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         0.500000000
Mg     0.500000000         0.000000000         0.500000000
Mg     0.500000000         0.500000000         0.000000000
O     0.500000000         0.500000000         0.500000000
O     0.500000000         0.000000000         0.000000000
O     0.000000000         0.500000000         0.000000000
O     0.000000000         0.000000000         0.500000000
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.phys...@gmail.com <mailto: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

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--
Isaiah Abu Moses
Graduate Student,
Physics Department,
University of Ibadan,
Nigeria


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