[QE-users] energy due to vacancy
Tone Kokalj
tone.kokalj at ijs.si
Thu Jan 9 09:20:40 CET 2020
On 2020-01-09 09:03, Pooja Vyas wrote:
> Equilibrium supercell is a unit cubical box. so if its 2*2*2 cell
> parameters, don't we need to multiply celldm by 2?
It depends on the way you specify the cell, i.e.:
1. you can multiply the celldm(1) by a factor of two, but then specify
CELL_PARAMETERS as:
CELL_PARAMETERS (alat)
1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 1.0
Note that in this case it is preferable to set ibrav=1 (i.e.
simple-cubic) and avoid CELL_PARAMETERS.
2. You can leave celldm(1) as it is, but then specify:
CELL_PARAMETERS (alat)
2.0 0.0 0.0
0.0 2.0 0.0
0.0 0.0 2.0
Best regards,
Tone Kokalj
>
> On Wed, Jan 8, 2020 at 5:34 PM Laurent Pizzagalli
> <laurent.pizzagalli at univ-poitiers.fr> wrote:
>
>> Dear Pooja,
>>
>> you should first change the line
>>
>> "CELL_PARAMETERS (angstrom)"
>>
>> to
>>
>> "CELL_PARAMETERS (alat)"
>>
>> HTH,
>>
>> Laurent
>>
>> On 08/01/2020 12:57, Pooja Vyas wrote:
>>
>>> Following is my input file. Since ibrav=0, I removed celldm and
>>> gave a run, but I face the following error:
>>>
>>>
>>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>> task # 0
>>> from cdiaghg : error # 618
>>> S matrix not positive definite
>>>
>>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>>
>>> Input:
>>>
>>> &control calculation = 'scf',
>>> prefix = '9.1334'
>>> tstress= .true.
>>> tprnfor= .true.
>>> outdir = '/home/userpooja/cao.oct/'
>>> pseudo_dir = '/home/userpooja/cao.oct/pseudo/'
>>> /
>>> &system
>>> ibrav = 0,
>>> celldm(1)=9.1334,
>>> nat = 64,
>>> ntyp = 2,
>>> ecutwfc = 100,
>>> /
>>> &electrons
>>> mixing_beta = 0.7
>>>
>>> /
>>>
>>> ATOMIC_SPECIES
>>>
>>> Ca 40.078 Ca.pbe-nsp-van.UPF
>>> O 15.999 O.pbe-van_ak.UPF
>>>
>>> ATOMIC_POSITIONS (angstrom)
>>> Ca 2.4165926060 2.4165926060 0.0000000000
>>> Ca 0.0000000000 0.0000000000 0.0000000000
>>> Ca 2.4165926060 0.0000000000 2.4165926060
>>> Ca 0.0000000000 2.4165926060 2.4165926060
>>> O 4.8331852120 4.8331852120 2.4165926060
>>> O 2.4165926060 2.4165926060 2.4165926060
>>> O 4.8331852120 2.4165926060 4.8331852120
>>> O 2.4165926060 4.8331852120 4.8331852120
>>> Ca 2.4165926060 2.4165926060 4.8331852120
>>> Ca 0.0000000000 0.0000000000 4.8331852120
>>> Ca 2.4165926060 0.0000000000 7.2497778180
>>> Ca 0.0000000000 2.4165926060 7.2497778180
>>> O 4.8331852120 4.8331852120 7.2497778180
>>> O 2.4165926060 2.4165926060 7.2497778180
>>> O 4.8331852120 2.4165926060 9.6663704240
>>> O 2.4165926060 4.8331852120 9.6663704240
>>> Ca 2.4165926060 7.2497778180 0.0000000000
>>> Ca 0.0000000000 4.8331852120 0.0000000000
>>> Ca 2.4165926060 4.8331852120 2.4165926060
>>> Ca 0.0000000000 7.2497778180 2.4165926060
>>> O 4.8331852120 9.6663704240 2.4165926060
>>> O 2.4165926060 7.2497778180 2.4165926060
>>> O 4.8331852120 7.2497778180 4.8331852120
>>> O 2.4165926060 9.6663704240 4.8331852120
>>> Ca 2.4165926060 7.2497778180 4.8331852120
>>> Ca 0.0000000000 4.8331852120 4.8331852120
>>> Ca 2.4165926060 4.8331852120 7.2497778180
>>> Ca 0.0000000000 7.2497778180 7.2497778180
>>> O 4.8331852120 9.6663704240 7.2497778180
>>> O 2.4165926060 7.2497778180 7.2497778180
>>> O 4.8331852120 7.2497778180 9.6663704240
>>> O 2.4165926060 9.6663704240 9.6663704240
>>> Ca 7.2497778180 2.4165926060 0.0000000000
>>> Ca 4.8331852120 0.0000000000 0.0000000000
>>> Ca 7.2497778180 0.0000000000 2.4165926060
>>> Ca 4.8331852120 2.4165926060 2.4165926060
>>> O 9.6663704240 4.8331852120 2.4165926060
>>> O 7.2497778180 2.4165926060 2.4165926060
>>> O 9.6663704240 2.4165926060 4.8331852120
>>> O 7.2497778180 4.8331852120 4.8331852120
>>> Ca 7.2497778180 2.4165926060 4.8331852120
>>> Ca 4.8331852120 0.0000000000 4.8331852120
>>> Ca 7.2497778180 0.0000000000 7.2497778180
>>> Ca 4.8331852120 2.4165926060 7.2497778180
>>> O 9.6663704240 4.8331852120 7.2497778180
>>> O 7.2497778180 2.4165926060 7.2497778180
>>> O 9.6663704240 2.4165926060 9.6663704240
>>> O 7.2497778180 4.8331852120 9.6663704240
>>> Ca 7.2497778180 7.2497778180 0.0000000000
>>> Ca 4.8331852120 4.8331852120 0.0000000000
>>> Ca 7.2497778180 4.8331852120 2.4165926060
>>> Ca 4.8331852120 7.2497778180 2.4165926060
>>> O 9.6663704240 9.6663704240 2.4165926060
>>> O 7.2497778180 7.2497778180 2.4165926060
>>> O 9.6663704240 7.2497778180 4.8331852120
>>> O 7.2497778180 9.6663704240 4.8331852120
>>> Ca 7.2497778180 7.2497778180 4.8331852120
>>> Ca 4.8331852120 4.8331852120 4.8331852120
>>> Ca 7.2497778180 4.8331852120 7.2497778180
>>> Ca 4.8331852120 7.2497778180 7.2497778180
>>> O 9.6663704240 9.6663704240 7.2497778180
>>> O 7.2497778180 7.2497778180 7.2497778180
>>> O 9.6663704240 7.2497778180 9.6663704240
>>> O 7.2497778180 9.6663704240 9.6663704240
>>>
>>> CELL_PARAMETERS (angstrom)
>>> 2.0 0.0 0.0
>>> 0.0 2.0 0.0
>>> 0.0 0.0 2.0
>>>
>>> K_POINTS (automatic)
>>> 11 11 11 1 1 1
>>>
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>>
>> --
>> ,,, __,
>> /'^'\ |__|
>> ( o o ) |
>>
> --------------------------------------------------oOOO--(_)--OO|o------
>> <Laurent.Pizzagalli at univ-poitiers.fr>
>> http://laurent.pizzagalli.free.fr/ Tel +33 549 49 74 99
>> ------------------------------------------ Fax +33 549 49 66 92
>> Institut P'
>> Departement de Physique et de Mécanique des Matériaux
>> CNRS UPR 3346
>> Université de Poitiers
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>> 86073 Poitiers Cedex 9, FRANCE ( ) Oooo.
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>>
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX
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>> users mailing list users at lists.quantum-espresso.org
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>
>
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