[Pw_forum] Problems computing cholensky

Sun Feb 25 00:25:16 CET 2018

Hi Laurens,

The following input file is for a 24 atom anatase (001) slab separated by
12.5 angstroms of vacuum that relaxes without error messages (at least on
my system).

cat > $INFILE << EOF

&CONTROL

 calculation = 'relax',

 restart_mode = 'from_scratch',

 prefix='$PREFIX',

 pseudo_dir='$PSEUDO_DIR',

 tstress=.true.,

 tprnfor=.true.,

/

&SYSTEM

 ibrav=0,

 nat=24,

 ntyp=2,

 ecutwfc=60,

 ecutrho=500,

 occupations='smearing',

 smearing='gaussian',

 degauss=0.01

/

&ELECTRONS

 conv_thr = 1.0D-6,

 mixing_mode = 'local-TF',

 mixing_beta = 0.3d0,

 diagonalization = 'david',

/

&IONS

 ion_dynamics='bfgs',

/

&CELL

 cell_dynamics = 'bfgs',

 press=0.1d0,

/

ATOMIC_SPECIES

 Ti 47.88d0 Ti_PBE.UPF

 O  16.00d0 O_PBE.UPF

CELL_PARAMETERS

14.36733988d0      0.0d0      0.0d0

0.0d0      7.18366994d0      0.0d0

0.0d0      0.0d0     41.94037d0

ATOMIC_POSITIONS angstrom

Ti          -0.000000  -0.000000   5.484694

Ti           1.900716   1.900716  10.331637

Ti          -0.000000   1.900716   7.908166

Ti           1.900716  -0.000000  12.755109

O           -0.000000  -0.000000   7.423471

O            1.900716   1.900716  12.270415

O            0.000000   1.900716   9.846943

O            1.900716   0.000000   5.000000

O            1.900716  -0.000000  10.816332

O            0.000000   1.900716   5.969388

O            1.900716   1.900716   8.392860

O           -0.000000  -0.000000  13.239803

Ti           3.801433  -0.000000   5.484694

Ti           5.702149   1.900716  10.331637

Ti           3.801433   1.900716   7.908166

Ti           5.702149  -0.000000  12.755109

O            3.801433  -0.000000   7.423471

O            5.702149   1.900716  12.270415

O            3.801433   1.900716   9.846943

O            5.702149   0.000000   5.000000

O            5.702149  -0.000000  10.816332

O            3.801433   1.900716   5.969388

O            5.702149   1.900716   8.392860

O            3.801433  -0.000000  13.239803

K_POINTS automatic

  4 4 1 0 0 0

EOF

module load espresso/5.4.0

ibrun pw.x < $INFILE > $OUTFILE # Run the executable named pw.x

rm *.igk *.wfc*

rm -r *.save

Will DeBenedetti
Grad Student
Cornell University

On Sat, Feb 24, 2018 at 2:53 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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