http://mcloud-doc.lonxun.com/wiki/ 2026-04-23T05:10:55+00:00 http://mcloud-doc.lonxun.com/wiki/ http://mcloud-doc.lonxun.com/wiki/_media/logo.png text/html 2024-02-04T08:54:39+00:00 Anonymous (anonymous@undisclosed.example.com) http://mcloud-doc.lonxun.com/wiki/pwmat/demo/bandsctructure?rev=1707036879&do=diff Bandsctructure calculation Bandstructure calculation for Si Input files atom.config 2 LATTICE 0.00000000 2.71535000 2.71535000 2.71535000 0.00000000 2.71535000 2.71535000 2.71535000 0.00000000 POSITION 14 0.00000000 0.00000000 0.00000000 0 0 0 14 0.25000000 0.25000000 0.25000000 0 0 0 text/html 2024-02-04T09:30:03+00:00 Anonymous (anonymous@undisclosed.example.com) http://mcloud-doc.lonxun.com/wiki/pwmat/demo/csr?rev=1707039003&do=diff Charge system relaxation calculation Relaxation for C-doped BN system Input files atom.config 72 LATTICE 14.99639988 0.00000000 0.00000000 -7.49819994 12.98726326 0.00000000 0.00000000 0.00000000 20.00000000 POSITION 5 0.05556000 0.11111000 0.25000000 1 1 1 5 0.22221999 0.11111000 0.25000000 1 1 1 5 0.38888998 0.11111000 0.25000000 1 1 1 ... 7 0.61111000 0.88889008 0.25000000 1 1 1 … text/html 2024-02-04T10:02:51+00:00 Anonymous (anonymous@undisclosed.example.com) http://mcloud-doc.lonxun.com/wiki/pwmat/demo/dimer?rev=1707040971&do=diff Dimer method to calculate saddle point H diffusion in a frozen Ir lattice Input files atom.config 5 LATTICE 3.84347853 0.00000000 0.00000000 0.00000000 3.84347853 0.00000000 0.00000000 0.00000000 3.84347853 POSITION 77 0.12500000 0.12500000 0.12500000 0 0 0 77 0.12500937 0.63473653 0.63473930 1 1 1 77 0.63473766 0.12500788 0.63474031 1 1 1 77 0.63473926 0.63473848 0.12501068 1 1 1 1 … text/html 2024-02-04T09:50:57+00:00 Anonymous (anonymous@undisclosed.example.com) http://mcloud-doc.lonxun.com/wiki/pwmat/demo/dipole1?rev=1707040257&do=diff Transition dipole moment calculation exclude local field Transition dipole moment calculaton in CsPbI3. There are four steps, the first step is “SCF” calculation, the second is “NONSCF” calculation, the third is “DOS” calculation, and the fourth step is to process the data with TDM.x tool. text/html 2024-02-04T09:54:48+00:00 Anonymous (anonymous@undisclosed.example.com) http://mcloud-doc.lonxun.com/wiki/pwmat/demo/dipole2?rev=1707040488&do=diff Transition dipole moment calculation include local field Transition dipole moment calculaton in CsPbI3. There are four steps, the first step is “SCF” calculation, the second is “NONSCF” calculation, the third is “MOMENT” calculation, and the fourth step is to process the data with TDM.x tool. text/html 2024-02-04T08:49:09+00:00 Anonymous (anonymous@undisclosed.example.com) http://mcloud-doc.lonxun.com/wiki/pwmat/demo/dos?rev=1707036549&do=diff DOS calculation DOS calculation for Si Input files atom.config 2 LATTICE 0.00000000 2.71535000 2.71535000 2.71535000 0.00000000 2.71535000 2.71535000 2.71535000 0.00000000 POSITION 14 0.00000000 0.00000000 0.00000000 0 0 0 14 0.25000000 0.25000000 0.25000000 0 0 0 text/html 2024-02-04T09:10:38+00:00 Anonymous (anonymous@undisclosed.example.com) http://mcloud-doc.lonxun.com/wiki/pwmat/demo/hseband?rev=1707037838&do=diff HSE bandsctructure calculation HSE bandstructure calculation for AsGa Input files atom.config 2 LATTICE 0.00000000 2.71535000 2.71535000 2.71535000 0.00000000 2.71535000 2.71535000 2.71535000 0.00000000 POSITION 14 0.00000000 0.00000000 0.00000000 0 0 0 14 0.25000000 0.25000000 0.25000000 0 0 0 text/html 2024-02-04T09:26:48+00:00 Anonymous (anonymous@undisclosed.example.com) http://mcloud-doc.lonxun.com/wiki/pwmat/demo/hserelax?rev=1707038808&do=diff HSE Relaxation calculation HSE Relaxation calculation for GaAs Input files atom.config 8 LATTICE 5.65315000 0.00000000 0.00000000 0.00000000 5.65315000 0.00000000 0.00000000 0.00000000 5.65315000 POSITION 31 0.01000000 0.00000000 0.00000000 1 1 1 31 0.00000000 0.50000000 0.50000000 1 1 1 31 0.50000000 0.00000000 0.50000000 1 1 1 31 0.50000000 0.50000000 0.00000000 1 1 1 33 0.2500000… text/html 2024-02-04T08:59:05+00:00 Anonymous (anonymous@undisclosed.example.com) http://mcloud-doc.lonxun.com/wiki/pwmat/demo/hsescf?rev=1707037145&do=diff HSE SCF calculation HSE SCF calculation for GaAs Input files atom.config 8 LATTICE 5.65315000 0.00000000 0.00000000 0.00000000 5.65315000 0.00000000 0.00000000 0.00000000 5.65315000 POSITION 31 0.00000000 0.00000000 0.00000000 0 0 0 31 0.00000000 0.50000000 0.50000000 0 0 0 31 0.50000000 0.00000000 0.50000000 0 0 0 31 0.50000000 0.50000000 0.00000000 0 0 0 33 0.25000000 0.250000… text/html 2024-02-04T09:32:07+00:00 Anonymous (anonymous@undisclosed.example.com) http://mcloud-doc.lonxun.com/wiki/pwmat/demo/md?rev=1707039127&do=diff Ab Initio Molecular Dynamics Ab Initio Molecular Dynamics calculation for Cu-Au alloy Input files atom.config 32 LATTICE 7.68000000 0.00000000 0.00000000 0.00000000 7.68000000 0.00000000 0.00000000 0.00000000 7.68000000 POSITION 79 0.25000000 0.25000000 0.00000000 1 1 1 79 0.00000000 0.25000000 0.75000000 1 1 1 79 0.75000000 0.25000000 0.50000000 1 1 1 ... 29 0.25000000 0.50000000 0.750… text/html 2024-02-04T10:00:23+00:00 Anonymous (anonymous@undisclosed.example.com) http://mcloud-doc.lonxun.com/wiki/pwmat/demo/neb?rev=1707040823&do=diff NEB (nudged elastic band) calculation The diffusion barrier for Li on graphene. There are three steps, the first step is “RELAX” calculation for initial and final states, the second is “SCF” calculation, and the third is “NEB” calculation.$$eV/\text{\AA}$$$$eV/\text{\AA}^2$$$$\cos{\theta}$$ text/html 2024-02-04T04:08:49+00:00 Anonymous (anonymous@undisclosed.example.com) http://mcloud-doc.lonxun.com/wiki/pwmat/demo/scf?rev=1707019729&do=diff SCF calculation SCF calculation for Si Input files atom.config 2 LATTICE 0.00000000 2.71535000 2.71535000 2.71535000 0.00000000 2.71535000 2.71535000 2.71535000 0.00000000 POSITION 14 0.00000000 0.00000000 0.00000000 0 0 0 14 0.25000000 0.25000000 0.25000000 0 0 0 text/html 2024-02-04T09:42:59+00:00 Anonymous (anonymous@undisclosed.example.com) http://mcloud-doc.lonxun.com/wiki/pwmat/demo/soc?rev=1707039779&do=diff Spin-orbit coupling bandstructure calculation without magnetic moment Spin-orbit coupling bandstructure calculation without magnetic moment for GaAs There are two steps, the first step is SCF calculation, and the second is NONSCF calculation. First Step: SCF calculation text/html 2024-02-04T09:45:47+00:00 Anonymous (anonymous@undisclosed.example.com) http://mcloud-doc.lonxun.com/wiki/pwmat/demo/soc_nolinear?rev=1707039947&do=diff Spin-orbit coupling with noncollinear magnetization calculation Spin-orbit coupling with noncollinear magnetization scf calculation for Fe Input files atom.config 1 LATTICE 1.43407025 1.43407025 1.43407025 -1.43407025 1.43407025 1.43407025 -1.43407025 -1.43407025 1.43407025 POSITION 26 0.00000000 0.00000000 0.00000000 0 0 0 MAGNETIC_XYZ 26 0 0 6 text/html 2024-02-04T09:35:30+00:00 Anonymous (anonymous@undisclosed.example.com) http://mcloud-doc.lonxun.com/wiki/pwmat/demo/spin?rev=1707039330&do=diff Spin-polarized calculation Spin-polarized calculation for Ni Input files atom.config 1 LATTICE 0.00000000 1.76200000 1.76200000 1.76200000 0.00000000 1.76200000 1.76200000 1.76200000 0.00000000 POSITION 28 0.00000000 0.00000000 0.00000000 0 0 0 text/html 2024-02-04T09:22:14+00:00 Anonymous (anonymous@undisclosed.example.com) http://mcloud-doc.lonxun.com/wiki/pwmat/demo/strucopt1?rev=1707038534&do=diff Crystal Structure Optimization (only relax atomic position) RELAXATION calculation for Si, only relax atomic postion Input files atom.config 2 LATTICE 0.00000000 2.73899206 2.73899206 2.73899206 0.00000000 2.73899206 2.73899206 2.73899206 0.00000000 POSITION 14 0.00000000 0.00000000 0.00000000 0 0 0 #Zatom x1 x2 x3 imv1 imv2 imv3 14 0.25000000 0.23000000 0.25000000 1 1 1 text/html 2024-02-04T09:25:04+00:00 Anonymous (anonymous@undisclosed.example.com) http://mcloud-doc.lonxun.com/wiki/pwmat/demo/strucopt2?rev=1707038704&do=diff Crystal Structure Optimization (both atomic position and cell shape) RELAXATION calculation for graphene, both relax atomic postion and cell shape Input files atom.config 4 LATTICE 2.46596583 0.00000000 0.00000000 -1.23298291 2.13558905 0.00000000 0.00000000 0.00000000 6.41151115 POSITION 6 0.00000000 0.00000000 0.75000000 1 1 1 6 0.66667000 0.33333000 0.75000000 1 1 1 6 0.00000000 0.00000000 0.2500… text/html 2024-02-04T09:47:46+00:00 Anonymous (anonymous@undisclosed.example.com) http://mcloud-doc.lonxun.com/wiki/pwmat/demo/u?rev=1707040066&do=diff DFT+U Calculation DFT+U calculation for NiO Input files atom.config 4 Lattice vector 4.1700000000 2.0850000000 2.0850000000 2.0850000000 4.1700000000 2.0850000000 2.0850000000 2.0850000000 4.1700000000 Position, move_x, move_y, move_z 28 0.000000000000 0.000000000000 0.000000000000 0 0 0 28 0.500000000000 0.500000000000 0.500000000000 0 0 0 8 0.250000000000 0.250000000000 0.25000000000…