[QE-users] vc-relax crashes

[Sheikh Ziauddin Ahmed]

It might be because you are freezing the atom positions under
ATOMIC_POSITIONS section by using 0 0 0 after placing the atomic
coordinates. Try unfreezing them by replacing the 0 with 1 to unfreeze
them.

On Mon, Mar 16, 2020 at 10:07 AM Fariba Islam <ezqhaz at gmail.com> wrote:

> No I am using the latest version of quantum espresso. qe 6.5.
>
> On Sunday, March 15, 2020, Vahid Askarpour <vh261281 at dal.ca> wrote:
>
>> May be you are using an older version of QE in which cell_dofree=‘ibrav’
>> was not implemented?
>>
>> Cheers,
>> Vahid
>>
>> Vahid Askarpour
>> Department of physics and atmospheric science
>> Dalhousie University
>> Halifax, NS
>> Canada
>>
>> On Mar 15, 2020, at 6:06 AM, Fariba Islam <ezqhaz at gmail.com> wrote:
>>
>> CAUTION: The Sender of this email is not from within Dalhousie.
>> Hello,
>> I am following a tutorial and the following code was given there-
>>   &control
>>     calculation = 'vc-relax'
>>     prefix = 'Si_exc2'
>>     outdir = './tmp/'
>>     pseudo_dir = '../pseudo/'
>>     etot_conv_thr = 1e-5
>>     forc_conv_thr = 1e-4
>> /
>> &system
>>     ibrav=2, celldm(1) =14,
>>     nat=2, ntyp=1,
>>     ecutwfc=30
>> /
>> &electrons
>>     conv_thr=1e-7
>> /
>> &ions
>> /
>> &cell
>>     cell_dofree='ibrav'
>> /
>> ATOMIC_SPECIES
>>  Si  28.0855  Si.pbe-n-rrkjus_psl.1.0.0.UPF
>>
>>
>> ATOMIC_POSITIONS (alat)
>>  Si 0.00 0.00 0.00 0 0 0
>>  Si 0.25 0.25 0.25 0 0 0
>> K_POINTS (automatic)
>>   4 4 4 0 0 0
>>
>> I get the following error in CRASH-
>> <image.png>
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-- 
*Sheikh Ziauddin Ahmed *
PhD Candidate
Charles L. Brown Department of Electrical and Computer Engineering
University of Virginia
Email:sza9wz*@virginia.edu* <sza9wz at virginia.edu>
LinkedIn: https://www.linkedin.com/in/sheikh-ziauddin-ahmed
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