mirror of https://github.com/abinit/abinit.git
69 lines
1.6 KiB
Plaintext
69 lines
1.6 KiB
Plaintext
|
|
ndtset 3
|
|
densty 0.0 0.0
|
|
|
|
!Unit cell
|
|
natom 2
|
|
ntypat 2
|
|
typat 1 2
|
|
znucl 5 7
|
|
acell 4.734737864632 4.734737864632 25.00000
|
|
angdeg 90.00 90.00 120.0
|
|
xred:
|
|
0.3333333333 0.6666666667 0.0000000000
|
|
0.6666666667 0.3333333333 0.0000000000
|
|
xred+
|
|
0.0000000000 0.0000000000 0.0001000000
|
|
0.0000000000 0.0000000000 0.0000000000
|
|
|
|
!avoid errors and speed-up conv
|
|
chksymbreak 0
|
|
chksymtnons 0
|
|
|
|
!k-point grid
|
|
kptopt 1
|
|
ngkpt 1 6 1
|
|
nshiftk 1
|
|
shiftk 0 0 0
|
|
|
|
!Convergence parameters
|
|
ecut 48.0
|
|
tolwfr 1.d-10
|
|
nstep 50
|
|
|
|
!XC used
|
|
ixc 7
|
|
|
|
!bands
|
|
nband 6
|
|
|
|
! 2D Beigi CUT-OFF
|
|
icutcoul 2
|
|
vcutgeo 1 1 0
|
|
|
|
pp_dirpath "$ABI_PSPDIR/Psdj_nc_sr_04_pw_std_psp8"
|
|
pseudos "B.psp8, N.psp8"
|
|
|
|
#%%<BEGIN TEST_INFO>
|
|
#%% [setup]
|
|
#%% executable = abinit
|
|
#%% [files]
|
|
#%% files_to_test =
|
|
#%% t132.abo, tolnlines = 200, tolabs = 1.100e-06, tolrel = 1.100e-01
|
|
#%% [paral_info]
|
|
#%% max_nprocs = 1
|
|
#%% [extra_info]
|
|
#%% keywords = NC,2D
|
|
#%% authors = B. Guster
|
|
#%% description =
|
|
#%% h-BN single layer using 2D cut-off method of Beigi :
|
|
#%% compute the first order derivative of the total energy
|
|
#%% With delta(xred)=0.0002, one gets delta(etot)/delta(xred)=-0,0050208160
|
|
#%% With delta(xred)=0.0001, one gets delta(etot)/delta(xred)=-0,0050213750
|
|
#%% The combination of both results, in a higher-order finite difference
|
|
#%% formula gives -0,0050215613 . The direct computation of forces
|
|
#%% at the target geometry gives -0,0050217263 when converged values are used.
|
|
#%% The agreement falls within (6) digits of the finite-difference result.
|
|
#%%<END TEST_INFO>
|
|
|