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4. Files and Program
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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
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. Generate case.inst (instgen_lapw)
5. scfmonitor_lapw
6. Check parallel execution (testpara_lapw)
7. Check parallel execution of lapw1 (testpara1_lapw)
8. Check parallel execution of lapw2 (testpara2_lapw)
9. grepline_lapw
10. initso_lapw
11. oldvec2vec_lapw
3. Structure optimization
1. Lattice parameters (Volume or c/a)
2. Minimization of internal parameters (min_lapw)
4. Parallel Execution
1. k-Point Parallelization
2. Fine grained 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
5. Getting on-line help
6. Interface scripts
1. eplot_lapw
2. dosplot_lapw
3. specplot_lapw
4. rhoplot_lapw
5. opticplot_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. LAPW1
1. Execution
2. Dimensioning parameters
3. Input
3. LAPWSO
1. Execution
2. Dimensioning parameters
3. Input
4. LAPW2
1. Execution
2. Dimensioning parameters
3. Input
5. SUMPARA
1. Execution
2. Dimensioning parameters
6. LAPWDM
1. Execution
2. Dimensioning parameters
3. Input
7. 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)
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. Dimensioning parameters
3. Input
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. ELNES
1. Execution
1. Execution of the shell script elnes
2. Sequential execution of the programs
2. Dimensioning parameters
3. Input
12. OPTIMIZE
1. Execution
2. Input
13. ELAST
1. Execution
14. MINI
1. Execution
2. Dimensioning parameters
3. Input
15. OPTIC
1. Execution
2. Dimensioning parameters
3. Input
16. JOINT
1. Execution
2. Dimensioning parameters
3. Input
17. KRAM
1. Execution
2. Dimensioning parameters
3. Input
18. FSGEN
9. Utility Programs
1. afminput
1. Execution
2. Dimensioning parameters
2. clmcopy
1. Execution
2. Dimensioning parameters
3. Input
3. reformat
4. hex2rhomb and rhomb_in5
5. eosfit
6. spacegroup
7. analyse
8.
StructGen
of
w2web
9. Visualization
1. BALSAC
2. XCrysDen
10. Examples
1. TiC
2. FCC Nickel
3. Rutile
Dieter Kvasnicka
2001-12-05
(nmod=3)
of w2web