ionizing / rsgrad

A VASP calculation monitor. Written in Rust

Introduction

rsgrad is an open-source command-line tool to help VASP players play better with VASP.
rsgrad is written proudly in pure Rust.

Now rsgrad provides several features:

1. Track the relaxation and MD (molecular dynamics) progress;
2. Calculate and visualize the DOS (density of states) and pDOS (projected DOS);
3. Plot and visualize the band structure and fat band structure;
4. Save the frames with given MD or relaxation trajectory;
5. Calculate charge density difference;
6. Analyze the vibration eigen values and eigen vectors;
7. Plot the wave function at given bands in real-space;
8. Plot the wave function at given bands in real-space then integrate it over specified plane;
9. Plot and visualize the work function;
10. Split POSCAR;
    Convert between fractional coordinates and Cartesian coordinates;
    Format POSCAR;
11. Generate POTCAR according to POSCAR;
12. Calculate Transition Dipole Moment;
13. Calculate band gap and print locations of CBM and VBM.

Wish you have a good time with rsgrad ^_^

Documents

Please read the rsgrad's book for documentation.

rsgrad's Issues

Add more comments in the source code

Maybe it would be more clear and more understandable if there are more comments in the source code, especially files in the vasp_parser directory.

Can not correctly read abnormal terminated OUTCAR

thread 'main' panicked at src/vasp_parsers/outcar.rs:181:9:
assertion left == right failed: Init failed due to incomplete OUTCAR: cputimev.len() = 37 != 38
left: 37
right: 38
stack backtrace:
0: 0x55c0f6022215 - <std::sys_common::backtrace::_print::DisplayBacktrace as core::fmt::Display>::fmt::h1e1a1972118942ad
1: 0x55c0f604b44b - core::fmt::write::hc090a2ffd6b28c4a
2: 0x55c0f601f35f - std::io::Write::write_fmt::h8898bac6ff039a23
3: 0x55c0f6021fee - std::sys_common::backtrace::print::ha96650907276675e
4: 0x55c0f6023459 - std::panicking::default_hook::{{closure}}::h215c2a0a8346e0e0
5: 0x55c0f602319d - std::panicking::default_hook::h207342be97478370
6: 0x55c0f60238f3 - std::panicking::rust_panic_with_hook::hac8bdceee1e4fe2c
7: 0x55c0f60237d4 - std::panicking::begin_panic_handler::{{closure}}::h00d785e82757ce3c
8: 0x55c0f60226d9 - std::sys_common::backtrace::__rust_end_short_backtrace::h1628d957bcd06996
9: 0x55c0f6023507 - rust_begin_unwind
10: 0x55c0f5c2b2c3 - core::panicking::panic_fmt::hdc63834ffaaefae5
11: 0x55c0f5c2b6df - core::panicking::assert_failed_inner::hda4754f94c1c1cb1
12: 0x55c0f5c2069f - core::panicking::assert_failed::h16f920584301709e
13: 0x55c0f5d66a31 - rsgrad::vasp_parsers::outcar::Outcar::from_file::h32aed19639b7a02c
14: 0x55c0f5d5b198 - <rsgrad::commands::rlx::Rlx as rsgrad::cli::OptProcess>::process::h618ef540f27ab766
15: 0x55c0f5c2dc3f - rsgrad::cli::run::h37828720236563e5
16: 0x55c0f5c2d78b - rsgrad::main::h55a6b52e627803a9
17: 0x55c0f5c2bc63 - std::sys_common::backtrace::__rust_begin_short_backtrace::h60afcb835f1104fb
18: 0x55c0f5c2bafd - std::rt::lang_start::{{closure}}::h8a1ca9bd1beea3f1
19: 0x55c0f60167e0 - std::rt::lang_start_internal::h3ed4fe7b2f419135
20: 0x55c0f5c2d8a5 - main
21: 0x7f63dd295555 - __libc_start_main
22: 0x55c0f5c2b9f0 -
23: 0x0 -

OUTCAR.txt

`workfunc` may fail on `LNONCOLLINEAR=T` systems.

The LOCPOT produced by -ncl version of VASP adds extra data on the tail of each local potential dataset, which leads to inconsistent data.len() with ngrid.prod().

Add atom sort function in the order of positions to make NEB preparation easier

Maximum force does not read correctly

OUTCAR.txt
POSCAR.txt

I think cgrad gives the correct force:

   1 Energy:-1268.30125  Log|dE|: 3.1  SCF: 51  Avf|F|: 0.048  Max|F|: 0.151  AtomInd:128z  Time: 48.67
   2 Energy:-1268.30533  Log|dE|:-2.4  SCF:  6  Avf|F|: 0.036  Max|F|: 0.215  AtomInd:132z  Time:  4.99
   3 Energy:-1268.30507  Log|dE|:-3.6  SCF: 10  Avf|F|: 0.041  Max|F|: 0.287  AtomInd:132z  Time:  8.26
   4 Energy:-1268.30770  Log|dE|:-2.6  SCF:  9  Avf|F|: 0.036  Max|F|: 0.123  AtomInd: 84z  Time:  7.05
   5 Energy:-1268.31102  Log|dE|:-2.5  SCF:  6  Avf|F|: 0.045  Max|F|: 0.168  AtomInd:138x  Time:  5.20

I wrote a quick script to verify this:

     1  -1268.23086765  10)      0.151413
     2  -1268.23502776  13)      0.214847
     3  -1268.23461562  14)      0.286599
     4  -1268.23711316  14)      0.122645
     5  -1268.23991888  9)       0.168318

This is the results from rsgrad rlx:

  #Step  TOTEN_z/eV LgdE   Fmax #SCF Time/m Mag/muB
      1 -1268.23087  3.1  0.071   51  50.06   NoMag
      2 -1268.23503 -2.4  0.034    6   6.10   NoMag
      3 -1268.23462 -3.4  0.048   10   9.37   NoMag
      4 -1268.23711 -2.6  0.059    9   8.16   NoMag
      5 -1268.23992 -2.6  0.081    6   6.31   NoMag

`chg` get wrong length from POSCAR with extra-long axis.

`pot` may fail with complain about Error: missing field `PAW_PBE``

`pot` may fail with complain about "Error: missing field `PAW_PBE`"

$ rsgrad pot
[2024-07-08T01:53:14Z INFO  rsgrad::settings] Reading rsgrad settings from "/Users/xxx/.rsgrad.toml" ...
Error: missing field `PAW_PBE`

Add unitary transform for wavefunctions in `WAVECAR`

Implementing Linear-Tetrahedron integration algorithm

Theory

References:

• http://staff.ustc.edu.cn/~zqj/posts/LinearTetrahedronMethod/
• https://wiki.fysik.dtu.dk/ase/_modules/ase/dft/dos.html#linear_tetrahedron_integration
• https://mitsuaki1987.github.io/libtetrabz/index_ja.html
• https://github.com/QEF/q-e/blob/master/PW/src/tetra.f90