The Augmented Spherical Wave Package
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1 Hands on Session II Institut für Physik, Universität Augsburg Electronic Structure in a Nutshell
2 Outline Organization of the ASW Package 1 Organization of the ASW Package Distribution Data Files 2
3 Outline Organization of the ASW Package 1 Organization of the ASW Package Distribution Data Files 2
4 Outline Organization of the ASW Package Distribution Data Files 1 Organization of the ASW Package Distribution Data Files 2
5 Distribution Data Files Main Programs and Shell Scripts I mnmpr.x machine parameters mnsym.x symmetry check of the crystal structure = mnmpr.run = mnsym.run mnhlp.x fully commented shell script mnscl.x setup of supercells ˆ= mnsym.x with HELP=T = mnscl.run
6 Distribution Data Files Main Programs and Shell Scripts II mnpac.x optimal interstitial sites and atomic sphere radii = mnpac.run mnscf.x = mnscf.run self-consistent field calculation partial charges, magn. moments, partial DOS, total energies... mnbnd.x band structure mndos.x partial DOS = mnbnd.run = mnscf.run ˆ= mnscf.x with SAVDOS=T, QUIT=BND
7 Distribution Data Files Main Programs and Shell Scripts III mnall.x self-consistent field calculation + band structure + DOS, COOP, Fermi surface = mnscf.run, mnbnd.run mnopt.x optical spectra = mnscf.run ˆ= mnscf.x with SAVOPT=T, QUIT=BND
8 Distribution Data Files Main Programs and Shell Scripts IV upctr updates values of specific tokens in CTRL upshl updates shell scripts mn*.x monic monitores progress of convergence (susan in elder versions) o2log removes information of intermediate iterations from output files
9 Distribution Data Files Plot Programs and Shell Scripts I plstr.x crystal structure plxcr.x crystal structure = plstr.run RasMol XCrysDen
10 Distribution Data Files Plot Programs and Shell Scripts II plbnd.x (weighted) band structure pldos.x (partial) densities of states (DOS) plcop.x (partial) crystal orbital overlap pop. (COOP) = plbnd.run gnuplot, L A T E X = pldos.run gnuplot, L A T E X = plcop.run gnuplot, L A T E X
11 Distribution Data Files Plot Programs and Shell Scripts III plfrm.x Fermi surface plopt.x optical spectra plrho.x electron density, Laplacian, and potential XCrysDen = plopt.run gnuplot, L A T E X = plrho.run gnuplot
12 Outline Organization of the ASW Package Distribution Data Files 1 Organization of the ASW Package Distribution Data Files 2
13 Data files I Organization of the ASW Package Distribution Data Files README general information INSTALL installation guide COPYRIGHT copyright information LICENCE licence information
14 Data files II Organization of the ASW Package Distribution Data Files CTRL = main and only input file for all main programs contains information about, inter alia crystal structure constituing atoms (type and positions) symmetry lines options and control parameters non-relativistic scalar-relativistic spin-degenerate spin-polarized Brillouin-zone sampling scheme and number of k-points LDA/GGA-parametrization all other files are automatically created and deleted
15 Data files III Organization of the ASW Package Distribution Data Files CALL, CBAK backup copies of CTRL CNEW updated copy of CTRL as created by mnpac.run
16 Data files IV Organization of the ASW Package Distribution Data Files HELP full list of categories and tokens generated by setting HELP=T and running any of the main programs SPCGRP full list of space groups and generators generated by setting HELP=T and running any of the main programs
17 Data files V Organization of the ASW Package Distribution Data Files Part of file HELP category IO token HELP= of cast logical Switch to print HELP file token SHOW= of cast logical Switch to echo CTRL file to output token VERBOS= of cast integer Verbosity level for printing of output token CLEAN= of cast logical Switch to shrink atomic files after convergence token WRITE= of cast character Name of file to which a copy of CTRL file is written token EXTENS= of cast character Default extension for all files besides CTRL file
18 Data files VI Organization of the ASW Package Distribution Data Files Beginning of file SPCGRP SPCGRP-file for ASW-2.3 Lat PG SG O SG-Symbol Generators tri 1 1 P1 E tri 2 2 P-1 I sm 3 3 P2 R2Y sm 3 3 P121 R2Y sm 3 4 P2_1 R2Y:T(0,1/2,0) sm 3 4 P12_11 R2Y:T(0,1/2,0) cm 3 5 C2 R2Y cm 3 5 A2 R2Y cm 3 5 I2 R2Y cm 3 5 C121 R2Y cm 3 5 A121 R2Y cm 3 5 I121 R2Y
19 Data files VII Organization of the ASW Package Distribution Data Files atomic files = named after entries in CTRL all information about an atom (e.g. atomic number, electron density, potential) outsym, outscf, outbnd, outdos,... output files from main programs MIX = unformatted contains information needed for convergence acceleration EIGE, EIGV, EIGVC, EIGVO = unformatted temporary files used for the Brillouin zone integration and the Fermi surface
20 Data files VIII Organization of the ASW Package Distribution Data Files STRU, STRX crystal structure information FREE electron density, Laplacian, and potential of overlapping free atoms RHO electron density, Laplacian, and potential
21 Data files IX Organization of the ASW Package Distribution Data Files BNDE band structure (E(k)) BNDV eigenvectors DOS partial densities of states COOP crystal orbital overlap population = unformatted = unformatted = unformatted
22 Data files X Organization of the ASW Package Distribution Data Files FERM Fermi surface OPT optical conductivity = unformatted bnd.tex, dos.tex, coop.tex, opt.tex L A T E X files produced by the plot programs bnd.ps, dos.ps, coop.ps, opt.ps, rho.ps, blk.ps postscript files produced by the plot programs and gnuplot
23 Outline Organization of the ASW Package 1 Organization of the ASW Package Distribution Data Files 2
24 Preparing for the Application Create a directory tree create e.g. /home/user/appl/fes2 create e.g. /home/user/appl/fes2/nm (iron pyrite) (spin-deg. calcs.) A minimum CTRL file HEADER FeS2 sc VERSION ASW-2.3 STRUC ALAT= CLASS ATOM=FE Z=26 ATOM=S Z=16 SITE CARTP=T ATOM=FE POS= ATOM=S POS= SYMGRP GENPOS=T SGSYM=Pa-3
25 Preparing for the Application Create a directory tree create e.g. /home/user/appl/fes2 create e.g. /home/user/appl/fes2/nm (iron pyrite) (spin-deg. calcs.) A minimum CTRL file HEADER FeS2 sc VERSION ASW-2.3 STRUC ALAT= CLASS ATOM=FE Z=26 ATOM=S Z=16 SITE CARTP=T ATOM=FE POS= ATOM=S POS= SYMGRP GENPOS=T SGSYM=Pa-3
26 A Standard CTRL File I HEADER FeS2 sc data by E. D. Stevens, M. L. DeLucia, and P. Coppens, Inorg. Chem. 19, 813 (1980). VERSION ASW-2.3 IO HELP=F SHOW=T VERBOS=30 CLEAN=T OPTIONS REL=T OVLCHK=T STRUC ALAT= CNTR=P CLASS ATOM=FE Z=26 R= LMXL=2 CONF= QVAL= ATOM=S Z=16 R= LMXL=2 CONF= QVAL= SITE CARTP=T ATOM=FE POS= ATOM=FE POS= ATOM=FE POS= ATOM=FE POS=
27 A Standard CTRL File II ATOM=S POS= ATOM=S POS= ATOM=S POS= ATOM=S POS= ATOM=S POS= ATOM=S POS= ATOM=S POS= ATOM=S POS= SYMGRP ENVEL EKAP= BZSMP NKBAB=6 BZINT=LTM EMIN=-1.0 EMAX=1.5 NDOS=2500 NORD=3 WIDTH=0.01 SAVDOS=F SAVCOOP=F SAVFERM=F CHARGE NETA=2 EETA= SAVRHO=T CONTROL START= QUIT= FREE=F NITBND=99 CNVG=1.0D-08 CNVGET=1.0D-08 NITATM=50 CNVGQA=1.0D-10 MIXING NMIXB=5 BETAB=0.5 INCBB=T NMIXA=5 BETAA=0.5...
28 A Standard CTRL File III SYMLIN PLOT NPAN=6 NPTS=400 ORBWGT=F CARTE=F LABEL=R ENDPT= LABEL=g ENDPT= LABEL=X ENDPT= LABEL=M ENDPT= LABEL=R ENDPT= LABEL=X ENDPT= LABEL=M ENDPT= CARTV=T ORIGIN= RPLOT1= RPLOT2= RPLOT3= NPDIV1=100 NPDIV2=100
29 Plotting the Crystal Structure Pyrite Pa 3 (T 6 h ) NaCl structure sublattices occupied by iron sulfur pairs sulfur pairs 111 axes rotated FeS 6 octahedra
30 Plotting the Crystal Structure z j z J J J J J J J z J z? J J? j JJ ~ J j J z? J z? J JJ J JJ J JJ z j z Figure: 2D analogon
31 Plotting the Crystal Structure Pyrite open crystal structure space filling with only Fe and S spheres = large sphere overlaps
32 Checking the Atomic Sphere Overlap From the output of mnsym.x Check overlap of atomic spheres for OVLCHK=T:... ib jb cl1 cl2 tau(jb)-tau(ib) dist sumrs ovlp */dist */r1 */r2 1 6 FE S !!! 1 8 FE S !!! 1 9 FE S !!! 1 10 FE S !!! 1 11 FE S !!! 1 12 FE S !!!... ib jb cl1 cl2 tau(jb)-tau(ib) dist sumrs ovlp */dist */r1 */r2 5 2 S FE !!! 5 3 S FE !!! 5 4 S FE !!! 5 7 S S ! in atomic units The overlap limits are not fulfilled!
33 Running the Packing Routine: mnpac.x Fill Large Voids of Open Structures check space filling within the allowed overlaps find positions for empty spheres determine the maximally allowed sphere radii repeat until complete space filling is achieved write result to file CNEW Completing the Space Filling Space can be filled to 62.9% without empty spheres. Space can be filled to 75.7% with 1 empty sphere class(es). Space can be filled to 104.0% with 2 empty sphere class(es).
34 Filling Space Organization of the ASW Package
35 The Updated CTRL File I Category CLASS CLASS ATOM=FE Z=26 R= LMXL=2 CONF= QVAL= ATOM=S Z=16 R= LMXL=2 CONF= QVAL= ATOM=E1 Z= 0 R= LMXL=1 CONF=1 2 3 QVAL= ATOM=E2 Z= 0 R= LMXL=1 CONF=1 2 3 QVAL=
36 The Updated CTRL File II Category SITE SITE CARTP=T ATOM=E1 POS= ATOM=E1 POS= ATOM=E1 POS= ATOM=E1 POS= ATOM=E1 POS= ATOM=E1 POS= ATOM=E1 POS= ATOM=E1 POS= ATOM=E2 POS= ATOM=E2 POS= ATOM=E2 POS= ATOM=E2 POS= ATOM=E2 POS= ATOM=E2 POS=
37 Running the Main Programs Complete set of calculations: mnall.x scf-cycle + band structure + DOS, COOP, Fermi surface Generated by Shell Script monic ASW-2.3, program MNSCF started on asterix at Fri, 19 Jan 2007, 15:19:46. Calculation converged after 11 iteration(s). Start of Iteration irreducible k-points generated from 1331 ( 11, 11, 11). Fermi energy - MTZ = Ryd. The system is a semiconductor: Indirect band gap = Ryd = ev Mean-square residual: D-21 Total free atom energies : Ryd Total variational energy : Ryd Cohesive energy : Ryd qdiff = < ediff = < ASW-2.3, program MNSCF ended on asterix at Fri, 19 Jan 2007, 15:54:18.
38 ..... u. u u u.. Organization of the ASW Package Running the Plot Programs I Band Structure: plbnd.x/plbnd.run 5 0 k z R (E - E V ) (ev) k x? M X k y -15 R Γ X M R X M
39 Running the Plot Programs II Densities of States: pldos.x/pldos.run Fe 3d S 3s S 3p DOS (1/eV) (E - E V ) (ev)
40 Running the Plot Programs III Partial Densities of States: pldos.x/pldos.run DOS (1/eV) Fe 3d t 2g Fe 3d e g Crystal field splitting Fe 3d in octahedron: t 2g and e g states without rotation (E - E V ) (ev) with rotation R(23)(1,1,0) *R(17)(0,0,1)
41 Running the Plot Programs III Partial Densities of States: pldos.x/pldos.run DOS (1/eV) Fe 3d t 2g Fe 3d e g Crystal field splitting Fe 3d in octahedron: t 2g and e g states without rotation (E - E V ) (ev) with rotation R(23)(1,1,0) *R(17)(0,0,1)
42 Running the Plot Programs IV Partial Densities of States: pldos.x/pldos.run DOS (1/eV) S 3p x, 3p y S 3p z (E - E V ) (ev) Crystal field splitting S 3p: p x /p y vs. p z states without rotation with rotation R8(-1,1,0) R(45)(-1,1,0)
43 Running the Plot Programs IV Partial Densities of States: pldos.x/pldos.run DOS (1/eV) S 3p x, 3p y S 3p z (E - E V ) (ev) Crystal field splitting S 3p: p x /p y vs. p z states without rotation with rotation R8(-1,1,0) R(45)(-1,1,0)
44 Running the Plot Programs V Valence Electron Density: plrho.x/plrho.run ρ v / a.u
45 Running the Plot Programs VI Difference Valence Electron Density: plrho.x/plrho.run ρ v / a.u
46 Running the Plot Programs VII Laplacian of Electron Density: plrho.x/plrho.run - 2 ρ / a.u
47 Running the Plot Programs VIII Potential: plrho.x/plrho.run v / a.u
48 Optimizing the Lattice Constant I Bulk Modulus: plblk.x/plblk.run V 0 = a B 3 E 0 = Ryd B 0 = GPa E (Ryd) V (a B )
49 Optimizing the Lattice Constant II Lattice Constant NCPP Zeng and Holzwarth FPLO Opahle et al CRYSTAL98 Muscat et al CASTEP Muscat et al FPASW present exp. Finklea et al exp. Will et al exp. Stevens et al. 91
50 Optimizing the Lattice Constant III Bulk Modulus 187 LMTO Nguyen-Manh et al FPLO Opahle et al CRYSTAL98 Muscat et al CASTEP Muscat et al FPASW present 148 exp. Drickamer et al exp. Will et al exp. Chattopadhyay and von Schnering exp. Fujii et al exp. Jephcoat and Olson exp. Ahrens and Jeanloz exp. Blachnik et al. 98
51 From Atoms to Solids E (Ryd) V (a B 3 )
52 Optimizing the Sulfur Position I Frozen Phonon Calculation E (Ryd) x S
53 Optimizing the Sulfur Position II Frozen Phonon Calculation Sulfur Position NCPP Zeng and Holzwarth FPLO Opahle et al CRYSTAL98 Muscat et al CASTEP Muscat et al FPASW present exp. Finklea et al exp. Will et al exp. Stevens et al. 91
54 Organization of the ASW Package Sphere Geometry Optimization (SGO) sphere packing (mnpac.run) Complete set of calculations: mnall.x self-consistent field calculation band structure, DOS, COOP, FS Analyze results check output (use monic or edit) use rotated reference frames for plotting weighted band structures and partial DOS
55 Appendix Further Reading Further Reading I V. Eyert The Augmented Spherical Wave Method An Extended User Guide. V. Eyert, K.-H. Höck, S. Fiechter, and H. Tributsch Electronic structure of FeS 2 : The crucial role of electron-lattice interaction Phys. Rev. B 57, 6350 (1998) V. Eyert Basic notions and applications of the augmented spherical wave method Int. J. Quantum Chem. 77, 1007 (2000)
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