I see carriage returns in your input file.
Try removing them with something like
cat input.in | dos2unix -U > clean_input.in
or other methods (*)
Best regards,
Pietro
* https://stackoverflow.com/questions/800030/remove-carriage-return-in-unix
On 5/30/20 2:09 PM, Yuvam Bhateja wrote:
No no...
It was before position
Apparently, all the cards are getting ignored
I've attached the input and output files.
On Sat, 30 May 2020, 5:36 pm Lorenzo Paulatto, <paul...@gmail.com
<mailto:paul...@gmail.com>> wrote:
Did you put ATOMIC_SPECIES after ATOMIC_POSITIONS?
--
Lorenzo Paulatto
On Fri, 29 May 2020, 19:52 Yuvam Bhateja, <yuvam...@gmail.com
<mailto:yuvam...@gmail.com>> wrote:
Hey,
I am running my vc-relax calculation on google colab through
cuda compiled QE and it is showing error like -
Serial multi-threaded version, running on 1 processor cores Fft
bands division: nmany = 1 Reading input from espresso.opt.in
<https://eur01.safelinks.protection.outlook.com/?url=http%3A%2F%2Fespresso.opt.in%2F&data=02%7C01%7Cpietro.bonfa%40unipr.it%7Caa83322239f743dd519b08d804925a85%7Cbb064bc5b7a841ecbabed7beb3faeb1c%7C0%7C0%7C637264373913894320&sdata=PInYxVdtxvzbdx5c79w2B%2FwsJbXP74JhIdJZvl0S0Tc%3D&reserved=0>
ignored ignored ignored ignored ignored ignored ignored ignored
ignored ignored ignored ignored ignored ignored ignored
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine card_atomic_positions (2): ATOMIC_SPECIES must
be present before
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ... Warning: ieee_inexact is signaling 1
I tried some other calculations and a relax calc of lesser atoms
(23 atoms) also give same error but scf cal of 2 Si atoms works
successfully.
Please, someone, help
Regards Yuvam
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