[QE-users] sternheimer_kernel: root not converged in phonon calculations
pboulet
pascal.boulet at univ-amu.fr
Sun Aug 28 16:06:00 CEST 2022
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
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.: 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.: 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 <mailto:pascal.boulet at univ-amu.fr>
>>
>>
>>
>>
>>
>>
>> _______________________________________________
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> Dr. Lorenzo Paulatto
> IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université
> phone: +33 (0)1 442 79822 / skype: paulatz
> http://www.impmc.upmc.fr/~paulatto/ <http://www.impmc.upmc.fr/~paulatto/> - https://anharmonic.github.io/ <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)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
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