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4 Files and Program
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usersguide
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3 Quick Start
Contents
2 Detailed description of the files and programs of the
WIEN2k
package
Subsections
4 Files and Program Flow
1 Flow of input and output files
2 Input/Output files
3 The case.struct.file
4 The case.scf file
5 Flow of programs
1 Core, semi-core and valence states
2 Spin-polarized calculation
3 Fixed-spin-moment (FSM) calculations
4 Antiferromagnetic (AFM) calculations
5 Spin-orbit interaction
6 Orbital potentials
7 Exact-exchange and Hybrid functionals for correlated electrons
8 modified Becke-Johnson potential (mBJ) for band gaps
5 Shell scripts
1 Job control
1 Main execution script (x_lapw)
2 Job control for initialization (init_lapw)
3 Job control for iteration (run_lapw or runsp_lapw)
2 Utility scripts
1 Save a calculation (save_lapw)
2 Restoring a calculation (restore_lapw)
3 Remove unnecessary files (clean_lapw)
4 Migrate a case to/from a remote computer (migrate_lapw)
5 Generate case.inst (instgen_lapw)
6 Set R-MT values in your case.struct file (setrmt_lapw)
7 Create case.int file (for DOS) (configure_int_lapw)
8 Check for running WIEN jobs (check_lapw)
9 Cancel (kill) running WIEN jobs (cancel_lapw)
10 Extract critical points from a Bader analysis (extractaim_lapw)
11 scfmonitor_lapw
12 analyse_lapw
13 Check parallel execution (testpara_lapw)
14 Check parallel execution of lapw1 (testpara1_lapw)
15 Check parallel execution of lapw2 (testpara2_lapw)
16 grepline_lapw
17 initso_lapw
18 vec2old_lapw
19 clmextrapol_lapw
3 Structure optimization
1 Lattice parameters (Volume, c/a, lattice parameters)
1 Package optimize
2 Package 2Doptimize
2 Minimization of internal parameters (min_lapw)
4 Phonon calculations
1 init_phonon_lapw
2 analyse_phonon_lapw
5 Parallel Execution
1 k-Point Parallelization
2 MPI parallelization
3 How to use
WIEN2k
as a parallel program
4 The
.machines
file
5 How the list of k-points is split
6 Flow chart of the parallel scripts
7 On the fine grained parallelization
6 Getting on-line help
7 Interface scripts
1 eplot_lapw
2 parabolfit_lapw
3 dosplot_lapw
4 dosplot2_lapw
5 Curve_lapw
6 specplot_lapw
7 rhoplot_lapw
8 opticplot_lapw
9 addjoint-updn_lapw
6 Initialization
1 NN
1 Execution
2 SGROUP
1 Execution
3 SYMMETRY
1 Execution
4 LSTART
1 Execution
2 Dimensioning parameters
3 Input
5 KGEN
1 Execution
2 Dimensioning parameters
6 DSTART
1 Execution
2 Dimensioning parameters
7 SCF cycle
1 LAPW0
1 Execution
2 Dimensioning parameters
3 Input
2 ORB
1 Execution
2 Dimensioning parameters
3 Input
1 Input for all potentials
2 Input for LDA+U (nmod=1)
3 Input for Orbital Polarization (nmod=2)
4 Input for interaction with
(nmod=3)
3 LAPW1
1 Execution
2 Dimensioning parameters
3 Input
4 LAPWSO
1 Execution
2 Dimensioning parameters
3 Input
5 LAPW2
1 Execution
2 Dimensioning parameters
3 Input
6 SUMPARA
1 Execution
2 Dimensioning parameters
7 LAPWDM
1 Execution
2 Dimensioning parameters
3 Input
8 LCORE
1 Execution
2 Dimensioning parameters
3 Input
9 MIXER
1 Execution
2 Dimensioning parameters
3 Input
8 Analysis, Properties and Optimization
1 TETRA
1 Execution
2 Dimensioning parameters
3 Input
2 QTL
1 Execution
2 Input
3 Output
3 SPAGHETTI
1 Execution
2 Input
4 IRREP
1 Execution
2 Dimensioning parameters
5 LAPW3
1 Execution
2 Dimensioning parameters
6 LAPW5
1 Execution
2 Dimensioning parameters
3 Input
7 AIM
1 Execution
2 Dimensioning parameters
3 Input
8 LAPW7
1 Execution
2 Dimensioning parameters
3 Input
9 FILTVEC
1 Execution
2 Dimensioning parameters
3 Input
10 XSPEC
1 Execution
1 Execution of the shell script xspec
2 Sequential execution of the programs
2 Dimensioning parameters
3 Input
11 TELNES3
1 Execution
1 Execution
2 Input
3 Practical considerations
4 Files
12 BROADENING
1 Execution
1 Execution
2 Input
13 OPTIMIZE
1 Execution
2 Input
14 ELAST
1 Execution
15 MINI
1 Execution
2 Dimensioning parameters
3 Input
16 OPTIC
1 Execution
2 Dimensioning parameters
3 Input
17 JOINT
1 Execution
2 Dimensioning parameters
3 Input
18 KRAM
1 Execution
2 Dimensioning parameters
3 Input
19 DIPAN
1 Execution
2 Dimensioning parameters
3 Input
20 FSGEN
9 Utility Programs
1 symmetso
1 Execution
2 pairhess
1 Execution
2 Dimensioning parameters
3 Input
3 eigenhess
4 patchsymm
1 Execution
5 afminput
1 Execution
2 Dimensioning parameters
6 clmcopy
1 Execution
2 Dimensioning parameters
3 Input
7 reformat
8 hex2rhomb and rhomb_in5
9 plane
10 add_columns
11 clminter
12 eosfit
13 eosfit6
14 spacegroup
15 join_vectorfiles
16 arrows
17 xyz2struct
18 cif2struct
19 struct2cif
20
StructGen
of
w2web
21 supercell
1 Execution
22 structeditor
1 Execution
23 Visualization
1 BALSAC
2 XCrysDen
24 Unsupported software
10 Examples
1 TiC
2 FCC Nickel
3 Rutile
4 supercell calc
5 Further examples
pblaha 2011-03-22
(nmod=3)