Re: [Pw_forum] Namelist Error

[Paolo Giannozzi]

On Sat, Aug 12, 2017 at 9:57 PM, Robert Molt <
r.molt.chemical.phys...@gmail.com> wrote:

below is another file I used for calculation (...), which ran just fine. In
> this one, I did not use quotes around many of the items in  and it
> ran just fine.
>

maybe your compiler is in a good mood. Mine is not and my executables crash
(and rightly so) if a character variables is not such. Anyway: dipfield and
tefield are misplaced, they belong to 

Paolo
-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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Re: [Pw_forum] Namelist Error

[Lorenzo Paulatto]

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" 
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  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?
>
> 
> calculation  = "vc-relax"
> outdir='/p/work1/workspace/molt/Espresso_Test',
> pseudo_dir = '~/Espresso_PP/',
> restart_mode = "from_scratch"
> /
> 
>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
> /
> 
>diagonalization = 'david'
> /
> 
>ion_dynamics=bfgs
> /
> 
>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 0.0 0.0 0.0
> Mg 0.0 0.5 <05%2000%2000%2000%2000>
> 0.5 <05%2000%2000%2000%2000>
> Mg 0.5 <05%2000%2000%2000%2000> 0.0
> 0.5 <05%2000%2000%2000%2000>
> Mg 0.5 <05%2000%2000%2000%2000> 0.5
> <05%2000%2000%2000%2000> 0.0
> O 0.5 <05%2000%2000%2000%2000> 0.5
> <05%2000%2000%2000%2000> 0.5 <05%2000%2000%2000%2000>
> O 0.5 <05%2000%2000%2000%2000> 0.0
> 0.0
> O 0.0 0.5 <05%2000%2000%2000%2000>
> 0.0
> O 0.0 0.0 0.5
> <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  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  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.
>>
>>
>> 
>>  calculation  = "relax"
>>  outdir='/p/work1/workspace/molt/Espresso_Test',
>>  pseudo_dir = '~/Espresso_PP/',
>>  restart_mode = "from_scratch"
>> /
>> 
>> 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
>> /
>> 
>> diagonalization = 'david'
>> /
>> 
>> ion_dynamics=bfgs
>> /
>> 
>> 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  -3.21830822499 -3.17850017999 -7.41649997501 1 1 1
>> Mg  -3.21830822499 -1.05950009000 -5.29750001501 1 1 1
>> Mg  -1.09930813500 -3.17850017999 -5.29750001501 1 1 1
>> Mg  -1.09930813500 -1.05950009000 -7.41649997501 1 1 1
>> Mg  -3.21830822499 -3.17850017999 -3.17849981500 1 1 1
>> Mg  -3.21830828500 -3.17850024000 5.29750002500 0 0 0
>> Mg  1.01969182500 -3.17850017999 -7.41649997501 1 1 1
>> Mg  -3.21830822499 1.05949987000 -7.41649997501 1 1 1
>> Mg  -3.21830822499 -1.05950009000 -1.05949985500 1 1 1
>> Mg  -3.21830828500 -1.05950034000 7.41649997499 0 0 0
>> Mg  1.01969182500 -1.05950009000 -5.29750001501 1 1 1
>> Mg  -3.21830822499 3.17849982000 -5.29750001501 1 1 1
>> Mg  -1.09930813500 -3.17850017999 -1.05949985500 1 1 1
>> Mg  -1.09930838500 -3.17850024000 7.41649997499 0 0 0
>> Mg  3.13869177500 -3.17850017999 -5.29750001501 1 1 1
>> Mg  -1.09930813500 1.05949987000 -5.29750001501 1 1 1
>> Mg  -1.09930813500 -1.05950009000 -3.17849981500 1 1 1
>> Mg  -1.09930838500 -1.05950034000 5.29750002500 0 0 0
>> Mg  3.13869177500 -1.05950009000 -7.41649997501 1 1 1
>> Mg  -1.09930813500 3.17849982000 

Re: [Pw_forum] Namelist Error

[Robert Molt]

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  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?



calculation  = "vc-relax"
outdir='/p/work1/workspace/molt/Espresso_Test',
pseudo_dir = '~/Espresso_PP/',
restart_mode = "from_scratch"
/

   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
/

   diagonalization = 'david'
/

   ion_dynamics=bfgs
/

   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 0.0 0.0 0.0
Mg 0.0 0.5 0.5
Mg 0.5 0.0 0.5
Mg 0.5 0.5 0.0
O 0.5 0.5 0.5
O 0.5 0.0 0.0
O 0.0 0.5 0.0
O 0.0 0.0 0.5
K_POINTS automatic
   3 3 3 0 0 0


On 8/12/17 3:51 PM, Isaiah Moses wrote:

Hi Robert,
You need  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 
> 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.



 calculation  = "relax"
 outdir='/p/work1/workspace/molt/Espresso_Test',
 pseudo_dir = '~/Espresso_PP/',
 restart_mode = "from_scratch"
/

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
/

diagonalization = 'david'
/

ion_dynamics=bfgs
/

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  -3.21830822499 -3.17850017999 -7.41649997501 1 1 1
Mg  -3.21830822499 -1.05950009000 -5.29750001501 1 1 1
Mg  -1.09930813500 -3.17850017999 -5.29750001501 1 1 1
Mg  -1.09930813500 -1.05950009000 -7.41649997501 1 1 1
Mg  -3.21830822499 -3.17850017999 -3.17849981500 1 1 1
Mg  -3.21830828500 -3.17850024000 5.29750002500 0 0 0
Mg  1.01969182500 -3.17850017999 -7.41649997501 1 1 1
Mg  -3.21830822499 1.05949987000 -7.41649997501 1 1 1
Mg  -3.21830822499 -1.05950009000 -1.05949985500 1 1 1
Mg  -3.21830828500 -1.05950034000 7.41649997499 0 0 0
Mg  1.01969182500 -1.05950009000 -5.29750001501 1 1 1
Mg  -3.21830822499 3.17849982000 -5.29750001501 1 1 1
Mg  -1.09930813500 -3.17850017999 -1.05949985500 1 1 1
Mg  -1.09930838500 -3.17850024000 7.41649997499 0 0 0
Mg  3.13869177500 -3.17850017999 -5.29750001501 1 1 1
Mg  -1.09930813500 1.05949987000 -5.29750001501 1 1 1
Mg  -1.09930813500 -1.05950009000 -3.17849981500 1 1 1
Mg  -1.09930838500 -1.05950034000 5.29750002500 0 0 0
Mg  3.13869177500 -1.05950009000 -7.41649997501 1 1 1
Mg  -1.09930813500 3.17849982000 -7.41649997501 1 1 1
Mg  -3.21830822499 -3.17850017999 1.05950010500 0 0 0
Mg  -3.21830822499 -1.05950009000 3.17850006500 0 0 0
Mg  -1.09930813500 -3.17850017999 3.17850006500 0 0 0
Mg  -1.09930813500 -1.05950009000 1.05950010500 0 0 0
Mg  -3.21830822499 1.05949987000 -3.17849981500 1 1 1
Mg  -3.21830828500 1.05949987000 5.29750002500 0 0 0
Mg  1.01969182500 -3.17850017999 -3.17850031500 1 1 1
Mg  1.01969182500 -3.17850024000 

Re: [Pw_forum] Namelist Error

[Paolo Giannozzi]

On Sat, Aug 12, 2017 at 9:39 PM, Robert Molt <
r.molt.chemical.phys...@gmail.com> wrote:

>
> 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


you lack for sure some " or ' here:

input_dft=pbe,
>
vdw_corr= grimme-d2,
> assume_isolated=esm,
> esm_bc=bc1
>
ion_dynamics=bfgs
> cell_dynamics=bfgs
>

-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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Re: [Pw_forum] Namelist Error

[Isaiah Moses]

Hi Robert,
You need  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> 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.
>
>
> 
>  calculation  = "relax"
>  outdir='/p/work1/workspace/molt/Espresso_Test',
>  pseudo_dir = '~/Espresso_PP/',
>  restart_mode = "from_scratch"
> /
> 
> 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
> /
> 
> diagonalization = 'david'
> /
> 
> ion_dynamics=bfgs
> /
> 
> 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  -3.21830822499 -3.17850017999 -7.41649997501 1 1 1
> Mg  -3.21830822499 -1.05950009000 -5.29750001501 1 1 1
> Mg  -1.09930813500 -3.17850017999 -5.29750001501 1 1 1
> Mg  -1.09930813500 -1.05950009000 -7.41649997501 1 1 1
> Mg  -3.21830822499 -3.17850017999 -3.17849981500 1 1 1
> Mg  -3.21830828500 -3.17850024000 5.29750002500 0 0 0
> Mg  1.01969182500 -3.17850017999 -7.41649997501 1 1 1
> Mg  -3.21830822499 1.05949987000 -7.41649997501 1 1 1
> Mg  -3.21830822499 -1.05950009000 -1.05949985500 1 1 1
> Mg  -3.21830828500 -1.05950034000 7.41649997499 0 0 0
> Mg  1.01969182500 -1.05950009000 -5.29750001501 1 1 1
> Mg  -3.21830822499 3.17849982000 -5.29750001501 1 1 1
> Mg  -1.09930813500 -3.17850017999 -1.05949985500 1 1 1
> Mg  -1.09930838500 -3.17850024000 7.41649997499 0 0 0
> Mg  3.13869177500 -3.17850017999 -5.29750001501 1 1 1
> Mg  -1.09930813500 1.05949987000 -5.29750001501 1 1 1
> Mg  -1.09930813500 -1.05950009000 -3.17849981500 1 1 1
> Mg  -1.09930838500 -1.05950034000 5.29750002500 0 0 0
> Mg  3.13869177500 -1.05950009000 -7.41649997501 1 1 1
> Mg  -1.09930813500 3.17849982000 -7.41649997501 1 1 1
> Mg  -3.21830822499 -3.17850017999 1.05950010500 0 0 0
> Mg  -3.21830822499 -1.05950009000 3.17850006500 0 0 0
> Mg  -1.09930813500 -3.17850017999 3.17850006500 0 0 0
> Mg  -1.09930813500 -1.05950009000 1.05950010500 0 0 0
> Mg  -3.21830822499 1.05949987000 -3.17849981500 1 1 1
> Mg  -3.21830828500 1.05949987000 5.29750002500 0 0 0
> Mg  1.01969182500 -3.17850017999 -3.17850031500 1 1 1
> Mg  1.01969182500 -3.17850024000 5.29750002500 0 0 0
> Mg  1.01969182500 1.05949987000 -7.41649997501 1 1 1
> Mg  -3.21830822499 3.17849982000 -1.05949985500 1 1 1
> Mg  -3.21830828500 3.17849982000 7.41649997499 0 0 0
> Mg  1.01969182500 -1.05950009000 -1.05950035501 1 1 1
> Mg  1.01969182500 -1.05950034000 7.41649997499 0 0 0
> Mg  1.01969182500 3.17849982000 -5.29750001501 1 1 1
> Mg  -1.09930813500 1.05949987000 -1.05949985500 1 1 1
> Mg  -1.09930838500 1.05949987000 7.41649997499 0 0 0
> Mg  3.13869177500 -3.17850017999 -1.05950035501 1 1 1
> Mg  3.13869177500 -3.17850024000 7.41649997499 0 0 0
> Mg  3.13869177500 1.05949987000 -5.29750001501 1 1 1
> Mg  -1.09930813500 3.17849982000 -3.17849981500 1 1 1
> Mg  -1.09930838500 3.17849982000 5.29750002500 0 0 0
> Mg  3.13869177500 -1.05950009000 -3.17850031500 1 1 1
> Mg  3.13869177500 -1.05950034000 5.29750002500 0 0 0
> Mg  3.13869177500 3.17849982000 -7.41649997501 1 1 1
> Mg  -3.21830822499 1.05949987000 1.05950010500 0 0 0
> Mg  1.01969182500 -3.17850017999 1.05950010500 0 0 0
> Mg  -3.21830822499 3.17849982000 3.17850006500 0 0 0
> Mg  1.01969182500 -1.05950009000 3.17850006500 0 0 0
> Mg  -1.09930813500 1.05949987000 3.17850006500 0 0 0
> Mg  3.13869177500 -3.17850017999 3.17850006500 0 0 0
> Mg  -1.09930813500 3.17849982000 1.05950010500 0 0 0
> Mg  3.13869177500 -1.05950009000 1.05950010500 0 0 0
> Mg  1.01969182500