diamond Si ISMEAR = 0; SIGMA = 0.1; ENMAX = 240 IBRION = 2; ISIF=3 ; NSW=15 EDIFF = 0.1E-04 EDIFFG = -0.01 IBRION=2 conjugate-gradient algorithm. ISIF=3 change...
3 KB (499 words) - 08:32, 14 November 2019
H2O vibration PREC = A # IBRION = 1 ; NSW = 10 ; NFREE = 2 ; EDIFFG = -1E-4 ENMAX = 400 ISMEAR = 0 # Gaussian smearing IBRION = 6 # finite differences...
2 KB (268 words) - 13:46, 14 November 2019
SIGMA = 0.1; NSW = 10; IBRION = 2 ISIF = 2 EDIFFG = -0.0001 10 relaxation steps (NSW=10). Conjugate-gradient algorithm (IBRION=2). Relaxation only of internal...
2 KB (300 words) - 08:33, 14 November 2019
smearing ISPIN = 2 ! spin polarized calculation NSW = 5 ! 5 ionic steps IBRION = 2 ! use the conjugate gradient algorithm Gamma-point only 0 Monkhorst...
4 KB (669 words) - 14:16, 14 November 2019
0.125 0.375 -0.25 System = beta Si ISMEAR = 0; SIGMA = 0.1; ENMAX = 240 IBRION=2; ISIF=3 ; NSW=15 EDIFF = 0.1E-04 EDIFFG = -0.01 k-points 0 Monkhorst Pack...
878 bytes (177 words) - 08:34, 14 November 2019
precision ENMAX = 400 ! cutoff should be set manually ISMEAR = 0 ; SIGMA = 0.1 IBRION = 1 ! use DIIS algorithm to converge NFREE = 2 ! 2 independent degrees...
2 KB (311 words) - 13:46, 14 November 2019
LORBIT = 11 k-points 0 Monkhorst Pack 21 21 21 0 0 0 Perform a static (NSW=0, IBRION=-1) self consistent calculation for the DOS (the DOS is found in the DOSCAR...
2 KB (368 words) - 13:24, 14 November 2019
completely. SYSTEM = CO molecule in a box ISMEAR = 0 ! Gaussian smearing IBRION = 5 ! calculate second derivatives, Hessian matrix, and phonon frequencies...
2 KB (386 words) - 11:00, 13 November 2019
molecule in a box ISMEAR = 0 ! Gaussian smearing NSW = 5 ! 5 ionic steps IBRION = 2 ! use the conjugate gradient algorithm Gamma-point only 0 Monkhorst...
3 KB (447 words) - 13:18, 14 November 2019
manually ISMEAR = 0 ; SIGMA = 0.1 ISYM = 0 ! strongly recommended for MD IBRION = 0 ! molecular dynamics NSW = 100 ! 100 steps POTIM = 1.0 ! timestep...
2 KB (446 words) - 13:46, 14 November 2019
25000000 0.66666667 0.33333333 0.75000000 IVDW = 20 LVDW_EWALD =.TRUE. NSW = 1 IBRION = 2 ISIF = 4 PREC = Accurate EDIFFG = 1e-5 LWAVE = .FALSE. LCHARG = .FALSE...
3 KB (565 words) - 13:25, 14 November 2019
2 ; SIGMA = 0.2 ALGO = Fast EDIFF = 1E-6 dynamic: NSW = 100 POTIM = 0.8 IBRION = 1 Same INCAR file as for Ni 100 surface relaxation, but spin polarization...
3 KB (458 words) - 13:56, 14 November 2019
3layers ISTART = 0 EDIFF = 1e-6 # electronic convergence PREC = Normal IBRION = 1 # DIIS algorithm POTIM = 0.5 NSW = 20 EDIFFG = -0.01 # max forces: 0...
14 KB (2,126 words) - 10:00, 14 November 2019
dielectric tensor #IBRION = 8 ## As an alternative to LEPSILON = .TRUE. ## you might try the following: #LCALCEPS = .TRUE. ## and: #IBRION = 6 #NFREE = 2 KPOINTS...
14 KB (2,054 words) - 13:21, 14 November 2019
33333333 0.66666667 0.25000000 IVDW = 202 LVDWEXPANSION =.TRUE. NSW = 1 IBRION = 2 ISIF = 4 PREC = Accurate EDIFFG = 1e-5 LWAVE = .FALSE. LCHARG = .FALSE...
4 KB (630 words) - 13:25, 14 November 2019
25000000 0.33333333 0.66666667 0.25000000 IVDW = 20 LVDW_EWALD =.TRUE. NSW = 1 IBRION = 2 ISIF = 4 PREC = Accurate EDIFFG = 1e-5 LWAVE = .FALSE. LCHARG = .FALSE...
4 KB (662 words) - 13:25, 14 November 2019
= 2 ; SIGMA = 0.2 ALGO= Fast EDIFF = 1E-6 dynamic: NSW=100 POTIM = 0.2 IBRION = 1 K-Points 0 Monkhorst-Pack 9 9 1 0 0 0 Two additional atom types (C and...
3 KB (541 words) - 09:55, 14 November 2019
version which is significantly faster than the standard version. ISMEAR = 0 IBRION = 0 MDALGO = 2 ISIF = 2 SMASS = 1.0 SIGMA = 0.1 LREAL = Auto ALGO = VeryFast...
14 KB (2,278 words) - 09:43, 14 November 2019
Fast EDIFF = 1E-6 spin: ISPIN=2 MAGMOM = 5*1 dynamic: NSW = 100 POTIM = 0.8 IBRION = 1 Initial charge-density in startjob from overlapping atoms. Default energy...
5 KB (796 words) - 13:55, 14 November 2019
############################# MD setting ##################################### IBRION=0 # MD simulation NSW=1000 # number of steps POTIM=1 # integration step...
10 KB (1,608 words) - 09:44, 14 November 2019
