PWmat
We provide some large physical systems which can be run with PWmat on Mstation in an impressive performance! You can download the files and recompute them on the Mstation. With these examples, we want you can get a well understanding for the using of PWmat.
 System
Psudopotential
Total Time/s

Num of

steps

spin
Ecut/Ryd

Num of

electrons

N123
Rho_error
Additional Setting
C_Si_256_256
uspp-gbrv-pbe
498
13
1
40
2048
96,96,96
2E-5

C_Si_255_256
uspp-gbrv-pbe
782
21
1
40
2044
96,96,96
2E-5
C_Si_256_255uspp-gbrv-pbe
783
21
1
40
2044
96,96,96
2E-5
C_Si_300_300
uspp-soft-pbe
837
15
1
40
2400
84,84,84
2E-5write2memory = 0
H_O_736_368
uspp-gbrv-pbe
4534
22
1
40
2944
136,136,136
2E-5
Si_512
uspp-gbrv-pbe
824
13
1
40
2048
120,120,120
2E-5
Si_511
uspp-gbrv-pbe
1029
16
1
40
2044
120,120,120
2E-5
C_800
uspp-soft-pbe
4843
22
1
25
3200
212,212,64
2E-5

write2memory = 0

num_blocked_psi = 10

V_686
uspp-gbrv-pbe
4960
16
1
30
8918
100,100,100
2E-5

write2memory = 0

num_blocked_psi = 20