<div dir="ltr"><pre style="white-space:pre-wrap"><pre style="white-space:pre-wrap"><pre style="white-space:pre-wrap">Dear all,</pre><pre style="white-space:pre-wrap">(sorry! Since pre- mail has been garbled, it is sent once again. )</pre>
<pre style="white-space:pre-wrap">I have a problem.</pre><pre style="white-space:pre-wrap"><pre style="white-space:pre-wrap;font-size:11px">My problem of the 16 atom supercell system ( one-dimension system ), I am trying to vc-relax.</pre>
<span style="font-size:11px">
</span><pre style="white-space:pre-wrap;font-size:11px">First, when it calculates in a supercell, is it amusing that pressure is applied from a vacuum layer? (in my calculation, vacuums layer is x and y)
</pre><div style="font-size:11px">Then, if cell_dofree = 'xyz' is used, a vacuum layer will become small rapidly. </div><pre style="white-space:pre-wrap;font-size:11px">Does my calculation have any problems? <br>
</pre><pre style="white-space:pre-wrap;font-size:11px"><br></pre><pre style="white-space:pre-wrap;font-size:11px">Thanks,</pre><pre style="white-space:pre-wrap;font-size:11px">REI</pre></pre>---input----</pre><pre style="white-space:pre-wrap">
&control
calculation='vc-relax'
! restart_mode='restart',
tprnfor = .true.
tstress = .true.
prefix='110',
pseudo_dir = './',
outdir='./'
forc_conv_thr = 1.d-6
etot_conv_thr = 1.d-7,
nstep =100000
/
&system
ibrav=6,
celldm(1) = 40.50311907 ,
celldm(3) = 0.180919129 ,
! celldm(3) = 4.362274784 ,
nat= 14,
ntyp= 2,
ecutwfc =80.0,
/
&electrons
diagonalization = 'cg'
electron_maxstep = 100
conv_thr = 1.0d-12,
mixing_beta = 0.2,
/
&ions
bfgs_ndim = 3,
/
&cell
cell_dofree = 'xyz' ,
press_conv_thr=0.1
/
ATOMIC_SPECIES
Si 28.086 Si.pz-vbc.UPF
H 1.00782503207 H.pz-vbc.UPF
ATOMIC_POSITIONS bohr
Si 6.680764370 8.898916109 5.986070989
Si 9.029846753 5.231537887 5.363083201
Si 6.680057629 1.564614309 5.986065052
Si 4.221207325 8.899147367 2.313388654
Si 1.871413129 5.232223481 2.936367832
Si 4.220504860 1.564853884 2.313381924
H 8.432421873 11.126743390 6.027800731
H 2.468854211 -0.662974560 2.271647941
H 2.469974729 11.127305994 2.271650709
H 8.431281864 -0.663551556 6.027799087
H -0.711612701 5.232463267 1.803772875
H 1.465680126 5.232255329 5.753598846
H 11.612877425 5.231282938 6.495661694
H 9.435578196 5.231491779 2.545852436
K_POINTS AUTOMATIC
1 1 16 0 0 0
<br></pre><pre style="white-space:pre-wrap">----out---</pre><pre style="white-space:pre-wrap">End of self-consistent calculation (1st)<br></pre><pre style="white-space:pre-wrap"><br></pre><pre style="white-space:pre-wrap">
Forces acting on atoms (Ry/au):
Total force = 0.003197 Total SCF correction = 0.000003
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= -0.04
-0.00000100 0.00000000 -0.00000056 -0.15 0.00 -0.08
0.00000000 -0.00000123 0.00000000 0.00 -0.18 0.00
-0.00000056 0.00000000 0.00000137 -0.08 0.00 0.20
CELL_PARAMETERS (alat= 40.50311907)
0.999975086 0.000000000 0.000000000
0.000000000 0.999969153 0.000000000
0.000000000 0.000000000 0.180925314</pre><pre style="white-space:pre-wrap">End of self-consistent calculation (23st)</pre><div> Forces acting on atoms (Ry/au):
Total force = 0.005428 Total SCF correction = 0.000022
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 0.39
0.00000356 0.00000000 -0.00000051 0.52 0.00 -0.07
0.00000000 0.00000351 0.00000000 0.00 0.52 0.00
-0.00000051 0.00000000 0.00000096 -0.07 0.00 0.14
CELL_PARAMETERS (alat= 40.50311907)
0.805107566 0.000000000 0.000000000
0.000000000 0.809022136 0.000000000
0.000000000 0.000000000 0.181542885</div></pre></div>