[Pw_forum] Namelist Error
Lorenzo Paulatto
lorenzo.paulatto at impmc.upmc.fr
Sun Aug 13 10:53:01 CEST 2017
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.physics at 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 at 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 at pwscf.orghttp://pwscf.org/mailman/listinfo/pw_forum
>
>
>
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