CIF2WAN: A Tool to Generate Input Files for Electronic Structure Calculations with Wannier90
CCIF2WAN: A Tool to Generate Input Files for Electronic StructureCalculations with Wannier90
Christopher Sims Department of Physics, University of Central Florida, Orlando, Florida 32816,USA a) The generation of input files for density functional theory (DFT) programs must often bemanually done by researchers. If one wishes to produce a maximally localized wannier func-tions (MLWFs) the calculation consists of several separate files that must be formatted cor-rectly in order for the program to work properly. Many of the inputs are repeated throughoutthe files and can be easily automated. In this work, a program is presented to generate allof the input files needed to produce wannier functions with Wannier90 starting from opensource DFT programs such as Quantum espresso, Abinit, and Siesta. In addition, the inputfiles for WannierTools are also included for those that wish to produce surface green’s func-tions for the generation of surface state bands. The program presented allows for users newto DFT to use the programs with minimal understanding of parameters needed to producegood results, in addition, this program allows for researchers who are advanced DFT usersto utilize this program for high throughput wannier calculations.
I. PROGRAM SUMMARY
Program title : CIF2WAN
Licensing provisions : GNU General Public Licence 3.0
Program obtainable from : Programming language :Python
Has the code been vectorised or parallelized? : no
Computer : Any computer that can run Python v3.6+
Operating system : Any operating system that can runPython v3.6+ external libraries : numpy, pymatgen (w/ registration),glob, shutil, csv
Running time : less than a minute (DFT runs areseparate)
II. INTRODUCTION
Density functional theory (DFT) is a powerful toolthat is widely used for calculations in solid-state physicssuch as electronic structure predictions, lattice relaxationcalculations, magnetism, etc. Until the late 1990’s, DFTwas considered to be too computationally expensive forsuch calculations . However, with increasing technol-ogy and computational methods DFT is nor consideredto be accurate enough for quantum chemistry. Thereare a plethora of DFT packages for quantum chemistrysuch as VASP , ABINIT , Quantum ESPRESSO ,SIESTA , and WIEN2K being the most popular. Forreal space electronic structure calculations, It is neces-sary to extract the real space maximally localized wan-nier functions (MLFWs) in order to calculate thesurface band structure , perform wannier charge cen-ter calculations, etc. There are two main programs thatare capable of calculating MLWFs one being WannierTransport (wanT) and the other, more popular being a) [email protected]
Wannier90 . With these programs on is able to calcu-late surface band structures utilizing the iterative surfacegreen function matching technique such as the methodimplemented in Wannier tools or chinook . The mainissue with DFT, especially if one wishes to conduct highthroughput calculation is that one must meticulously for-mat the input files for DFT programs so that there is noerror in the calculation. Small errors cannot bypass theerror detection built into DFT programs and learning thebest methods for input will take some time for a beginner.Rather, having programs that assist in the pre-processingstage are more favorable for ab initio DFT theorists.While tools such as CIF2CELL , Aiida , pymatgen ,jarvis , etc. exist, non can generate all of the inputfiles needed to generate the wannier tight binding (TB)Hamiltonian utilizing multiple different quantum chem-istry programs.Recently, there has been a rising interest in identifyingmaterials by their surface states. This began with the dis-covery of a 3D topological insulator which was confirmedby angle-resolved photoemission spectroscopy and den-sity functional theory . Later, nodal-line and Weylsemimetal states have been discovered in real crystal sys-tems such as ZrSiS and TaAs , respectfully. Allof these materials are confirmed to be topologically non-trivial via berry phase, wannier charge center, or Wilsonloop analysis. All of these methods can be performedwith wannier functions. However, in order to properlyperform calculations of a large amount of materials thatcan be topologically non-trivial will require many inputfiles to various DFT programs. The automation of thesetasks will make these calculations much simpler to per-form.This work presents CIF2WAN, a python program thatcan generate the input files in order to perform wan-nier calculations from ab initio calculations. In addition,slurm job handling files which are common in most super-computer clusters are also generated for the user. Thegoal of this program is to make DFT calculations thatutilize wannier TB Hamiltonians easier to understand forbeginners and easier for more advance users of DFT pro-grams. a r X i v : . [ phy s i c s . c o m p - ph ] J un III. METHODS
Wannier functions can be seen as a derivation of thebloch function with an associated phase phase factor e − i k · R is the real space lattice vector. In addition, onecan label each band with its associated real space latticevector R n where n is the band index. With this we canconsruct the wannier functions for each band index n . | R n (cid:105) = V (2 π ) (cid:90) BZ d k e − i k · R | Ψ n k (cid:105) (1)In order to compute wannier functions one must in-troduce a unitary mixing parameter U k mn to make theHamiltonian smooth in all of k-space | R n (cid:105) = V (2 π ) (cid:90) BZ d k e − i k · R J (cid:88) m =1 U k mn | Ψ n k (cid:105) (2)A common way to compute the wannier functions is viathe projection method. Starting from a set of trial pro-jections ( J ), These trial functions are projected onto theBloch manifold. | ψ n k (cid:105) = J (cid:88) m =1 | Ψ m k (cid:105) (cid:104) Ψ m k | g n (cid:105) (3)In order to do this calculation the matrix of inner prod-ucts must first be computed. ( A k ) mn = (cid:104) Ψ m K | g n (cid:105) . Bysubstituting this into equation 3, one can construct thetrial wannier functions that are related to the real Blochfunctions. (cid:12)(cid:12)(cid:12) (cid:101) ψ n k (cid:69) = J (cid:88) m =1 | Ψ m k (cid:105) ( S − / k ) mn (4)Using these equations one can then minimize the local-ization function ΩΩ = (cid:88) n [ (cid:104) n | r | m (cid:105) − (cid:104) n | r | n (cid:105) ] = (cid:88) n [ r − ˜ r n ] (5)MLWFs can be derived by minimizing this function foreach k point in the lattice with respect to U k mn after thebands have been calculated during the self consistent stepof a DFT calculation. This procedure is repeated until∆Ω is sufficient small. IV. FEATURES OF CIF2WAN
CIF2WAN generates all of the input files needed tostart from ab initio calculations in ABINIT, QuantumESPRESSO, etc. to the generation and use of the wan-nier tight binding Hamiltonian (seedname hr.dat) used inwannier tools. The program can load these files utilizingeither a CIF file or by directly interfacing with materialsproject via pymatgen. The output is as follows for thefollowing DFT programs.
V. INSTALLATION AND USAGE
In this section, we present how to install and useCIF2WAN.
TABLE I. Output for Quantum ESPRESSOFile Descriptionseedname.scf.in self consistent input fileseedname.nscf.in Non-self consistent input fileseedname.p2w.in input file for PW2Wannier90seedname.win input file for wannier90scf.slurm scf slurm filenscf.slurm nscf slurm filep2w.slurm p2w slurm filewann.slurm wann slurm filecleandft.sh cleanup for another DFT runPP/ Pseudopotential folderWT/ wanniertools folderWT/wt.in wanniertools input fileWT/wt.slurm wanniertools slurm input fileTABLE II. Output for ABINITFile Descriptionseedname.in ABINIT input fileseedname.files file linking for ABINITseedname.slurm main slurm filew90.win input file for wannier90cleandft.sh cleanup for another DFT runPP/ Pseudopotential folderWT/ wanniertools folderWT/wt.in wanniertools input fileWT/wt.slurm wanniertools slurm input fileTABLE III. Output for VASPFile DescriptionPBE/ Folder for PBE runHSE06/ Folder for HSE runW90/ Folder for W90 runKPOINTS Global, K pointsPOSCAR Global, crystal informationPBE/INCAR INCAR for PBEHSE06/INCAR INCAR for HSE06W90/INCAR INCAR for W90vsp.slurm main slurm filewannier90.win input file for wannier90WT/ wanniertools folderWT/wt.in wanniertools input fileWT/wt.slurm wanniertools slurm input fileTABLE IV. Output for SIESTAFile Descriptionseedname.fdf main input file*.psf pseudo for atomswannier90.win input file for wannier90cleandft.sh cleanup for another DFT runWT/ wanniertools folderWT/wt.in wanniertools input fileWT/wt.slurm wanniertools slurm input file
A. Get CIF2WAN
CIF2WAN is an open source software pack-age distributed under the GNU General Pub-lic license 3.0 (GPL). The code can be down-loaded directly from the public code repository:https://github.com/ChristopherSims/CIF2WAN.
B. Installation and running the code
The code requires no installation, in the future thispackage may be developed into a python package. Theversion of python must be 3.6 or higher, in addition theuser must install the following python packages: pymat-gen, matplotlib, numpy, string, shutil, csv. These pro-grams will likely automatically install in most modernpython CDEs. In addition, one must obtain an APIKEYfor usage of pymatgen (only if one uses the PYMATGENflag), this key can be obtained by registering an accountat materialsproject.org
C. File formats
File outputs are as described in section IV. The inputfile must be manually edited by the user in v1.0. How-ever, a GUI may be introduced in later version.
D. Input file
VI. WANNIER90 CONVERGENCE
Although all of the bands and energies are convergedin the scf and nscf cycles there is the main issue of con-vergence with MLWFs that will cause most calculationsto appear to not converge. A small error in the wan-nier minimization can lead to spurious bands that willlead to a non-real Fermi surface when conducting calcu-lations with the results of that wannier90 run. There aremany ways to correct this, such as iterating over manysteps ( > . Finally, many of the interface codes to wan-nier90 were not written by the original developers of therespective DFT functions, this means that they couldhave many bugs or not correctly calculate the .mmn and.amn files needed for wannier90. This creates of problemof there being errors in wannier90 runs that must be cor-rected manually by users or are so fatal that wannier90cannot parse to input file correctly at all. detracting fromthe possibility of ´’high throughput” wannerization runs. VII. EXAMPLES
In this section we present calculations utilizing the filesthat are generated by the programs. The only changesare made to the wannier90 input files in order to convergethe MLWFs
A. 3D topological insulator Bi Se Bi Se has been discovered to be a 3D topologicalinsulator with non-trivial surface states and an in-sulating bulk. Here we show a calculation utilizing quan-tum ESPRESSO with spin orbit coupling (SOC) on.Here we see the large Dirac cone at the Γ-point [Fig 1(A)].In addition, we show the Fermi surface of the Dirac coneinside the band gap showing the topologically nontrivialsurface states[Fig 1(B)]. FIG. 1. Bi Se : (A) Surface states of the (001) surface (B)Fermi surface of Bi Se B. Nodal line semimetal HfP HfP is a nodal line semimetal where the non-trivialstate lies above the Fermi level in the presence of negligi-ble spin-orbit coupling. although the nodal-line is abovethe Fermi surface non-trivial surface states that originatefrom the nodal line still exist throughout the band struc-ture. The nodal-line is located about 0.2 eV above theFermi level along the Γ-X line [Fig 2(A)]. We also showthe Fermi surface of HfP [Fig 2(B)]. FIG. 2.
HfP : (A) Surface states of the (001) surface (B)Fermi surface of HfP C. Weyl Semimetal TaAs
TaAs is the first material to be discovered to have aWeyl semimetal state. Weyl fermions materialize in con-densed matter systems as chiral edge modes which areconnected by Fermi arcs.
FIG. 3.
TaAs : (A) Surface states of the (001) surface (B)Fermi surface of TaAs
VIII. CONCLUSION
In conclusion we have develop a program that can gen-erate the input files needed to conduct calculations allthe way for generating the wannier TB Hamiltonian andutilizing the result in wanniertools. Our program is de-signed to be easy to use at the expense of complexityand being able to input several settings into DFT pro-grams. Currently, CIF2WAN can interface with quan-tum ESPRESSO, ABINIT, VASP, and SIESTA, with the possibility of other quantum chemistry programs beingadded. In the future, we intend to add a graphical userinterface once the program has been well tested.
IX. ACKNOWLEDGMENTS
The authors acknowledge the University of Cen-tral Florida Advanced Research Computing Center forproviding computational resources and support thathave contributed to results reported herein. URL:https://arcc.ist.ucf.edu.Correspondence should be addressed to C.S (Email:[email protected]). W. Kohn and L. J. Sham, Physical Review , A1133 (1965). R. Jones, Reviews of Modern Physics , 897 (2015). G. Kresse and J. Hafner, Phys. Rev. B , 13115 (1993). J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. ,3865 (1996). X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bot-tin, P. Boulanger, F. Bruneval, D. Caliste, R. Caracas,M. Cˆot´e, T. Deutsch, L. Genovese, P. Ghosez, M. Giantomassi,S. Goedecker, D. Hamann, P. Hermet, F. Jollet, G. Jomard,S. Leroux, M. Mancini, S. Mazevet, M. Oliveira, G. Onida,Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,M. Torrent, M. Verstraete, G. Zerah, and J. Zwanziger, Com-puter Physics Communications , 2582 (2009). X. Gonze, J.-M. Beuken, R. Caracas, F. Detraux, M. Fuchs,G.-M. Rignanese, L. Sindic, M. Verstraete, G. Zerah, F. Jol-let, M. Torrent, A. Roy, M. Mikami, P. Ghosez, J.-Y. Raty, andD. Allan, Computational Materials Science , 478 (2002). P. Giannozzi, O. Andreussi, T. Brumme, O. Bunau, M. B.Nardelli, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, M. Co-coccioni, N. Colonna, I. Carnimeo, A. D. Corso, S. de Gironcoli,P. Delugas, R. A. DiStasio, A. Ferretti, A. Floris, G. Fratesi,G. Fugallo, R. Gebauer, U. Gerstmann, F. Giustino, T. Gorni,J. Jia, M. Kawamura, H.-Y. Ko, A. Kokalj, E. K¸ckbenli,M. Lazzeri, M. Marsili, N. Marzari, F. Mauri, N. L. Nguyen, H.-V. Nguyen, A. O. de-la Roza, L. Paulatto, S. Ponc´e, D. Rocca,R. Sabatini, B. Santra, M. Schlipf, A. P. Seitsonen, A. Smogunov,I. Timrov, T. Thonhauser, P. Umari, N. Vast, X. Wu, and S. Ba-roni, Journal of Physics: Condensed Matter , 465901 (2017). P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car,C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococ-cioni, I. Dabo, A. D. Corso, S. de Gironcoli, S. Fabris,G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj,M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Maz-zarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia,S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov,P. Umari, and R. M. Wentzcovitch, Journal of Physics: Con-densed Matter , 395502 (2009). J. M. Soler, E. Artacho, J. D. Gale, A. Garc´ıa, J. Junquera,P. Ordej´on, and D. S´anchez-Portal, Journal of Physics: Con-densed Matter , 2745 (2002). P. Blaha, K. Schwarz, F. Tran, R. Laskowski, G. K. H. Madsen,and L. D. Marks, The Journal of Chemical Physics , 074101(2020). N. Marzari and D. Vanderbilt, Physical Review B , 12847(1997). I. Souza, N. Marzari, and D. Vanderbilt, Physical Review B (2001), 10.1103/physrevb.65.035109. N. Marzari, A. A. Mostofi, J. R. Yates, I. Souza, and D. Van-derbilt, Reviews of Modern Physics , 1419 (2012). M. P. L. Sancho, J. M. L. Sancho, J. M. L. Sancho, and J. Rubio,J. Phys. F: Met. Phys. , 851 (1985). A. Calzolari, N. Marzari, I. Souza, and M. B. Nardelli, PhysicalReview B (2004), 10.1103/physrevb.69.035108. G. Pizzi, V. Vitale, R. Arita, S. Blgel, F. Freimuth, G. G´eranton,M. Gibertini, D. Gresch, C. Johnson, T. Koretsune, J. Iba˜nez-Azpiroz, H. Lee, J.-M. Lihm, D. Marchand, A. Marrazzo,Y. Mokrousov, J. I. Mustafa, Y. Nohara, Y. Nomura, L. Paulatto,
S. Ponc´e, T. Ponweiser, J. Qiao, F. Thle, S. S. Tsirkin,M. Wierzbowska, N. Marzari, D. Vanderbilt, I. Souza, A. A.Mostofi, and J. R. Yates, Journal of Physics: Condensed Matter , 165902 (2020). Q. Wu, S. Zhang, H.-F. Song, M. Troyer, and A. A. Soluyanov,Comput. Phys. Commun. , 405 (2018). R. P. Day, B. Zwartsenberg, I. S. Elfimov, and A. Damascelli,npj Quantum Materials (2019), 10.1038/s41535-019-0194-8. T. Bjrkman, Computer Physics Communications , 1183(2011). G. Pizzi, A. Cepellotti, R. Sabatini, N. Marzari, and B. Kozin-sky, Computational Materials Science , 218 (2016). A. Jain, S. P. Ong, G. Hautier, W. Chen, W. D. Richards,S. Dacek, S. Cholia, D. Gunter, D. Skinner, G. Ceder, and K. A.Persson, APL Materials , 011002 (2013). K. Choudhary, I. Kalish, R. Beams, and F. Tavazza, ScientificReports (2017), 10.1038/s41598-017-05402-0. K. Choudhary, Q. Zhang, A. C. Reid, S. Chowdhury, N. V.Nguyen, Z. Trautt, M. W. Newrock, F. Y. Congo, andF. Tavazza, Scientific Data (2018), 10.1038/sdata.2018.82. K. Choudhary, G. Cheon, E. Reed, and F. Tavazza, PhysicalReview B (2018), 10.1103/physrevb.98.014107. K. Choudhary and F. Tavazza, Computational Materials Science , 300 (2019). K. Choudhary, K. F. Garrity, and F. Tavazza, Scientific Reports (2019), 10.1038/s41598-019-45028-y. K. Choudhary, K. F. Garrity, J. Jiang, R. Pachter, andF. Tavazza, 2001.11389v2. M. Z. Hasan and C. L. Kane, Rev. Mod. Phys. , 3045 (2010). D. Hsieh, Y. Xia, D. Qian, L. Wray, F. Meier, J. Dil, J. Oster-walder, L. Patthey, A. Fedorov, H. Lin, et al. , Phys. Rev. Lett. , 146401 (2009). Y. Xia, D. Qian, D. Hsieh, L. Wray, A. Pal, H. Lin, A. Bansil,D. Grauer, Y. S. Hor, R. J. Cava, and M. Z. Hasan, Nat. Phys. , 398 (2009). J. Hu, Z. Tang, J. Liu, X. Liu, Y. Zhu, D. Graf, K. Myhro,S. Tran, C. N. Lau, J. Wei, et al. , Phys. Rev. Lett. , 016602(2016). L. M. Schoop, M. N. Ali, C. Straßer, A. Topp, A. Varykhalov,D. Marchenko, V. Duppel, S. S. P. Parkin, B. V. Lotsch, andC. R. Ast, Nat. Commun. , 11696 (2016). M. Neupane, I. Belopolski, M. M. Hosen, D. S. Sanchez,R. Sankar, M. Szlawska, S.-Y. Xu, K. Dimitri, N. Dhakal, P. Mal-donado, P. M. Oppeneer, D. Kaczorowski, F. Chou, M. Z. Hasan,and T. Durakiewicz, Phys. Rev. B , 201104(R) (2016). M. M. Hosen, K. Dimitri, I. Belopolski, P. Maldonado, R. Sankar,N. Dhakal, G. Dhakal, T. Cole, P. M. Oppeneer, D. Kaczorowski,F. Chou, M. Z. Hasan, T. Durakiewicz, and M. Neupane, Phys.Rev. B , 161101(R) (2017). S.-Y. Xu, I. Belopolski, N. Alidoust, M. Neupane, G. Bian,C. Zhang, R. Sankar, G. Chang, Z. Yuan, C.-C. Lee, S.-M.Huang, H. Zheng, J. Ma, D. S. Sanchez, B. Wang, A. Bansil,F. Chou, P. P. Shibayev, H. Lin, S. Jia, and M. Z. Hasan, Sci-ence , 613 (2015). B. Q. Lv, H. M. Weng, B. B. Fu, X. P. Wang, H. Miao, J. Ma,P. Richard, X. C. Huang, L. X. Zhao, G. F. Chen, Z. Fang,X. Dai, T. Qian, and H. Ding, Phys. Rev. X , 031013 (2015). S.-M. Huang, S.-Y. Xu, I. Belopolski, C.-C. Lee, G. Chang,B. Wang, N. Alidoust, G. Bian, M. Neupane, C. Zhang, S. Jia,A. Bansil, H. Lin, and M. Z. Hasan, Nat. Commun. , 7373(2015). G. H. Wannier, Physical Review , 191 (1937). J. I. Mustafa, S. Coh, M. L. Cohen, and S. G. Louie, PhysicalReview B (2015), 10.1103/physrevb.92.165134. A. Damle, A. Levitt, and L. Lin, 1801.08572v1. H. D. Cornean, D. Gontier, A. Levitt, and D. Monaco, AnnalesHenri Poincar´e , 1367 (2019). C. Sims, M. M. Hosen, H. Aramberri, C.-Y. Huang, G. Dhakal,K. Dimitri, F. Kabir, S. Regmi, X. Zhou, T.-R. Chang, H. Lin,D. Kaczorowski, N. Kioussis, and M. Neupane, 1906.09642v1.
X. APPENDIX: Bi Se A. BS.scf.in &CONTROLcalculation =’scf’prefix = ’BS’outdir = ’bin/’pseudo_dir = ’PP/’verbosity=’high’/&systemibrav = 0nat = 5ntyp = 2ecutwfc =60 !Rybergecutrho =500occupations = ’smearing’smearing = ’gaussian’degauss = 0.01!SOCnoncolin = .TRUE.lspinorb = .TRUE.starting_magnetization(1) = 0starting_magnetization(2) = 0/&ELECTRONSconv_thr = 1.0d-7mixing_beta = 0.495mixing_mode = ’TF’diagonalization= ’david’adaptive_thr=.true./ATOMIC_SPECIESBi 208.9804 Bi.rel-pbesol-dn-kjpaw_psl.1.0.0.UPFSe 78.96 Se.rel-pbesol-dn-kjpaw_psl.1.0.0.UPFATOMIC_POSITIONS (crystal)Bi 0.3990 0.3990 0.6970Bi 0.6010 0.6010 0.3030Se 0.0000 0.0000 0.5000Se 0.2060 0.2060 0.1180Se 0.7940 0.7940 0.8820CELL_PARAMETERS (angstrom)-2.069 -3.583614 0.000000 ! crystal latticeinformation2.069 -3.583614 0.0000000.000 2.389075 9.546667K_POINTS (automatic)8 8 8 1 1 1
B. BS.nscf.in &CONTROLcalculation =’nscf’prefix = ’BS’outdir = ’bin/’pseudo_dir = ’PP/’verbosity=’high’/&systemibrav = 0nat = 5ntyp = 2ecutwfc =60 !Rybergecutrho =500occupations = ’smearing’smearing = ’gaussian’degauss = 0.01nosym = .true.nbnd = 200!SOCnoncolin = .TRUE.lspinorb = .TRUE.starting_magnetization(1) = 0starting_magnetization(2) = 0/&ELECTRONSconv_thr = 1.0d-7mixing_beta = 0.495mixing_mode = ’TF’diagonalization= ’david’adaptive_thr=.true./ATOMIC_SPECIESBi 208.9804 Bi.rel-pbesol-dn-kjpaw_psl.1.0.0.UPFSe 78.96 Se.rel-pbesol-dn-kjpaw_psl.1.0.0.UPFATOMIC_POSITIONS (crystal)Bi 0.3990 0.3990 0.6970Bi 0.6010 0.6010 0.3030Se 0.0000 0.0000 0.5000Se 0.2060 0.2060 0.1180Se 0.7940 0.7940 0.8820CELL_PARAMETERS (angstrom)-2.069 -3.583614 0.000000 ! crystal latticeinformation2.069 -3.583614 0.0000000.000 2.389075 9.546667K_POINTS (crystal)640.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.25000000 10.00000000 0.00000000 0.50000000 10.00000000 0.00000000 0.75000000 10.00000000 0.25000000 0.00000000 1 0.00000000 0.25000000 0.25000000 10.00000000 0.25000000 0.50000000 10.00000000 0.25000000 0.75000000 10.00000000 0.50000000 0.00000000 10.00000000 0.50000000 0.25000000 10.00000000 0.50000000 0.50000000 10.00000000 0.50000000 0.75000000 10.00000000 0.75000000 0.00000000 10.00000000 0.75000000 0.25000000 10.00000000 0.75000000 0.50000000 10.00000000 0.75000000 0.75000000 10.25000000 0.00000000 0.00000000 10.25000000 0.00000000 0.25000000 10.25000000 0.00000000 0.50000000 10.25000000 0.00000000 0.75000000 10.25000000 0.25000000 0.00000000 10.25000000 0.25000000 0.25000000 10.25000000 0.25000000 0.50000000 10.25000000 0.25000000 0.75000000 10.25000000 0.50000000 0.00000000 10.25000000 0.50000000 0.25000000 10.25000000 0.50000000 0.50000000 10.25000000 0.50000000 0.75000000 10.25000000 0.75000000 0.00000000 10.25000000 0.75000000 0.25000000 10.25000000 0.75000000 0.50000000 10.25000000 0.75000000 0.75000000 10.50000000 0.00000000 0.00000000 10.50000000 0.00000000 0.25000000 10.50000000 0.00000000 0.50000000 10.50000000 0.00000000 0.75000000 10.50000000 0.25000000 0.00000000 10.50000000 0.25000000 0.25000000 10.50000000 0.25000000 0.50000000 10.50000000 0.25000000 0.75000000 10.50000000 0.50000000 0.00000000 10.50000000 0.50000000 0.25000000 10.50000000 0.50000000 0.50000000 10.50000000 0.50000000 0.75000000 10.50000000 0.75000000 0.00000000 10.50000000 0.75000000 0.25000000 10.50000000 0.75000000 0.50000000 10.50000000 0.75000000 0.75000000 10.75000000 0.00000000 0.00000000 10.75000000 0.00000000 0.25000000 10.75000000 0.00000000 0.50000000 10.75000000 0.00000000 0.75000000 10.75000000 0.25000000 0.00000000 10.75000000 0.25000000 0.25000000 10.75000000 0.25000000 0.50000000 10.75000000 0.25000000 0.75000000 10.75000000 0.50000000 0.00000000 10.75000000 0.50000000 0.25000000 10.75000000 0.50000000 0.50000000 10.75000000 0.50000000 0.75000000 10.75000000 0.75000000 0.00000000 10.75000000 0.75000000 0.25000000 10.75000000 0.75000000 0.50000000 10.75000000 0.75000000 0.75000000 1
C. BS.win write_hr = .TRUE.write_xyz = .TRUE. !wannier_plot = .TRUE.spinors = .TRUE.num_wann = 50dis_num_iter=1000trial_step=50num_iter=2000exclude_bands = 1-50, 101-200begin unit_cell_cart-2.069 -3.583614 0.000000 ! crystal latticeinformation2.069 -3.583614 0.0000000.000 2.389075 9.546667end unit_cell_cartbegin atoms_fracBi 0.3990 0.3990 0.6970Bi 0.6010 0.6010 0.3030Se 0.0000 0.0000 0.5000Se 0.2060 0.2060 0.1180Se 0.7940 0.7940 0.8820end atoms_fracbegin projectionsrandomend projectionsmp_grid = 4 4 4begin kpoints0.00000000 0.00000000 0.000000000.00000000 0.00000000 0.250000000.00000000 0.00000000 0.500000000.00000000 0.00000000 0.750000000.00000000 0.25000000 0.000000000.00000000 0.25000000 0.250000000.00000000 0.25000000 0.500000000.00000000 0.25000000 0.750000000.00000000 0.50000000 0.000000000.00000000 0.50000000 0.250000000.00000000 0.50000000 0.500000000.00000000 0.50000000 0.750000000.00000000 0.75000000 0.000000000.00000000 0.75000000 0.250000000.00000000 0.75000000 0.500000000.00000000 0.75000000 0.750000000.25000000 0.00000000 0.000000000.25000000 0.00000000 0.250000000.25000000 0.00000000 0.500000000.25000000 0.00000000 0.750000000.25000000 0.25000000 0.000000000.25000000 0.25000000 0.250000000.25000000 0.25000000 0.500000000.25000000 0.25000000 0.750000000.25000000 0.50000000 0.000000000.25000000 0.50000000 0.250000000.25000000 0.50000000 0.500000000.25000000 0.50000000 0.750000000.25000000 0.75000000 0.000000000.25000000 0.75000000 0.250000000.25000000 0.75000000 0.500000000.25000000 0.75000000 0.750000000.50000000 0.00000000 0.00000000 0.50000000 0.00000000 0.250000000.50000000 0.00000000 0.500000000.50000000 0.00000000 0.750000000.50000000 0.25000000 0.000000000.50000000 0.25000000 0.250000000.50000000 0.25000000 0.500000000.50000000 0.25000000 0.750000000.50000000 0.50000000 0.000000000.50000000 0.50000000 0.250000000.50000000 0.50000000 0.500000000.50000000 0.50000000 0.750000000.50000000 0.75000000 0.000000000.50000000 0.75000000 0.250000000.50000000 0.75000000 0.500000000.50000000 0.75000000 0.750000000.75000000 0.00000000 0.000000000.75000000 0.00000000 0.250000000.75000000 0.00000000 0.500000000.75000000 0.00000000 0.750000000.75000000 0.25000000 0.000000000.75000000 0.25000000 0.250000000.75000000 0.25000000 0.500000000.75000000 0.25000000 0.750000000.75000000 0.50000000 0.000000000.75000000 0.50000000 0.250000000.75000000 0.50000000 0.500000000.75000000 0.50000000 0.750000000.75000000 0.75000000 0.000000000.75000000 0.75000000 0.250000000.75000000 0.75000000 0.500000000.75000000 0.75000000 0.75000000end kpoints
XI. APPENDIX:
HfP A. HfP2.scf.in &CONTROLcalculation =’scf’prefix = ’HfP2’outdir = ’./bin’pseudo_dir = ’./PP/’verbosity=’high’/&systemibrav = 0nat = 12ntyp = 2ecutwfc = 50 !Ryberg!occupations = ’tetrahedra_opt’occupations = ’smearing’smearing = ’gaussian’degauss = 0.001!SOCnoncolin = .FALSE.lspinorb = .FALSE.starting_magnetization(1) = 0starting_magnetization(2) = 0/&ELECTRONS mixing_beta = 0.495conv_thr = 1.0d-6mixing_mode = ’TF’diagonalization= ’david’/ATOMIC_SPECIESP 30.974 P.upfHf 178.49 Hf.upfATOMIC_POSITIONS (crystal)Hf 0.222920 0.750000 0.335788Hf 0.777080 0.250000 0.664212Hf 0.277080 0.250000 0.835788Hf 0.722920 0.750000 0.164212P 0.092791 0.750000 0.642458P 0.907209 0.250000 0.357542P 0.407209 0.250000 0.142458P 0.592791 0.750000 0.857542P 0.110700 0.750000 0.039379P 0.889300 0.250000 0.960621P 0.389300 0.250000 0.539379P 0.610700 0.750000 0.460621CELL_PARAMETERS (angstrom)6.460131 0.000000 0.0000000.000000 3.509322 0.0000000.000000 0.000000 8.687298K_POINTS (automatic)8 8 8 0 0 0
B. HfP2.nscf.in &CONTROLcalculation =’nscf’prefix = ’HfP2’outdir = ’./bin’pseudo_dir = ’./PP/’verbosity=’high’/&systemibrav = 0nat = 12ntyp = 2ecutwfc = 50 !Rybergoccupations = ’smearing’smearing = ’gaussian’degauss = 0.01nosym = .TRUE.nbnd = 120!SOCnoncolin = .FALSE.lspinorb = .FALSE.starting_magnetization(1) = 0starting_magnetization(2) = 0/&ELECTRONS mixing_beta = 0.495conv_thr = 1.0d-6mixing_mode = ’TF’diagonalization= ’david’/ATOMIC_SPECIESP 30.974 P.upfHf 178.49 Hf.upfATOMIC_POSITIONS (crystal)Hf 0.222920 0.750000 0.335788Hf 0.777080 0.250000 0.664212Hf 0.277080 0.250000 0.835788Hf 0.722920 0.750000 0.164212P 0.092791 0.750000 0.642458P 0.907209 0.250000 0.357542P 0.407209 0.250000 0.142458P 0.592791 0.750000 0.857542P 0.110700 0.750000 0.039379P 0.889300 0.250000 0.960621P 0.389300 0.250000 0.539379P 0.610700 0.750000 0.460621CELL_PARAMETERS (angstrom)6.460131 0.000000 0.0000000.000000 3.509322 0.0000000.000000 0.000000 8.687298K_POINTS (crystal)5120.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.12500000 10.00000000 0.00000000 0.25000000 10.00000000 0.00000000 0.37500000 10.00000000 0.00000000 0.50000000 10.00000000 0.00000000 0.62500000 10.00000000 0.00000000 0.75000000 10.00000000 0.00000000 0.87500000 10.00000000 0.12500000 0.00000000 10.00000000 0.12500000 0.12500000 10.00000000 0.12500000 0.25000000 10.00000000 0.12500000 0.37500000 10.00000000 0.12500000 0.50000000 10.00000000 0.12500000 0.62500000 10.00000000 0.12500000 0.75000000 10.00000000 0.12500000 0.87500000 10.00000000 0.25000000 0.00000000 10.00000000 0.25000000 0.12500000 10.00000000 0.25000000 0.25000000 10.00000000 0.25000000 0.37500000 10.00000000 0.25000000 0.50000000 10.00000000 0.25000000 0.62500000 10.00000000 0.25000000 0.75000000 10.00000000 0.25000000 0.87500000 10.00000000 0.37500000 0.00000000 10.00000000 0.37500000 0.12500000 10.00000000 0.37500000 0.25000000 10.00000000 0.37500000 0.37500000 10.00000000 0.37500000 0.50000000 10.00000000 0.37500000 0.62500000 10.00000000 0.37500000 0.75000000 10.00000000 0.37500000 0.87500000 1 C. HfP2.win write_hr = truewrite_xyz = truespinors = falsenum_wann = 120num_iter = 500!trial_step = 100!!! 13.3711!min of outer window!dis_win_min = 10.0!dis_win_max = 16.0!inner!dis_froz_min = 12!dis_froz_max = 14begin unit_cell_cart6.460131 0.000000 0.0000000.000000 3.509322 0.0000000.000000 0.000000 8.687298end unit_cell_cartbegin atoms_fracHf 0.222920 0.750000 0.335788Hf 0.777080 0.250000 0.664212Hf 0.277080 0.250000 0.835788Hf 0.722920 0.750000 0.164212P 0.092791 0.750000 0.642458P 0.907209 0.250000 0.357542P 0.407209 0.250000 0.142458P 0.592791 0.750000 0.857542P 0.110700 0.750000 0.039379P 0.889300 0.250000 0.960621P 0.389300 0.250000 0.539379P 0.610700 0.750000 0.460621end atoms_fracbegin projectionsrandom!Hf:s;dz2;dxz;dyz;dxy!P:s;pz;px;pyend projectionsmp_grid = 8 8 8begin kpoints0.00000000 0.00000000 0.000000000.00000000 0.00000000 0.125000000.00000000 0.00000000 0.25000000 XII. APPENDIX:
HfP A. TA.scf.in &CONTROLcalculation =’scf’prefix = ’TA’outdir = ’./bin’pseudo_dir = ’./PP/’verbosity=’high’/&systemibrav = 0nat = 4ntyp = 2ecutwfc =55 !Rybergecutrho =550occupations = ’smearing’smearing = ’mv’degauss = 0.002 !SOCnoncolin = .TRUE.lspinorb = .TRUE.starting_magnetization(1) = 0starting_magnetization(2) = 0/&ELECTRONSconv_thr = 1.0d-7mixing_beta = 0.495diagonalization= ’david’adaptive_thr=.true./ATOMIC_SPECIESTa 180.94788 Ta_ONCV_PBE_fr.upfAs 74.9216 As_ONCV_PBE_fr.upfATOMIC_POSITIONS (crystal)Ta 0.25000 0.75000 0.50000Ta 0.00000 0.00000 0.00000As 0.66700 0.16700 0.33400As 0.41700 0.41700 0.83400CELL_PARAMETERS (angstrom)3.437000 -0.000000 -0.000000-0.000000 3.437000 0.000000-1.718500 -1.718500 5.828000K_POINTS (automatic)8 8 8 0 0 0 B. TA.nscf.in &CONTROLcalculation =’nscf’prefix = ’TA’outdir = ’./bin’pseudo_dir = ’./PP/’verbosity=’high’/&systemibrav = 0nat = 4ntyp = 2ecutwfc =55 !Rybergecutrho =550!occupations = ’fixed’occupations = ’smearing’smearing = ’mv’degauss = 0.002nosym = .true.nbnd = 120!SOCnoncolin = .TRUE.lspinorb = .TRUE.starting_magnetization(1) = 0 starting_magnetization(2) = 0/&ELECTRONSconv_thr = 1.0d-7mixing_beta = 0.495diagonalization= ’david’adaptive_thr=.true./ATOMIC_SPECIESTa 180.94788 Ta_ONCV_PBE_fr.upfAs 74.9216 As_ONCV_PBE_fr.upfATOMIC_POSITIONS (crystal)Ta 0.25000 0.75000 0.50000Ta 0.00000 0.00000 0.00000As 0.66700 0.16700 0.33400As 0.41700 0.41700 0.83400CELL_PARAMETERS (angstrom)3.437000 -0.000000 -0.000000-0.000000 3.437000 0.000000-1.718500 -1.718500 5.828000K_POINTS (crystal)640.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.25000000 10.00000000 0.00000000 0.50000000 10.00000000 0.00000000 0.75000000 10.00000000 0.25000000 0.00000000 10.00000000 0.25000000 0.25000000 10.00000000 0.25000000 0.50000000 10.00000000 0.25000000 0.75000000 10.00000000 0.50000000 0.00000000 10.00000000 0.50000000 0.25000000 10.00000000 0.50000000 0.50000000 10.00000000 0.50000000 0.75000000 10.00000000 0.75000000 0.00000000 10.00000000 0.75000000 0.25000000 10.00000000 0.75000000 0.50000000 10.00000000 0.75000000 0.75000000 10.25000000 0.00000000 0.00000000 10.25000000 0.00000000 0.25000000 10.25000000 0.00000000 0.50000000 10.25000000 0.00000000 0.75000000 10.25000000 0.25000000 0.00000000 10.25000000 0.25000000 0.25000000 10.25000000 0.25000000 0.50000000 10.25000000 0.25000000 0.75000000 10.25000000 0.50000000 0.00000000 10.25000000 0.50000000 0.25000000 10.25000000 0.50000000 0.50000000 10.25000000 0.50000000 0.75000000 10.25000000 0.75000000 0.00000000 10.25000000 0.75000000 0.25000000 10.25000000 0.75000000 0.50000000 10.25000000 0.75000000 0.75000000 10.50000000 0.00000000 0.00000000 1 C. TA.win write_hr = .TRUE.write_xyz = .TRUE.!wannier_plot = .TRUE.spinors = .TRUE.num_wann = 120dis_num_iter=1000!trial_step=50num_iter = 200!guiding_centres = .TRUE.!exclude_bands: 41-120begin unit_cell_cart3.437000 -0.000000 -0.000000-0.000000 3.437000 0.000000-1.718500 -1.718500 5.828000end unit_cell_cartbegin atoms_fracTa 0.25000 0.75000 0.50000Ta 0.00000 0.00000 0.00000As 0.66700 0.16700 0.33400As 0.41700 0.41700 0.83400end atoms_fracbegin projectionsrandom end projectionsmp_grid = 4 4 4begin kpoints0.00000000 0.00000000 0.000000000.00000000 0.00000000 0.250000000.00000000 0.00000000 0.500000000.00000000 0.00000000 0.750000000.00000000 0.25000000 0.000000000.00000000 0.25000000 0.250000000.00000000 0.25000000 0.500000000.00000000 0.25000000 0.750000000.00000000 0.50000000 0.000000000.00000000 0.50000000 0.250000000.00000000 0.50000000 0.500000000.00000000 0.50000000 0.750000000.00000000 0.75000000 0.000000000.00000000 0.75000000 0.250000000.00000000 0.75000000 0.500000000.00000000 0.75000000 0.750000000.25000000 0.00000000 0.000000000.25000000 0.00000000 0.250000000.25000000 0.00000000 0.500000000.25000000 0.00000000 0.750000000.25000000 0.25000000 0.000000000.25000000 0.25000000 0.250000000.25000000 0.25000000 0.500000000.25000000 0.25000000 0.750000000.25000000 0.50000000 0.000000000.25000000 0.50000000 0.250000000.25000000 0.50000000 0.500000000.25000000 0.50000000 0.750000000.25000000 0.75000000 0.000000000.25000000 0.75000000 0.250000000.25000000 0.75000000 0.500000000.25000000 0.75000000 0.750000000.50000000 0.00000000 0.000000000.50000000 0.00000000 0.250000000.50000000 0.00000000 0.500000000.50000000 0.00000000 0.750000000.50000000 0.25000000 0.000000000.50000000 0.25000000 0.250000000.50000000 0.25000000 0.500000000.50000000 0.25000000 0.750000000.50000000 0.50000000 0.000000000.50000000 0.50000000 0.250000000.50000000 0.50000000 0.500000000.50000000 0.50000000 0.750000000.50000000 0.75000000 0.000000000.50000000 0.75000000 0.250000000.50000000 0.75000000 0.500000000.50000000 0.75000000 0.750000000.75000000 0.00000000 0.000000000.75000000 0.00000000 0.250000000.75000000 0.00000000 0.500000000.75000000 0.00000000 0.750000000.75000000 0.25000000 0.000000000.75000000 0.25000000 0.250000000.75000000 0.25000000 0.500000000.75000000 0.25000000 0.750000000.75000000 0.50000000 0.000000000.75000000 0.50000000 0.250000000.75000000 0.50000000 0.500000000.75000000 0.50000000 0.750000000.75000000 0.75000000 0.000000000.75000000 0.75000000 0.250000009