[Pw_forum] Namelist Error
Isaiah Moses
imoses87 at gmail.com
Sat Aug 12 21:51:23 CEST 2017
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 at 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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