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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