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<p>Good evening,</p>
<p>I am confused on the rules for the quotes. The below is another
file I used for calculation (a vx-relax, which is why I left some
of those fields for the previously posted input file), which ran
just fine. In this one, I did not use quotes around many of the
items in &system and it ran just fine. I am certainly happy to
try the suggested fixes, but I assumed the quotes are not
necessary based on the successful execution of the below file? <br>
</p>
<p>&CONTROL<br>
calculation = "vc-relax"<br>
outdir='/p/work1/workspace/molt/Espresso_Test',<br>
pseudo_dir = '~/Espresso_PP/',<br>
restart_mode = "from_scratch"<br>
/<br>
&system<br>
input_dft=pbe,<br>
ibrav = 1,<br>
celldm(1) = 7.969,<br>
nat = 8,<br>
ntyp = 2,<br>
nbnd = 72,<br>
ecutwfc = 80.0,<br>
occupations = 'smearing',<br>
smearing = 'fd',<br>
degauss = 0.000633363<br>
vdw_corr= grimme-d2<br>
/<br>
&electrons<br>
diagonalization = 'david'<br>
/<br>
&ions<br>
ion_dynamics=bfgs<br>
/<br>
&cell<br>
cell_dynamics=bfgs<br>
/<br>
ATOMIC_SPECIES<br>
Mg 24.305 Mg.pbe-nsp-bpaw.UPF.txt<br>
O 15.999 O.pbe-n-kjpaw_psl.0.1.UPF.txt<br>
ATOMIC_POSITIONS alat<br>
Mg 0.000000000 0.000000000 0.000000000<br>
Mg 0.000000000 0.500000000 0.500000000<br>
Mg 0.500000000 0.000000000 0.500000000<br>
Mg 0.500000000 0.500000000 0.000000000<br>
O 0.500000000 0.500000000 0.500000000<br>
O 0.500000000 0.000000000 0.000000000<br>
O 0.000000000 0.500000000 0.000000000<br>
O 0.000000000 0.000000000 0.500000000<br>
K_POINTS automatic<br>
3 3 3 0 0 0<br>
<br>
</p>
<br>
<div class="moz-cite-prefix">On 8/12/17 3:51 PM, Isaiah Moses wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CACtZ-ygc=Y956GiWUkA21-+vhK2gMC7_gzRUhXKZtrQa3puxZg@mail.gmail.com">
<div dir="ltr">
<div>
<div>
<div>
<div>Hi Robert,<br>
</div>
You need &cell only for <b> 'vc-relax' or 'vc-md.<br>
</b></div>
You don't need that name list for 'relax' calculation.<br>
<br>
</div>
Regards,<br>
</div>
Isaiah<br>
</div>
<div class="gmail_extra"><br>
<div class="gmail_quote">On Sat, Aug 12, 2017 at 8:39 PM, Robert
Molt <span dir="ltr"><<a
href="mailto:r.molt.chemical.physics@gmail.com"
target="_blank" moz-do-not-send="true">r.molt.chemical.physics@gmail.com</a>></span>
wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">Good
evening,<br>
<br>
I am encountering an error I know not how to resolve as a
namelist error<br>
(Error in routine read_namelists (19):). I do not believe I
lack any<br>
commas as needed, but clearly I do not appreciate my syntax
error.<br>
<br>
<br>
&CONTROL<br>
calculation = "relax"<br>
outdir='/p/work1/workspace/<wbr>molt/Espresso_Test',<br>
pseudo_dir = '~/Espresso_PP/',<br>
restart_mode = "from_scratch"<br>
/<br>
&system<br>
input_dft=pbe,<br>
ibrav = 1,<br>
celldm(1) = 26.952,<br>
Nosym=.TRUE.,<br>
nat = 176,<br>
dipfield=.TRUE.,<br>
tefield=.TRUE.,<br>
ntyp = 3,<br>
ecutwfc = 40.0,<br>
occupations = 'smearing',<br>
smearing = 'fd',<br>
degauss = 0.000633363,<br>
vdw_corr= grimme-d2,<br>
assume_isolated=esm,<br>
esm_bc=bc1<br>
/<br>
&electrons<br>
diagonalization = 'david'<br>
/<br>
&ions<br>
ion_dynamics=bfgs<br>
/<br>
&cell<br>
cell_dynamics=bfgs<br>
/<br>
ATOMIC_SPECIES<br>
Mg 24.305 Mg.pbe-nsp-bpaw.UPF.txt<br>
O 15.999 O.pbe-n-kjpaw_psl.0.1.UPF.txt<br>
H 1.008 H.pbe-kjpaw_psl.0.1.UPF.txt<br>
ATOMIC_POSITIONS angstrom<br>
Mg -3.218308224999999 -3.178500179999999
-7.416499975000001 1 1 1<br>
Mg -3.218308224999999 -1.059500090000000
-5.297500015000001 1 1 1<br>
Mg -1.099308135000000 -3.178500179999999
-5.297500015000001 1 1 1<br>
Mg -1.099308135000000 -1.059500090000000
-7.416499975000001 1 1 1<br>
Mg -3.218308224999999 -3.178500179999999
-3.178499815000000 1 1 1<br>
Mg -3.218308285000000 -3.178500240000000
5.297500025000000 0 0 0<br>
Mg 1.019691825000000 -3.178500179999999
-7.416499975000001 1 1 1<br>
Mg -3.218308224999999 1.059499870000000
-7.416499975000001 1 1 1<br>
Mg -3.218308224999999 -1.059500090000000
-1.059499855000000 1 1 1<br>
Mg -3.218308285000000 -1.059500340000000
7.416499974999999 0 0 0<br>
Mg 1.019691825000000 -1.059500090000000
-5.297500015000001 1 1 1<br>
Mg -3.218308224999999 3.178499820000000
-5.297500015000001 1 1 1<br>
Mg -1.099308135000000 -3.178500179999999
-1.059499855000000 1 1 1<br>
Mg -1.099308385000000 -3.178500240000000
7.416499974999999 0 0 0<br>
Mg 3.138691775000000 -3.178500179999999
-5.297500015000001 1 1 1<br>
Mg -1.099308135000000 1.059499870000000
-5.297500015000001 1 1 1<br>
Mg -1.099308135000000 -1.059500090000000
-3.178499815000000 1 1 1<br>
Mg -1.099308385000000 -1.059500340000000
5.297500025000000 0 0 0<br>
Mg 3.138691775000000 -1.059500090000000
-7.416499975000001 1 1 1<br>
Mg -1.099308135000000 3.178499820000000
-7.416499975000001 1 1 1<br>
Mg -3.218308224999999 -3.178500179999999
1.059500105000000 0 0 0<br>
Mg -3.218308224999999 -1.059500090000000
3.178500065000000 0 0 0<br>
Mg -1.099308135000000 -3.178500179999999
3.178500065000000 0 0 0<br>
Mg -1.099308135000000 -1.059500090000000
1.059500105000000 0 0 0<br>
Mg -3.218308224999999 1.059499870000000
-3.178499815000000 1 1 1<br>
Mg -3.218308285000000 1.059499870000000
5.297500025000000 0 0 0<br>
Mg 1.019691825000000 -3.178500179999999
-3.178500315000000 1 1 1<br>
Mg 1.019691825000000 -3.178500240000000
5.297500025000000 0 0 0<br>
Mg 1.019691825000000 1.059499870000000
-7.416499975000001 1 1 1<br>
Mg -3.218308224999999 3.178499820000000
-1.059499855000000 1 1 1<br>
Mg -3.218308285000000 3.178499820000000
7.416499974999999 0 0 0<br>
Mg 1.019691825000000 -1.059500090000000
-1.059500355000001 1 1 1<br>
Mg 1.019691825000000 -1.059500340000000
7.416499974999999 0 0 0<br>
Mg 1.019691825000000 3.178499820000000
-5.297500015000001 1 1 1<br>
Mg -1.099308135000000 1.059499870000000
-1.059499855000000 1 1 1<br>
Mg -1.099308385000000 1.059499870000000
7.416499974999999 0 0 0<br>
Mg 3.138691775000000 -3.178500179999999
-1.059500355000001 1 1 1<br>
Mg 3.138691775000000 -3.178500240000000
7.416499974999999 0 0 0<br>
Mg 3.138691775000000 1.059499870000000
-5.297500015000001 1 1 1<br>
Mg -1.099308135000000 3.178499820000000
-3.178499815000000 1 1 1<br>
Mg -1.099308385000000 3.178499820000000
5.297500025000000 0 0 0<br>
Mg 3.138691775000000 -1.059500090000000
-3.178500315000000 1 1 1<br>
Mg 3.138691775000000 -1.059500340000000
5.297500025000000 0 0 0<br>
Mg 3.138691775000000 3.178499820000000
-7.416499975000001 1 1 1<br>
Mg -3.218308224999999 1.059499870000000
1.059500105000000 0 0 0<br>
Mg 1.019691825000000 -3.178500179999999
1.059500105000000 0 0 0<br>
Mg -3.218308224999999 3.178499820000000
3.178500065000000 0 0 0<br>
Mg 1.019691825000000 -1.059500090000000
3.178500065000000 0 0 0<br>
Mg -1.099308135000000 1.059499870000000
3.178500065000000 0 0 0<br>
Mg 3.138691775000000 -3.178500179999999
3.178500065000000 0 0 0<br>
Mg -1.099308135000000 3.178499820000000
1.059500105000000 0 0 0<br>
Mg 3.138691775000000 -1.059500090000000
1.059500105000000 0 0 0<br>
Mg 1.019691825000000 1.059499870000000
-3.178499815000000 1 1 1<br>
Mg 1.019691825000000 1.059499870000000
5.297500025000000 0 0 0<br>
Mg 1.019691825000000 3.178499820000000
-1.059499855000000 1 1 1<br>
Mg 1.019691825000000 3.178499820000000
7.416499974999999 0 0 0<br>
Mg 3.138691775000000 1.059499870000000
-1.059499855000000 1 1 1<br>
Mg 3.138691775000000 1.059499870000000
7.416499974999999 0 0 0<br>
Mg 3.138691775000000 3.178499820000000
-3.178499815000000 1 1 1<br>
Mg 3.138691775000000 3.178499820000000
5.297500025000000 0 0 0<br>
Mg 1.019691825000000 1.059499870000000
1.059500105000000 0 0 0<br>
Mg 1.019691825000000 3.178499820000000
3.178500065000000 0 0 0<br>
Mg 3.138691775000000 1.059499870000000
3.178500065000000 0 0 0<br>
Mg 3.138691775000000 3.178499820000000
1.059500105000000 0 0 0<br>
O -1.099308385000000 -1.059500340000000
-5.297500015000001 1 1 1<br>
O 3.138691775000000 3.178499820000000
7.416499974999999 0 0 0<br>
O 3.138691775000000 3.178499820000000
-5.297500015000001 1 1 1<br>
O -1.099308385000000 -1.059500340000000
7.416499974999999 0 0 0<br>
O 3.138691775000000 -1.059500340000000
7.416499974999999 0 0 0<br>
O -1.099308385000000 3.178499820000000
-5.297500015000001 1 1 1<br>
O -1.099308385000000 3.178499820000000
7.416499974999999 0 0 0<br>
O 3.138691775000000 -1.059500340000000
-5.297500015000001 1 1 1<br>
O -1.099308385000000 1.059499360000000
-3.178499815000000 1 1 1<br>
O 3.138691775000000 -3.178500110000000
-7.416500105000001 1 1 1<br>
O 3.138691775000000 -3.178500110000000
-3.178499815000000 1 1 1<br>
O -1.099308385000000 1.059499360000000
-7.416500105000001 1 1 1<br>
O 3.138691775000000 1.059499360000000
-7.416500105000001 1 1 1<br>
O -1.099308385000000 -3.178500110000000
-3.178499815000000 1 1 1<br>
O -1.099308385000000 -3.178500110000000
-7.416500105000001 1 1 1<br>
O 3.138691775000000 1.059499360000000
-3.178499815000000 1 1 1<br>
O 1.019691315000000 -1.059500340000000
-3.178499815000000 1 1 1<br>
O -3.218308155000000 3.178499820000000
-7.416500105000001 1 1 1<br>
O -3.218308155000000 3.178499820000000
-3.178499815000000 1 1 1<br>
O 1.019691315000000 -1.059500340000000
-7.416500105000001 1 1 1<br>
O -3.218308155000000 -1.059500340000000
-7.416500105000001 1 1 1<br>
O 1.019691315000000 3.178499820000000
-3.178499815000000 1 1 1<br>
O 1.019691315000000 3.178499820000000
-7.416500105000001 1 1 1<br>
O -3.218308155000000 -1.059500340000000
-3.178499815000000 1 1 1<br>
O 1.019691315000000 1.059499360000000
-5.297500015000001 1 1 1<br>
O -3.218308155000000 -3.178500110000000
7.416499974999999 0 0 0<br>
O -3.218308155000000 -3.178500110000000
-5.297500015000001 1 1 1<br>
O 1.019691315000000 1.059499360000000
7.416499974999999 0 0 0<br>
O -3.218308155000000 1.059499360000000
7.416499974999999 0 0 0<br>
O 1.019691315000000 -3.178500110000000
-5.297500015000001 1 1 1<br>
O 1.019691315000000 -3.178500110000000
7.416499974999999 0 0 0<br>
O -3.218308155000000 1.059499360000000
-5.297500015000001 1 1 1<br>
O -1.099308385000000 -1.059500340000000
-1.059499855000000 1 1 1<br>
O 3.138691775000000 3.178499820000000
3.178500065000000 0 0 0<br>
O 3.138691775000000 3.178499820000000
-1.059499855000000 1 1 1<br>
O -1.099308385000000 -1.059500340000000
3.178500065000000 0 0 0<br>
O 3.138691775000000 -1.059500340000000
3.178500065000000 0 0 0<br>
O -1.099308385000000 3.178499820000000
-1.059499855000000 1 1 1<br>
O -1.099308385000000 3.178499820000000
3.178500065000000 0 0 0<br>
O 3.138691775000000 -1.059500340000000
-1.059499855000000 1 1 1<br>
O -1.099308385000000 1.059499360000000
1.059500105000000 0 0 0<br>
O 3.138691775000000 -3.178500110000000
5.297500025000000 0 0 0<br>
O 3.138691775000000 -3.178500110000000
1.059500105000000 0 0 0<br>
O -1.099308385000000 1.059499360000000
5.297500025000000 0 0 0<br>
O 3.138691775000000 1.059499360000000
5.297500025000000 0 0 0<br>
O -1.099308385000000 -3.178500110000000
1.059500105000000 0 0 0<br>
O -1.099308385000000 -3.178500110000000
5.297500025000000 0 0 0<br>
O 3.138691775000000 1.059499360000000
1.059500105000000 0 0 0<br>
O 1.019691315000000 -1.059500340000000
1.059500105000000 0 0 0<br>
O -3.218308155000000 3.178499820000000
5.297500025000000 0 0 0<br>
O -3.218308155000000 3.178499820000000
1.059500105000000 0 0 0<br>
O 1.019691315000000 -1.059500340000000
5.297500025000000 0 0 0<br>
O -3.218308155000000 -1.059500340000000
5.297500025000000 0 0 0<br>
O 1.019691315000000 3.178499820000000
1.059500105000000 0 0 0<br>
O 1.019691315000000 3.178499820000000
5.297500025000000 0 0 0<br>
O -3.218308155000000 -1.059500340000000
1.059500105000000 0 0 0<br>
O 1.019691315000000 1.059499360000000
-1.059499855000000 1 1 1<br>
O -3.218308155000000 -3.178500110000000
3.178500065000000 0 0 0<br>
O -3.218308155000000 -3.178500110000000
-1.059499855000000 1 1 1<br>
O 1.019691315000000 1.059499360000000
3.178500065000000 0 0 0<br>
O -3.218308155000000 1.059499360000000
3.178500065000000 0 0 0<br>
O 1.019691315000000 -3.178500110000000
-1.059499855000000 1 1 1<br>
O 1.019691315000000 -3.178500110000000
3.178500065000000 0 0 0<br>
O -3.218308155000000 1.059499360000000
-1.059499855000000 1 1 1<br>
H -3.218308155000000 1.059499360000000
8.416499974999999 0 0 0<br>
H -1.099308385000000 -1.059500340000000
8.416499974999999 0 0 0<br>
H -3.218308155000000 -3.178500110000000
8.416499974999999 0 0 0<br>
H 1.019691315000000 1.059499360000000
8.416499974999999 0 0 0<br>
H 1.019691435000000 -3.178500110000000
8.416499974999999 0 0 0<br>
H 3.138691775000000 -1.059500340000000
8.416499974999999 0 0 0<br>
H -1.099308385000000 3.178499820000000
8.416499985000000 0 0 0<br>
H 3.138691775000000 3.178499820000000
8.416499974999999 0 0 0<br>
O 1.019691825000000 3.178499820000000
9.116499974999998 0 0 0<br>
H 1.019691825000000 3.178499820000000
10.076499974999999 0 0 0<br>
O 1.019691825000000 -1.059500340000000
9.116499974999998 0 0 0<br>
H 1.019691825000000 -1.059500340000000
10.076499974999999 0 0 0<br>
O -1.099308385000000 1.059500160000000
9.116499974999998 0 0 0<br>
H -1.099308385000000 1.059500320000001
10.076499974999999 0 0 0<br>
O 3.189574565000000 -3.178500240000000
9.115738315000000 0 0 0<br>
H 3.218308385000000 -3.178500240000000
10.075308205000001 0 0 0<br>
O 3.122350775000000 1.059499870000000
9.116421435000001 0 0 0<br>
H 3.113122915000000 1.059499860000000
10.076377084999999 0 0 0<br>
O -1.099308385000000 -3.178500240000000
9.116499974999998 0 0 0<br>
H -1.099308385000000 -3.178500240000000
10.076499974999999 0 0 0<br>
O -3.218308285000000 3.178499820000000
9.116499974999998 0 0 0<br>
H -3.218308285000000 3.178499820000000
10.076499974999999 0 0 0<br>
O -3.218308285000000 -1.059500340000000
9.116499974999998 0 0 0<br>
H -3.218308285000000 -1.059500340000000
10.076499974999999 0 0 0<br>
H 1.019690625000000 -1.059500280000000
-8.416500105000001 1 1 1<br>
H 3.138691715000000 -3.178499980000000
-8.416500105000001 1 1 1<br>
H 3.138692205000000 1.059499300000001
-8.416500105000001 1 1 1<br>
H -3.218308095000000 -1.059500280000000
-8.416500105000001 1 1 1<br>
H -1.099308445000000 -3.178500050000000
-8.416500105000001 1 1 1<br>
H 1.019691375000000 3.178499880000000
-8.416500105000001 1 1 1<br>
H -3.218308105000000 3.178499760000000
-8.416500105000001 1 1 1<br>
H -1.099308325000000 1.059499300000001
-8.416500105000001 1 1 1<br>
O -3.218308325000000 1.059499800000000
-9.116499975000000 1 1 1<br>
H -3.218308385000000 1.059499760000000
-10.076499975000001 1 1 1<br>
O 1.019691725000000 1.059499970000000
-9.116499975000000 1 1 1<br>
H 1.019691665000000 1.059500030000001
-10.076499975000001 1 1 1<br>
O -1.099308235000000 3.178500150000001
-9.116499975000000 1 1 1<br>
H -1.099308295000000 3.178500340000000
-10.076499975000001 1 1 1<br>
O 3.138691875000000 3.178499920000000
-9.116499975000000 1 1 1<br>
H 3.138691935000001 3.178499980000001
-10.076499975000001 1 1 1<br>
O -1.133642645000000 -1.059499980000000
-9.116153215000001 1 1 1<br>
H -1.153031545000000 -1.059499920000000
-10.075957395000000 1 1 1<br>
O 3.138691935000001 -1.059499990000000
-9.116499975000000 1 1 1<br>
H 3.138692025000000 -1.059499930000000
-10.076499975000001 1 1 1<br>
O -3.218308295000000 -3.178500280000000
-9.116499975000000 1 1 1<br>
H -3.218308335000000 -3.178500340000000
-10.076499975000001 1 1 1<br>
O 1.019691505000000 -3.178500280000000
-9.116499975000000 1 1 1<br>
H 1.019691325000000 -3.178500340000000
-10.076499975000001 1 1 1<br>
<br>
K_POINTS automatic<br>
3 3 3 0 0 0<br>
<br>
______________________________<wbr>_________________<br>
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</blockquote>
</div>
<br>
<br clear="all">
<br>
-- <br>
<div class="gmail_signature" data-smartmail="gmail_signature">
<div dir="ltr">
<div>
<div dir="ltr">
<div>
<div dir="ltr">
<div>
<div>
<div>Isaiah Abu Moses<br>
</div>
<div>Graduate Student,<br>
</div>
Physics Department,<br>
</div>
University of Ibadan,<br>
</div>
Nigeria<br>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
<br>
<fieldset class="mimeAttachmentHeader"></fieldset>
<br>
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