The goal of this project dftworks is to employ Rust as the programming language to implement a plane-wave pseudopotential density functional theory simulation package.
- Main program: pw
- Testing: test_example
- Library: all others
just docker-build
just docker-run
If you are running macOS, Linux, or another Unix-like Operating Systems, to set up the Rust working environment, please run the following command in your terminal and then follow the on-screen instructions.
curl --proto '=https' --tlsv1.2 -sSf https://sh.rustup.rs | sh
All Rust development tools will be installed to the ~/.cargo/bin directory which needs to be added to the definition of the environmental variable PATH. This can be done by adding the following line to ~/.bash_profile.
export PATH=~/.cargo/bin:$PATH
Running source ~/.bash_profile will update PATH.
git clone https://github.com/dftworks/dftworks.git
- lapack
- blas
- fftw
Spglib is used for finding and handling crystal symmetries. It should be installed into the directory /opt/spglib/lib. If the library is installed in other directories, the library location specified in symmetry/build.rs should be updated.
The Rust crate hdf5 0.8.1 requires HDF5 version 1.10.
In the directory dftworks, run the following command.
cargo build --release
This will download the dependency modules and compile the code to generate the executable pw in the directory target/release.
In the directory test_example/si-oncv/scf, run the following command.
../../../target/release/pw
which will give the following output:
------------------------------ control parameters ------------------------------
restart = false
spin_scheme = nonspin
pot_scheme = upf
eigen_solver = pcg
energy_conv_eps = 1.000E-6 eV
eig_conv_eps = 1.000E-6 eV
scf_harris = false
scf_max_iter = 60
scf_min_iter = 1
smearing_scheme = mp2
temperature = 0 K
ecut = 600.000 eV
ecutrho = 2400.000 eV
nband = 8
scf_rho_mix_scheme = broyden
scf_rho_mix_alpha = 0.8
scf_rho_mix_beta = 0.01
geom_optim_cell = true
geom_optim_scheme = diis
geom_optim_history_steps = 4
geom_optim_max_steps = 1
geom_optim_alpha = 0.7
geom_optim_force_tolerance = 0.01 eV/A
geom_optim_stress_tolerance = 0.05 kbar
Si1 : pot/Si-sr.upf
-------------------------------- k-points (fractional) ---------------------------------
nkpt = 8
index k1 k2 k3 degeneracy
1 0.000000000000 0.000000000000 0.000000000000 1
2 0.500000000000 0.000000000000 0.000000000000 1
3 0.000000000000 0.500000000000 0.000000000000 1
4 0.500000000000 0.500000000000 0.000000000000 1
5 0.000000000000 0.000000000000 0.500000000000 1
6 0.500000000000 0.000000000000 0.500000000000 1
7 0.000000000000 0.500000000000 0.500000000000 1
8 0.500000000000 0.500000000000 0.500000000000 1
FFTGrid : 32 x 32 x 32
npw_rho = 10777
---------------------------------- crystal structure -----------------------------------
lattice_vectors
a = 0.000000000000 2.710178582861 2.710178607242
b = 2.710178612667 0.000000000000 2.710178685276
c = 2.710178688029 2.710178736976 0.000000000000
natoms = 2
atom_positions
fractional cartesian (A)
1 Si1 : -0.125000415419 -0.124999840723 -0.125000173733 -0.677544701766 -0.677546261687 -0.677545355754
2 Si1 : 0.124999795051 0.125000071769 0.124999616576 0.677543817946 0.677543070384 0.677544300624
Si1 : [1, 2]
load charge density from out.scf.rho
initial_charge = 7.999999999999934
#step: geom-1
eps(eV) Fermi(eV) charge Eharris(Ry) Escf(Ry) dE(eV)
1: 1.000E-2 6.656E0 8.000000E0 -1.567798259749E1 -1.567481336904E1 4.312E-2
2: 1.000E-3 6.647E0 8.000000E0 -1.568376954563E1 -1.568686918077E1 4.217E-2
3: 1.000E-4 6.641E0 8.000000E0 -1.568479022338E1 -1.568664437326E1 2.523E-2
4: 1.000E-6 6.641E0 8.000000E0 -1.568514354165E1 -1.568645460218E1 1.784E-2
5: 1.000E-6 6.641E0 8.000000E0 -1.568514826851E1 -1.568621031783E1 1.445E-2
6: 1.000E-6 6.641E0 8.000000E0 -1.568514654946E1 -1.568526448899E1 1.605E-3
7: 2.006E-7 6.641E0 8.000000E0 -1.568514383192E1 -1.568517069180E1 3.654E-4
8: 4.568E-8 6.641E0 8.000000E0 -1.568514270512E1 -1.568508615225E1 7.694E-4
9: 9.618E-8 6.641E0 8.000000E0 -1.568514267187E1 -1.568513790637E1 6.484E-5
10: 8.105E-9 6.641E0 8.000000E0 -1.568514277341E1 -1.568514142638E1 1.833E-5
11: 2.291E-9 6.641E0 8.000000E0 -1.568514277682E1 -1.568514205071E1 9.879E-6
12: 1.235E-9 6.641E0 8.000000E0 -1.568514277693E1 -1.568514324159E1 6.322E-6
13: 7.903E-10 6.641E0 8.000000E0 -1.568514277701E1 -1.568514256470E1 2.889E-6
14: 3.611E-10 6.641E0 8.000000E0 -1.568514277705E1 -1.568514297279E1 2.663E-6
15: 3.329E-10 6.641E0 8.000000E0 -1.568514277708E1 -1.568514263767E1 1.897E-6
16: 2.371E-10 6.641E0 8.000000E0 -1.568514277709E1 -1.568514282775E1 6.891E-7
scf_convergence_success
kpoint-1 npws = 1363
k_frac = [ 0.00000000, 0.00000000, 0.00000000 ]
k_cart = [ 0.00000000, 0.00000000, 0.00000000 ] (1/a0)
1 -5.713884 2.000000
2 6.417600 2.000000
3 6.417601 2.000000
4 6.417606 2.000000
5 8.847432 0.000000
6 8.847437 0.000000
7 8.847442 0.000000
8 9.596031 0.000000
kpoint-2 npws = 1350
k_frac = [ 0.50000000, 0.00000000, 0.00000000 ]
k_cart = [ -0.30670661, 0.30670661, 0.30670660 ] (1/a0)
1 -3.327425 2.000000
2 -0.751176 2.000000
3 5.157486 2.000000
4 5.157488 2.000000
5 7.783598 0.000000
6 9.637182 0.000000
7 9.637190 0.000000
8 13.687437 0.000000
kpoint-3 npws = 1350
k_frac = [ 0.00000000, 0.50000000, 0.00000000 ]
k_cart = [ 0.30670660, -0.30670660, 0.30670660 ] (1/a0)
1 -3.327427 2.000000
2 -0.751172 2.000000
3 5.157485 2.000000
4 5.157488 2.000000
5 7.783581 0.000000
6 9.637190 0.000000
7 9.637194 0.000000
8 13.687441 0.000000
kpoint-4 npws = 1338
k_frac = [ 0.50000000, 0.50000000, 0.00000000 ]
k_cart = [ -0.00000001, 0.00000001, 0.61341320 ] (1/a0)
1 -1.514199 2.000000
2 -1.514198 2.000000
3 3.431573 2.000000
4 3.431573 2.000000
5 6.865178 0.000000
6 6.865179 0.000000
7 16.428217 0.000000
8 17.749600 0.000000
kpoint-5 npws = 1350
k_frac = [ 0.00000000, 0.00000000, 0.50000000 ]
k_cart = [ 0.30670660, 0.30670659, -0.30670659 ] (1/a0)
1 -3.327428 2.000000
2 -0.751170 2.000000
3 5.157485 2.000000
4 5.157487 2.000000
5 7.783581 0.000000
6 9.637191 0.000000
7 9.637193 0.000000
8 13.687435 0.000000
kpoint-6 npws = 1338
k_frac = [ 0.50000000, 0.00000000, 0.50000000 ]
k_cart = [ -0.00000002, 0.61341320, 0.00000002 ] (1/a0)
1 -1.514199 2.000000
2 -1.514198 2.000000
3 3.431572 2.000000
4 3.431573 2.000000
5 6.865179 0.000000
6 6.865179 0.000000
7 16.428297 0.000000
8 16.428326 0.000000
kpoint-7 npws = 1338
k_frac = [ 0.00000000, 0.50000000, 0.50000000 ]
k_cart = [ 0.61341320, -0.00000001, 0.00000001 ] (1/a0)
1 -1.514199 2.000000
2 -1.514198 2.000000
3 3.431573 2.000000
4 3.431573 2.000000
5 6.865177 0.000000
6 6.865180 0.000000
7 16.428216 0.000000
8 17.749827 0.000000
kpoint-8 npws = 1350
k_frac = [ 0.50000000, 0.50000000, 0.50000000 ]
k_cart = [ 0.30670659, 0.30670660, 0.30670661 ] (1/a0)
1 -3.327426 2.000000
2 -0.751174 2.000000
3 5.157485 2.000000
4 5.157489 2.000000
5 7.783597 0.000000
6 9.637181 0.000000
7 9.637191 0.000000
8 13.687438 0.000000
---------------- total-force (cartesian) (eV/A) ---------------- ------------- atomic-positions (cartesian) (A) -------------
1 Si1 : -0.000050 -0.000014 0.000019 -0.677545 -0.677546 -0.677545
2 Si1 : 0.000004 0.000017 -0.000031 0.677544 0.677543 0.677544
---------------------------- local -----------------------------
1 Si1 : 0.000023 -0.000051 -0.000021
2 Si1 : -0.000026 -0.000049 -0.000009
-------------------------- non-local ---------------------------
1 Si1 : -0.000050 0.000038 0.000028
2 Si1 : 0.000007 0.000066 -0.000011
---------------------------- Ewald -----------------------------
1 Si1 : -0.000023 0.000000 0.000011
2 Si1 : 0.000023 -0.000000 -0.000011
----------------------------- nlcc -----------------------------
1 Si1 : 0.000000 0.000000 0.000000
2 Si1 : 0.000000 0.000000 0.000000
------------------------------------ stress (kbar) -------------------------------------
total
| 70.330635 -0.000231 -0.000071 |
| -0.000232 70.330614 0.000349 |
| -0.000072 0.000347 70.330668 |
kinetic
| 2399.334464 0.000087 -0.000044 |
| 0.000087 2399.334495 -0.000204 |
| -0.000044 -0.000204 2399.334443 |
Hartree
| 228.697100 -0.000138 0.000006 |
| -0.000138 228.697102 0.000331 |
| 0.000006 0.000331 228.697101 |
xc
| -809.374507 0.000000 0.000000 |
| 0.000000 -809.374507 0.000000 |
| 0.000000 0.000000 -809.374507 |
xc_nlcc
| 0.000000 0.000000 0.000000 |
| 0.000000 0.000000 0.000000 |
| 0.000000 0.000000 0.000000 |
local
| -1098.457253 0.001189 -0.000084 |
| 0.001189 -1098.457289 -0.002953 |
| -0.000084 -0.002953 -1098.457174 |
non-local
| 2421.558370 -0.000165 0.000059 |
| -0.000165 2421.558338 0.000471 |
| 0.000058 0.000469 2421.558351 |
Ewald
| -3071.427539 -0.001204 -0.000008 |
| -0.001204 -3071.427524 0.002705 |
| -0.000008 0.002705 -3071.427546 |
geom_exit_max_steps_reached : 1
-------------------------------------- statistics --------------------------------------
Total : 9.77 seconds 0.00 hours
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