If the character string only contains letters, many compilers will read it also without the quotes. But putting the quotes do no harm.
Kind regards -- Lorenzo Paulatto Written on a virtual keyboard with real fingers On Aug 12, 2017 21:57, "Robert Molt" <r.molt.chemical.phys...@gmail.com> wrote: > Good evening, > > 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? > > &CONTROL > calculation = "vc-relax" > outdir='/p/work1/workspace/molt/Espresso_Test', > pseudo_dir = '~/Espresso_PP/', > restart_mode = "from_scratch" > / > &system > input_dft=pbe, > ibrav = 1, > celldm(1) = 7.969, > nat = 8, > ntyp = 2, > nbnd = 72, > ecutwfc = 80.0, > occupations = 'smearing', > smearing = 'fd', > degauss = 0.000633363 > vdw_corr= grimme-d2 > / > &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 > ATOMIC_POSITIONS alat > Mg 0.000000000 0.000000000 0.000000000 > Mg 0.000000000 0.500000000 <05%2000%2000%2000%2000> > 0.500000000 <05%2000%2000%2000%2000> > Mg 0.500000000 <05%2000%2000%2000%2000> 0.000000000 > 0.500000000 <05%2000%2000%2000%2000> > Mg 0.500000000 <05%2000%2000%2000%2000> 0.500000000 > <05%2000%2000%2000%2000> 0.000000000 > O 0.500000000 <05%2000%2000%2000%2000> 0.500000000 > <05%2000%2000%2000%2000> 0.500000000 <05%2000%2000%2000%2000> > O 0.500000000 <05%2000%2000%2000%2000> 0.000000000 > 0.000000000 > O 0.000000000 0.500000000 <05%2000%2000%2000%2000> > 0.000000000 > O 0.000000000 0.000000000 0.500000000 > <05%2000%2000%2000%2000> > K_POINTS automatic > 3 3 3 0 0 0 > > > On 8/12/17 3:51 PM, Isaiah Moses wrote: > > 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.physics@ > 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 > > > _______________________________________________ > Pw_forum mailing > listPw_forum@pwscf.orghttp://pwscf.org/mailman/listinfo/pw_forum > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum >
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