Hi Robert, You need &cell only for * 'vc-relax' or 'vc-md.* You don't need that name list for 'relax' calculation.
Regards, Isaiah On Sat, Aug 12, 2017 at 8:39 PM, Robert Molt < r.molt.chemical.phys...@gmail.com> wrote: > Good evening, > > I am encountering an error I know not how to resolve as a namelist error > (Error in routine read_namelists (19):). I do not believe I lack any > commas as needed, but clearly I do not appreciate my syntax error. > > > &CONTROL > calculation = "relax" > outdir='/p/work1/workspace/molt/Espresso_Test', > pseudo_dir = '~/Espresso_PP/', > restart_mode = "from_scratch" > / > &system > input_dft=pbe, > ibrav = 1, > celldm(1) = 26.952, > Nosym=.TRUE., > nat = 176, > dipfield=.TRUE., > tefield=.TRUE., > ntyp = 3, > ecutwfc = 40.0, > occupations = 'smearing', > smearing = 'fd', > degauss = 0.000633363, > vdw_corr= grimme-d2, > assume_isolated=esm, > esm_bc=bc1 > / > &electrons > diagonalization = 'david' > / > &ions > ion_dynamics=bfgs > / > &cell > cell_dynamics=bfgs > / > ATOMIC_SPECIES > Mg 24.305 Mg.pbe-nsp-bpaw.UPF.txt > O 15.999 O.pbe-n-kjpaw_psl.0.1.UPF.txt > H 1.008 H.pbe-kjpaw_psl.0.1.UPF.txt > ATOMIC_POSITIONS angstrom > Mg -3.218308224999999 -3.178500179999999 -7.416499975000001 1 1 1 > Mg -3.218308224999999 -1.059500090000000 -5.297500015000001 1 1 1 > Mg -1.099308135000000 -3.178500179999999 -5.297500015000001 1 1 1 > Mg -1.099308135000000 -1.059500090000000 -7.416499975000001 1 1 1 > Mg -3.218308224999999 -3.178500179999999 -3.178499815000000 1 1 1 > Mg -3.218308285000000 -3.178500240000000 5.297500025000000 0 0 0 > Mg 1.019691825000000 -3.178500179999999 -7.416499975000001 1 1 1 > Mg -3.218308224999999 1.059499870000000 -7.416499975000001 1 1 1 > Mg -3.218308224999999 -1.059500090000000 -1.059499855000000 1 1 1 > Mg -3.218308285000000 -1.059500340000000 7.416499974999999 0 0 0 > Mg 1.019691825000000 -1.059500090000000 -5.297500015000001 1 1 1 > Mg -3.218308224999999 3.178499820000000 -5.297500015000001 1 1 1 > Mg -1.099308135000000 -3.178500179999999 -1.059499855000000 1 1 1 > Mg -1.099308385000000 -3.178500240000000 7.416499974999999 0 0 0 > Mg 3.138691775000000 -3.178500179999999 -5.297500015000001 1 1 1 > Mg -1.099308135000000 1.059499870000000 -5.297500015000001 1 1 1 > Mg -1.099308135000000 -1.059500090000000 -3.178499815000000 1 1 1 > Mg -1.099308385000000 -1.059500340000000 5.297500025000000 0 0 0 > Mg 3.138691775000000 -1.059500090000000 -7.416499975000001 1 1 1 > Mg -1.099308135000000 3.178499820000000 -7.416499975000001 1 1 1 > Mg -3.218308224999999 -3.178500179999999 1.059500105000000 0 0 0 > Mg -3.218308224999999 -1.059500090000000 3.178500065000000 0 0 0 > Mg -1.099308135000000 -3.178500179999999 3.178500065000000 0 0 0 > Mg -1.099308135000000 -1.059500090000000 1.059500105000000 0 0 0 > Mg -3.218308224999999 1.059499870000000 -3.178499815000000 1 1 1 > Mg -3.218308285000000 1.059499870000000 5.297500025000000 0 0 0 > Mg 1.019691825000000 -3.178500179999999 -3.178500315000000 1 1 1 > Mg 1.019691825000000 -3.178500240000000 5.297500025000000 0 0 0 > Mg 1.019691825000000 1.059499870000000 -7.416499975000001 1 1 1 > Mg -3.218308224999999 3.178499820000000 -1.059499855000000 1 1 1 > Mg -3.218308285000000 3.178499820000000 7.416499974999999 0 0 0 > Mg 1.019691825000000 -1.059500090000000 -1.059500355000001 1 1 1 > Mg 1.019691825000000 -1.059500340000000 7.416499974999999 0 0 0 > Mg 1.019691825000000 3.178499820000000 -5.297500015000001 1 1 1 > Mg -1.099308135000000 1.059499870000000 -1.059499855000000 1 1 1 > Mg -1.099308385000000 1.059499870000000 7.416499974999999 0 0 0 > Mg 3.138691775000000 -3.178500179999999 -1.059500355000001 1 1 1 > Mg 3.138691775000000 -3.178500240000000 7.416499974999999 0 0 0 > Mg 3.138691775000000 1.059499870000000 -5.297500015000001 1 1 1 > Mg -1.099308135000000 3.178499820000000 -3.178499815000000 1 1 1 > Mg -1.099308385000000 3.178499820000000 5.297500025000000 0 0 0 > Mg 3.138691775000000 -1.059500090000000 -3.178500315000000 1 1 1 > Mg 3.138691775000000 -1.059500340000000 5.297500025000000 0 0 0 > Mg 3.138691775000000 3.178499820000000 -7.416499975000001 1 1 1 > Mg -3.218308224999999 1.059499870000000 1.059500105000000 0 0 0 > Mg 1.019691825000000 -3.178500179999999 1.059500105000000 0 0 0 > Mg -3.218308224999999 3.178499820000000 3.178500065000000 0 0 0 > Mg 1.019691825000000 -1.059500090000000 3.178500065000000 0 0 0 > Mg -1.099308135000000 1.059499870000000 3.178500065000000 0 0 0 > Mg 3.138691775000000 -3.178500179999999 3.178500065000000 0 0 0 > Mg -1.099308135000000 3.178499820000000 1.059500105000000 0 0 0 > Mg 3.138691775000000 -1.059500090000000 1.059500105000000 0 0 0 > Mg 1.019691825000000 1.059499870000000 -3.178499815000000 1 1 1 > Mg 1.019691825000000 1.059499870000000 5.297500025000000 0 0 0 > Mg 1.019691825000000 3.178499820000000 -1.059499855000000 1 1 1 > Mg 1.019691825000000 3.178499820000000 7.416499974999999 0 0 0 > Mg 3.138691775000000 1.059499870000000 -1.059499855000000 1 1 1 > Mg 3.138691775000000 1.059499870000000 7.416499974999999 0 0 0 > Mg 3.138691775000000 3.178499820000000 -3.178499815000000 1 1 1 > Mg 3.138691775000000 3.178499820000000 5.297500025000000 0 0 0 > Mg 1.019691825000000 1.059499870000000 1.059500105000000 0 0 0 > Mg 1.019691825000000 3.178499820000000 3.178500065000000 0 0 0 > Mg 3.138691775000000 1.059499870000000 3.178500065000000 0 0 0 > Mg 3.138691775000000 3.178499820000000 1.059500105000000 0 0 0 > O -1.099308385000000 -1.059500340000000 -5.297500015000001 1 1 1 > O 3.138691775000000 3.178499820000000 7.416499974999999 0 0 0 > O 3.138691775000000 3.178499820000000 -5.297500015000001 1 1 1 > O -1.099308385000000 -1.059500340000000 7.416499974999999 0 0 0 > O 3.138691775000000 -1.059500340000000 7.416499974999999 0 0 0 > O -1.099308385000000 3.178499820000000 -5.297500015000001 1 1 1 > O -1.099308385000000 3.178499820000000 7.416499974999999 0 0 0 > O 3.138691775000000 -1.059500340000000 -5.297500015000001 1 1 1 > O -1.099308385000000 1.059499360000000 -3.178499815000000 1 1 1 > O 3.138691775000000 -3.178500110000000 -7.416500105000001 1 1 1 > O 3.138691775000000 -3.178500110000000 -3.178499815000000 1 1 1 > O -1.099308385000000 1.059499360000000 -7.416500105000001 1 1 1 > O 3.138691775000000 1.059499360000000 -7.416500105000001 1 1 1 > O -1.099308385000000 -3.178500110000000 -3.178499815000000 1 1 1 > O -1.099308385000000 -3.178500110000000 -7.416500105000001 1 1 1 > O 3.138691775000000 1.059499360000000 -3.178499815000000 1 1 1 > O 1.019691315000000 -1.059500340000000 -3.178499815000000 1 1 1 > O -3.218308155000000 3.178499820000000 -7.416500105000001 1 1 1 > O -3.218308155000000 3.178499820000000 -3.178499815000000 1 1 1 > O 1.019691315000000 -1.059500340000000 -7.416500105000001 1 1 1 > O -3.218308155000000 -1.059500340000000 -7.416500105000001 1 1 1 > O 1.019691315000000 3.178499820000000 -3.178499815000000 1 1 1 > O 1.019691315000000 3.178499820000000 -7.416500105000001 1 1 1 > O -3.218308155000000 -1.059500340000000 -3.178499815000000 1 1 1 > O 1.019691315000000 1.059499360000000 -5.297500015000001 1 1 1 > O -3.218308155000000 -3.178500110000000 7.416499974999999 0 0 0 > O -3.218308155000000 -3.178500110000000 -5.297500015000001 1 1 1 > O 1.019691315000000 1.059499360000000 7.416499974999999 0 0 0 > O -3.218308155000000 1.059499360000000 7.416499974999999 0 0 0 > O 1.019691315000000 -3.178500110000000 -5.297500015000001 1 1 1 > O 1.019691315000000 -3.178500110000000 7.416499974999999 0 0 0 > O -3.218308155000000 1.059499360000000 -5.297500015000001 1 1 1 > O -1.099308385000000 -1.059500340000000 -1.059499855000000 1 1 1 > O 3.138691775000000 3.178499820000000 3.178500065000000 0 0 0 > O 3.138691775000000 3.178499820000000 -1.059499855000000 1 1 1 > O -1.099308385000000 -1.059500340000000 3.178500065000000 0 0 0 > O 3.138691775000000 -1.059500340000000 3.178500065000000 0 0 0 > O -1.099308385000000 3.178499820000000 -1.059499855000000 1 1 1 > O -1.099308385000000 3.178499820000000 3.178500065000000 0 0 0 > O 3.138691775000000 -1.059500340000000 -1.059499855000000 1 1 1 > O -1.099308385000000 1.059499360000000 1.059500105000000 0 0 0 > O 3.138691775000000 -3.178500110000000 5.297500025000000 0 0 0 > O 3.138691775000000 -3.178500110000000 1.059500105000000 0 0 0 > O -1.099308385000000 1.059499360000000 5.297500025000000 0 0 0 > O 3.138691775000000 1.059499360000000 5.297500025000000 0 0 0 > O -1.099308385000000 -3.178500110000000 1.059500105000000 0 0 0 > O -1.099308385000000 -3.178500110000000 5.297500025000000 0 0 0 > O 3.138691775000000 1.059499360000000 1.059500105000000 0 0 0 > O 1.019691315000000 -1.059500340000000 1.059500105000000 0 0 0 > O -3.218308155000000 3.178499820000000 5.297500025000000 0 0 0 > O -3.218308155000000 3.178499820000000 1.059500105000000 0 0 0 > O 1.019691315000000 -1.059500340000000 5.297500025000000 0 0 0 > O -3.218308155000000 -1.059500340000000 5.297500025000000 0 0 0 > O 1.019691315000000 3.178499820000000 1.059500105000000 0 0 0 > O 1.019691315000000 3.178499820000000 5.297500025000000 0 0 0 > O -3.218308155000000 -1.059500340000000 1.059500105000000 0 0 0 > O 1.019691315000000 1.059499360000000 -1.059499855000000 1 1 1 > O -3.218308155000000 -3.178500110000000 3.178500065000000 0 0 0 > O -3.218308155000000 -3.178500110000000 -1.059499855000000 1 1 1 > O 1.019691315000000 1.059499360000000 3.178500065000000 0 0 0 > O -3.218308155000000 1.059499360000000 3.178500065000000 0 0 0 > O 1.019691315000000 -3.178500110000000 -1.059499855000000 1 1 1 > O 1.019691315000000 -3.178500110000000 3.178500065000000 0 0 0 > O -3.218308155000000 1.059499360000000 -1.059499855000000 1 1 1 > H -3.218308155000000 1.059499360000000 8.416499974999999 0 0 0 > H -1.099308385000000 -1.059500340000000 8.416499974999999 0 0 0 > H -3.218308155000000 -3.178500110000000 8.416499974999999 0 0 0 > H 1.019691315000000 1.059499360000000 8.416499974999999 0 0 0 > H 1.019691435000000 -3.178500110000000 8.416499974999999 0 0 0 > H 3.138691775000000 -1.059500340000000 8.416499974999999 0 0 0 > H -1.099308385000000 3.178499820000000 8.416499985000000 0 0 0 > H 3.138691775000000 3.178499820000000 8.416499974999999 0 0 0 > O 1.019691825000000 3.178499820000000 9.116499974999998 0 0 0 > H 1.019691825000000 3.178499820000000 10.076499974999999 0 0 0 > O 1.019691825000000 -1.059500340000000 9.116499974999998 0 0 0 > H 1.019691825000000 -1.059500340000000 10.076499974999999 0 0 0 > O -1.099308385000000 1.059500160000000 9.116499974999998 0 0 0 > H -1.099308385000000 1.059500320000001 10.076499974999999 0 0 0 > O 3.189574565000000 -3.178500240000000 9.115738315000000 0 0 0 > H 3.218308385000000 -3.178500240000000 10.075308205000001 0 0 0 > O 3.122350775000000 1.059499870000000 9.116421435000001 0 0 0 > H 3.113122915000000 1.059499860000000 10.076377084999999 0 0 0 > O -1.099308385000000 -3.178500240000000 9.116499974999998 0 0 0 > H -1.099308385000000 -3.178500240000000 10.076499974999999 0 0 0 > O -3.218308285000000 3.178499820000000 9.116499974999998 0 0 0 > H -3.218308285000000 3.178499820000000 10.076499974999999 0 0 0 > O -3.218308285000000 -1.059500340000000 9.116499974999998 0 0 0 > H -3.218308285000000 -1.059500340000000 10.076499974999999 0 0 0 > H 1.019690625000000 -1.059500280000000 -8.416500105000001 1 1 1 > H 3.138691715000000 -3.178499980000000 -8.416500105000001 1 1 1 > H 3.138692205000000 1.059499300000001 -8.416500105000001 1 1 1 > H -3.218308095000000 -1.059500280000000 -8.416500105000001 1 1 1 > H -1.099308445000000 -3.178500050000000 -8.416500105000001 1 1 1 > H 1.019691375000000 3.178499880000000 -8.416500105000001 1 1 1 > H -3.218308105000000 3.178499760000000 -8.416500105000001 1 1 1 > H -1.099308325000000 1.059499300000001 -8.416500105000001 1 1 1 > O -3.218308325000000 1.059499800000000 -9.116499975000000 1 1 1 > H -3.218308385000000 1.059499760000000 -10.076499975000001 1 1 1 > O 1.019691725000000 1.059499970000000 -9.116499975000000 1 1 1 > H 1.019691665000000 1.059500030000001 -10.076499975000001 1 1 1 > O -1.099308235000000 3.178500150000001 -9.116499975000000 1 1 1 > H -1.099308295000000 3.178500340000000 -10.076499975000001 1 1 1 > O 3.138691875000000 3.178499920000000 -9.116499975000000 1 1 1 > H 3.138691935000001 3.178499980000001 -10.076499975000001 1 1 1 > O -1.133642645000000 -1.059499980000000 -9.116153215000001 1 1 1 > H -1.153031545000000 -1.059499920000000 -10.075957395000000 1 1 1 > O 3.138691935000001 -1.059499990000000 -9.116499975000000 1 1 1 > H 3.138692025000000 -1.059499930000000 -10.076499975000001 1 1 1 > O -3.218308295000000 -3.178500280000000 -9.116499975000000 1 1 1 > H -3.218308335000000 -3.178500340000000 -10.076499975000001 1 1 1 > O 1.019691505000000 -3.178500280000000 -9.116499975000000 1 1 1 > H 1.019691325000000 -3.178500340000000 -10.076499975000001 1 1 1 > > K_POINTS automatic > 3 3 3 0 0 0 > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Isaiah Abu Moses Graduate Student, Physics Department, University of Ibadan, Nigeria
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