[Pw_forum] Namelist Error

Sat Aug 12 21:39:46 CEST 2017

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