<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">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>
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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>