[Pw_forum] Problems computing cholensky
Paolo Giannozzi
p.giannozzi at gmail.com
Sun Feb 25 08:33:55 CET 2018
You can use cell_parameters together with A or celldm(1).
On Sat, Feb 24, 2018 at 8:53 PM, Manu Hegde <mhegde at uwaterloo.ca> wrote:
> Hi,
> I do not know much about your system but looking quickly into the crystal
> structure there is something that might be causing problem. Looks like you
> have set ibrav=0, in that case you have to use card cell_parameters. A=xx
> not required. Also double check ypur system with xcrysden before starting
> the calculations.
> Manu
> (SFU)
>
> On Fri, Feb 23, 2018 at 10:19 AM, <elchatz at auth.gr> wrote:
>
>> Hello Laurens Siemons,
>>
>> Although I am not one of the experts, I had the same problem in one of
>> the scf runs I was doing for a GW calculation. Because of the high
>> number of bands and ecutwfc that I needed to use and in order to get
>> any results, I had to run the simulation on 100 cores. The strange
>> thing for me also was that the first one I tried run, but then nothing
>> again. After a few weeks of trying I was notified by our cluster
>> services that I should not use more than 60 cores as the I/O
>> operations that are done by QE were too high and the disk could not
>> cope. I gave up GW since then, but if there is a solution to this
>> problem, I would like to hear it too :S
>>
>>
>> Eleni
>>
>>
>> Quoting Laurens Siemons <laurenssiemons at hotmail.be>:
>>
>> > Dear all,
>> >
>> >
>> > I'm a master student chemistry and I'm using QE (v. 6.1) for a relax
>> > calculation of a rutile 101 slab with a vacuum above it.
>> >
>> > I'm getting the famous error:
>> >
>> >
>> >
>> > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>> %%%%%%%%%%%%%%%%%%
>> > Error in routine cdiaghg (161):
>> > problems computing cholesky
>> >
>> > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>> %%%%%%%%%%%%%%%%%%
>> >
>> > I've read almost every related topic on the forum that I could find
>> > and I tried a lot already to overcome this, like:
>> > - changing values for ecutwfc and ecutrho
>> > - changing mixing_beta
>> > - changing functionals
>> > - Tried to run the calcualtion with other input files (anatase 101,
>> 001...)
>> > - Changed diagonalization to 'cg' (In this case it calculates some
>> > itterations but then crashes with the error: 'Error in routine
>> > c_bands (1): >> too many bands are not converged')
>> >
>> > Nothing seems to help and I'm out of options... I even tried to run
>> > a calculation of my predecessor (that has succeeded in the past) but
>> > this also failed (he used an older version of QE though...).
>> >
>> > I'm postig my input file at the end here and I really hope somebody
>> > can help me.
>> >
>> > Kind Regards,
>> > Laurens Siemons
>> >
>> > &CONTROL
>> > calculation = 'relax'
>> > restart_mode = "from_scratch",
>> > prefix = "testen",
>> > pseudo_dir =
>> > '/data/antwerpen/204/vsc20442/pseudo/pslibrary.1.0.0/wc/PSEU
>> DOPOTENTIALS'
>> > outdir = '/data/antwerpen/204/vsc20442'
>> > nstep = 100
>> > /
>> > &SYSTEM
>> > ibrav = 0
>> > A = 4.59631
>> > nat = 36
>> > ntyp = 2
>> > ecutwfc = 60
>> > ecutrho = 600
>> > /
>> > &ELECTRONS
>> > electron_maxstep = 300
>> > mixing_beta = 0.10
>> > conv_thr = 1.0d-8
>> > mixing_mode = 'local-TF'
>> > diago_thr_init = 1e-4
>> > /
>> > &IONS
>> > ion_dynamics = 'bfgs'
>> > ion_positions = 'default'
>> > /
>> > CELL_PARAMETERS {alat}
>> > 1.000000000000000 0.000000000000000 0.640859733133753
>> > 0.000000000000000 2.000000000000000 0.000000000000000
>> > 0.000000000000000 0.000000000000000 3.845158398802518
>> > ATOMIC_SPECIES
>> > O 15.99900 O.wc-n-kjpaw_psl.1.0.0.UPF
>> > Ti 47.86700 Ti.wc-spn-kjpaw_psl.1.0.0.UPF
>> > ATOMIC_POSITIONS {crystal}
>> > Ti -0.000000000000000 -0.000000000000000 0.075000000000000 0 0 0
>> > Ti -0.000000000000000 -0.000000000000000 0.408333333333333
>> > Ti -0.000000000000000 0.500000000000000 0.241666666666667
>> > Ti -0.000000000000000 -0.000000000000000 0.241666666666667
>> > Ti -0.000000000000000 0.500000000000000 0.075000000000000 0 0 0
>> > Ti -0.000000000000000 0.500000000000000 0.408333333333333
>> > Ti 0.500000000000000 0.250000000000000 0.075000000000000 0 0 0
>> > Ti 0.500000000000000 0.250000000000000 0.408333333333333
>> > Ti 0.500000000000000 0.750000000000000 0.241666666666667
>> > Ti 0.500000000000000 0.250000000000000 0.241666666666667
>> > Ti 0.500000000000000 0.750000000000000 0.075000000000000 0 0 0
>> > Ti 0.500000000000000 0.750000000000000 0.408333333333333
>> > O 0.304303000000000 0.152151500000000 0.024282833333333 0 0 0
>> > O 0.304303000000000 0.152151500000000 0.357616166666667
>> > O 0.304303000000000 0.652151500000000 0.190949500000000
>> > O 0.304303000000000 0.152151500000000 0.190949500000000
>> > O 0.304303000000000 0.652151500000000 0.024282833333333 0 0 0
>> > O 0.304303000000000 0.652151500000000 0.357616166666667
>> > O 0.695697000000000 0.347848500000000 0.459050500000000
>> > O 0.695697000000000 0.347848500000000 0.292383833333333
>> > O 0.695697000000000 0.847848500000000 0.125717166666667 0 0 0
>> > O 0.695697000000000 0.347848500000000 0.125717166666667 0 0 0
>> > O 0.695697000000000 0.847848500000000 0.459050500000000
>> > O 0.695697000000000 0.847848500000000 0.292383833333333
>> > O 0.804303000000000 0.097848500000000 0.024282833333333 0 0 0
>> > O 0.804303000000000 0.097848500000000 0.357616166666667
>> > O 0.804303000000000 0.597848500000000 0.190949500000000
>> > O 0.804303000000000 0.097848500000000 0.190949500000000
>> > O 0.804303000000000 0.597848500000000 0.024282833333333 0 0 0
>> > O 0.804303000000000 0.597848500000000 0.357616166666667
>> > O 0.195697000000000 0.402151500000000 0.125717166666667 0 0 0
>> > O 0.195697000000000 0.402151500000000 0.459050500000000
>> > O 0.195697000000000 0.902151500000000 0.292383833333333
>> > O 0.195697000000000 0.402151500000000 0.292383833333333
>> > O 0.195697000000000 0.902151500000000 0.125717166666667 0 0 0
>> > O 0.195697000000000 0.902151500000000 0.459050500000000
>> > K_POINTS {automatic}
>> > 4 4 6 1 1 1
>>
>>
>>
>> --
>> Dr. Eleni Chatzikyriakou
>> Computational Physics lab
>> Aristotle University of Thessaloniki
>> elchatz at auth.gr - tel:+30 2310 998109
>>
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>
>
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--
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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