 1148The matrix elements are in column-major order (ie, cycling over rows first and then columns). 1149There is an empty line between each block of data. 1150 1151\begin{verbatim} 1152 written on 15Sep2016 at 16:33:46 1153 64 8 16 1154 1155 0.0000000000 +0.0000000000 +0.0000000000 1156 1.0000000000 +0.0000000000 1157 +0.0000000000 +0.0000000000 1158 +0.0000000000 +0.0000000000 1159 +0.0000000000 +0.0000000000 1160 . 1161 . 1162 . 1163 1164 0.1250000000 0.0000000000 +0.0000000000 1165 1.0000000000 +0.0000000000 1166 +0.0000000000 +0.0000000000 1167 +0.0000000000 +0.0000000000 1168 +0.0000000000 +0.0000000000 1169 . 1170 . 1171 . 1172\end{verbatim} 1173