[QE-users] sternheimer_kernel: root not converged in phonon calculations
Lorenzo Paulatto
lorenzo.paulatto at cnrs.fr
Sun Aug 28 17:29:22 CEST 2022
It seems to converge just fine on my desktop pc.
I see that your outdir starts with /ccc, are you by any chance running
on the CEA Irene Rome AMD machine?
I had all kind of random bad results on it, compiling with eithe ifort
or nvfort (gfortran without mkl was fine but slow), to the point that I
just gave and only use Idris since.
hth
On 28/08/2022 16:06, pboulet wrote:
> Bonjour Lorenzo,
>
> Thank you for your help.
> The problem appears right at q-point #2 and representation #1.
>
> I have put an archive of the most important files at this address
> (that hopefully help to reproduce/restart the calculations):
> https://filesender.renater.fr/?s=download&token=759fb88f-1374-4029-bcb4-73d7c23d7975
> <https://filesender.renater.fr/?s=download&token=759fb88f-1374-4029-bcb4-73d7c23d7975>
>
> Here is also a more detailed summary of the output file from ph.x.
>
> At the beginning of the output:
> >>>>>
> Reading input from Mg2Si.in <http://Mg2Si.in>
>
> Reading xml data from directory:
>
> ./Mg2Si.save/
>
> IMPORTANT: XC functional enforced from input :
> Exchange-correlation= PBE
> ( 1 4 3 4 0 0 0)
> Any further DFT definition will be discarded
> Please, verify this is what you really want
>
>
> Parallelization info
> --------------------
> sticks: dense smooth PW G-vecs: dense smooth PW
> Min 41 41 12 1225 1225 192
> Max 42 42 13 1229 1229 195
> Sum 1993 1993 583 58887 58887 9257
>
> Using Slab Decomposition
>
>
> negative rho (up, down): 1.928E+00 0.000E+00
> Reading collected, re-writing distributed wavefunctions
>
> Saving dvscf to file. Distribute only q points, not irreducible
> represetations.
> 7 / 8 q-points for this run, from 2 to 8:
> N xq(1) xq(2) xq(3)
> 1 0.000000000 0.000000000 0.000000000
> 2 -0.250000000 0.250000000 -0.250000000
> 3 0.500000000 -0.500000000 0.500000000
> 4 0.000000000 0.500000000 0.000000000
> 5 0.750000000 -0.250000000 0.750000000
> 6 0.500000000 0.000000000 0.500000000
> 7 0.000000000 -1.000000000 0.000000000
> 8 -0.500000000 -1.000000000 0.000000000
>
>
> Calculation of q = -0.2500000 0.2500000 -0.2500000
>
> Bands found: reading from ./_ph0/Mg2Si.q_2/
>
> Reading xml data from directory:
>
> ./_ph0/Mg2Si.q_2/Mg2Si.save/
> Message from routine qexsd_readschema :
> input info not found or not readable in xml file
>
> IMPORTANT: XC functional enforced from input :
> Exchange-correlation= PBE
> ( 1 4 3 4 0 0 0)
> Any further DFT definition will be discarded
> Please, verify this is what you really want
>
> <<<<<<<<<<
>
> Later in the output, that’s the q-point #2, where ph.x fails:
> >>>>>
> Computing dynamical matrix for
> q = ( -0.2500000 0.2500000 -0.2500000 )
>
> 6 Sym.Ops. (no q -> -q+G )
> <<<<<
>
> Then, note that there is a lot of k-points for this q-point…
> >>>>>>>>
> G cutoff = 1468.0362 ( 1226 G-vectors) FFT grid: ( 60, 60, 60)
> number of k points= 816
> <<<<<<<<
>
>
> For the representations:
>
> >>>>>>>>
> Representation 1 1 modes - To be done
> Irreps are as follows:
>
> mode # 1
> ( -0.57735 0.00000 )
> ( 0.57735 -0.00000 )
> ( -0.57735 -0.00000 )
> ( 0.00000 0.00000 )
> ( 0.00000 0.00000 )
> ( 0.00000 0.00000 )
> ( 0.00000 0.00000 )
> ( 0.00000 0.00000 )
> ( 0.00000 0.00000 )
>
> Representation 2 2 modes - To be done
> Irreps are as follows:
>
> mode # 2 mode # 3
> ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
> ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
> ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
> ( -0.09481 0.00000 ) ( -0.81097 0.00000 )
> ( 0.65492 0.00000 ) ( -0.48760 -0.00000 )
> ( 0.74973 0.00000 ) ( 0.32338 0.00000 )
> ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
> ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
> ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
>
> Representation 3 1 modes - To be done
> Irreps are as follows:
>
> mode # 4
> ( 0.00000 0.00000 )
> ( 0.00000 0.00000 )
> ( 0.00000 0.00000 )
> ( 0.00000 0.00000 )
> ( 0.00000 0.00000 )
> ( 0.00000 0.00000 )
> ( -0.57735 0.00000 )
> ( 0.57735 0.00000 )
> ( -0.57735 -0.00000 )
>
> Representation 4 2 modes - To be done
> Irreps are as follows:
>
> mode # 5 mode # 6
> ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
> ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
> ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
> ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
> ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
> ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
> ( -0.53501 0.00000 ) ( -0.61679 0.00000 )
> ( -0.31285 0.53223 ) ( -0.26906 -0.46166 )
> ( 0.22215 0.53223 ) ( 0.34773 -0.46166 )
>
> Representation 5 1 modes - To be done
> Irreps are as follows:
>
> mode # 7
> ( 0.00000 0.00000 )
> ( 0.00000 0.00000 )
> ( 0.00000 0.00000 )
> ( -0.57735 0.00000 )
> ( 0.57735 0.00000 )
> ( -0.57735 -0.00000 )
> ( 0.00000 0.00000 )
> ( 0.00000 0.00000 )
> ( 0.00000 0.00000 )
>
> Representation 6 2 modes - To be done
> Irreps are as follows:
>
> mode # 8 mode # 9
> ( -0.40825 0.00000 ) ( -0.70711 0.00000 )
> ( -0.81648 0.00399 ) ( -0.00001 -0.00230 )
> ( -0.40824 0.00399 ) ( 0.70710 -0.00230 )
> ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
> ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
> ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
> ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
> ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
> ( 0.00000 0.00000 ) ( 0.00000 0.00000 )
>
>
> PHONON : 7.65s CPU 11.31s WALL
>
>
>
> Representation # 1 mode # 1
>
> Self-consistent Calculation
> kpoint 5 sternheimer_kernel: root not converged, thresh <
> 2.227E+03
> kpoint 6 sternheimer_kernel: root not converged, thresh <
> 1.393E+11
> kpoint 13 sternheimer_kernel: root not converged, thresh <
> 1.425E+04
> kpoint 14 sternheimer_kernel: root not converged, thresh <
> 1.223E+11
> kpoint 21 sternheimer_kernel: root not converged, thresh <
> 1.368E+10
> …
> kpoint 198 sternheimer_kernel: root not converged, thresh <
> 2.098E+11
> kpoint 200 sternheimer_kernel: root not converged, thresh <
> 4.597E+03
> kpoint 203 sternheimer_kernel: root not converged, thresh <
> 3.231E+11
>
> iter # 17 total cpu time : 77.1 secs av.it <http://av.it>.:
> 35.1
> thresh= 1.000E-02 alpha_mix = 0.100 |ddv_scf|^2 = 2.286E+37
> kpoint 5 sternheimer_kernel: root not converged, thresh <
> 7.024E-01
> kpoint 6 sternheimer_kernel: root not converged, thresh <
> 5.781E+13
> kpoint 7 sternheimer_kernel: root not converged, thresh <
> 2.895E+07
> kpoint 12 sternheimer_kernel: root not converged, thresh <
> 3.097E+06
> …
> iter # 18 total cpu time : 212.6 secs av.it <http://av.it>.: 83.3
> thresh= 1.000E-02 alpha_mix = 0.100 |ddv_scf|^2 = 4.537E+41
> kpoint 5 sternheimer_kernel: root not converged, thresh <
> 2.236E+14
> kpoint 6 sternheimer_kernel: root not converged, thresh <
> 3.750E+00
> kpoint 7 sternheimer_kernel: root not converged, thresh <
> 7.790E+14
> kpoint 13 sternheimer_kernel: root not converged, thresh <
> 3.059E+10
> kpoint 14 sternheimer_kernel: root not converged, thresh <
> 1.581E+18
> kpoint 21 sternheimer_kernel: root not converged, thresh <
> 3.527E+19
> …
> <<<<<<<<<<<
>
> If more information is needed, please ask me.
>
> Best,
> Pascal
>
>
>
>> Le 28 août 2022 à 10:21, Lorenzo Paulatto <lorenzo.paulatto at cnrs.fr>
>> a écrit :
>>
>> Bonjour Pascal,
>>
>> on which representation of which q-point does this happen?
>>
>> The first rep of q-point 2 seems to converge perfectly fine on my PC.
>>
>> I'd try to reproduce, but I would rather avoid repeating all the points.
>>
>> cheers
>>
>> On 27/08/2022 17:57, pboulet wrote:
>>> Dear all,
>>>
>>> I am encountering the problem mentioned in the subject of this post.
>>>
>>> Do you know to solve this problem?
>>>
>>> I am running ph.x on Mg2Si (not a big deal!) with NC
>>> pseudopotentials from dojo website.
>>> I have optimized the structure, then ran a SCF with 60 k-points.
>>>
>>> Here is the input for ph.x:
>>> Mg2Si Phonon
>>> &inputph
>>> verbosity = 'high',
>>> alpha_mix(1)= 0.1,
>>> tr2_ph = 1.0d-12,
>>> diagonalization = 'cg',
>>> prefix = 'Mg2Si',
>>> ldisp = .true.,
>>> epsil = .true.,
>>> lqdir = .true.,
>>> search_sym = .false.
>>> fildyn = 'Mg2Si.dyn.xml',
>>> fildvscf = 'dvscf'
>>> recover = .true.,
>>> start_q = 2, last_q = 8,
>>> nq1=4, nq2=4, nq3=4,
>>> /
>>>
>>> and a sample of the output:
>>> iter # 41 total cpu time : 5901.1 secs av.it <http://av.it/>.: 210.4
>>> thresh= 1.000E-02 alpha_mix = 0.100 |ddv_scf|^2 = 1.350+100
>>> kpoint 3 sternheimer_kernel: root not converged, thresh <
>>> 3.699E+06
>>> kpoint 4 sternheimer_kernel: root not converged, thresh <
>>> 2.570E+03
>>> kpoint 5 sternheimer_kernel: root not converged, thresh <
>>> 1.322E+43
>>> kpoint 6 sternheimer_kernel: root not converged, thresh <
>>> 4.836E+01
>>> kpoint 7 sternheimer_kernel: root not converged, thresh <
>>> 2.110E-01
>>> kpoint 12 sternheimer_kernel: root not converged, thresh <
>>> 2.237E+25
>>> kpoint 13 sternheimer_kernel: root not converged, thresh <
>>> 1.420E+01
>>> kpoint 14 sternheimer_kernel: root not converged, thresh <
>>> 1.199E+21
>>> kpoint 15 sternheimer_kernel: root not converged, thresh <
>>> 6.741E+07
>>> kpoint 18 sternheimer_kernel: root not converged, thresh <
>>> 8.917E+00
>>>
>>> Note that the calculation ran fine for the Gamma point, so in the
>>> present run I ‘recovered’ for k-points 2 to 8.
>>>
>>> The input file for the SCF calculation is:
>>> &CONTROL
>>> title = 'Mg2Si',
>>> calculation = 'scf',
>>> etot_conv_thr = 1d-9,
>>> tprnfor = .true.,
>>> tstress = .true.,
>>> restart_mode = 'restart',
>>> verbosity = 'high',
>>> prefix = 'Mg2Si',
>>> wf_collect = .true.,
>>> /
>>> &SYSTEM
>>> ibrav = 2,
>>> celldm(1) = 12.037d0,
>>> nat = 3,
>>> ntyp = 2,
>>> ecutwfc = 100.d0,
>>> ecutrho = 400.d0,
>>> occupations = 'fixed',
>>> nbnd = 20,
>>> /
>>> &ELECTRONS
>>> conv_thr = 1d-12,
>>> mixing_beta = 0.2d0,
>>> /
>>> ATOMIC_SPECIES
>>> Mg 24.3 Mg.upf
>>> Si 28.1 Si.upf
>>>
>>> ATOMIC_POSITIONS crystal
>>> Si 0.000000000 0.000000000 0.000000000
>>> Mg 0.250000000 0.250000000 0.250000000
>>> Mg 0.750000000 0.750000000 0.750000000
>>>
>>> K_POINTS automatic
>>> 8 8 8 1 1 1
>>>
>>> Thank you for your help and time.
>>> Best regards,
>>> Pascal
>>>
>>> .
>>> Pascal Boulet
>>> —
>>> /Professor in computational materials chemistry - DEPARTMENT OF
>>> CHEMISTRY/
>>> University of Aix-Marseille - Avenue Escadrille Normandie Niemen -
>>> F-13013 Marseille - FRANCE
>>> Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
>>> Email : pascal.boulet at univ-amu.fr
>>>
>>>
>>>
>>>
>>>
>>> _______________________________________________
>>> The Quantum ESPRESSO community stands by the Ukrainian
>>> people and expresses its concerns about the devastating
>>> effects that the Russian military offensive has on their
>>> country and on the free and peaceful scientific, cultural,
>>> and economic cooperation amongst peoples
>>> _______________________________________________
>>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>>> users mailing listusers at lists.quantum-espresso.org
>>> https://lists.quantum-espresso.org/mailman/listinfo/users
>> --
>> Dr. Lorenzo Paulatto
>> IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université
>> phone: +33 (0)1 442 79822 / skype: paulatz
>> http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/
>> 23-24/423 B115, 4 place Jussieu 75252 Paris CX 05
>> _______________________________________________
>> The Quantum ESPRESSO community stands by the Ukrainian
>> people and expresses its concerns about the devastating
>> effects that the Russian military offensive has on their
>> country and on the free and peaceful scientific, cultural,
>> and economic cooperation amongst peoples
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu
>> <http://www.max-centre.eu>)
>> users mailing list users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
>
> _______________________________________________
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing listusers at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
--
Dr. Lorenzo Paulatto
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université
phone: +33 (0)1 442 79822 / skype: paulatz
http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20220828/2d5d61d7/attachment.html>
More information about the users
mailing list