[QE-users] second scf calculation in relax calculation not converging
Duy Le
ttduyle at gmail.com
Fri Jul 10 20:52:28 CEST 2020
This is somehow the real-life version of huge force applied on an object
https://www.youtube.com/watch?v=pP88-4AIb1c
After first step, your system is in a weird configuration that the chosen
algorithm can't solve.
Duy Le
(UCF)
On Fri, Jul 10, 2020 at 2:38 PM Coralie Khabbaz <khabbaz.coralie at gmail.com>
wrote:
> Also, when I performed the first relaxation, the first scf step converged
> so then I stopped it, took the new atomic positions I got and redid a
> relaxation calculation. Again, my first step converged but the second
> didn't. I don't understand why the first step converges even with the new
> positions but it didn't converge the first time (at the second step).
>
> On Fri, 10 Jul 2020 at 14:17, Coralie Khabbaz <khabbaz.coralie at gmail.com>
> wrote:
>
>> I don't see why I need to change my structure entirely, as I already
>> performed relaxation calculations and they worked. All my scf calculations
>> also worked. Is there something else you can think of? Thank you!
>>
>> On Fri, 10 Jul 2020 at 14:09, Duy Le <ttduyle at gmail.com> wrote:
>>
>>> Unit should be Ry/au. Try to remake your structure with reasonable bond
>>> length and angle so force can be reduced to as small as possible (less than
>>> 1Ry/au)
>>>
>>> Duy Le
>>> (UCF)
>>>
>>> On Fri, Jul 10, 2020 at 2:02 PM Coralie Khabbaz <
>>> khabbaz.coralie at gmail.com> wrote:
>>>
>>>> My force is around -18900 Ry. Do you think it's reasonable? Thank you!
>>>>
>>>> On Fri, 10 Jul 2020 at 14:00, Duy Le <ttduyle at gmail.com> wrote:
>>>>
>>>>> Meaning not too large. Large forces would lead to bad relaxation to
>>>>> unrealistic structure that cause convergence problems
>>>>>
>>>>> Duy Le
>>>>> (UCF)
>>>>>
>>>>> On Fri, Jul 10, 2020 at 1:13 PM Coralie Khabbaz <
>>>>> khabbaz.coralie at gmail.com> wrote:
>>>>>
>>>>>> Hello Duy Le,
>>>>>>
>>>>>> Thank you so much for your answer. What do you mean by reasonable
>>>>>> forces? I have performed several scf calculations before and I get energy
>>>>>> values that are consistent.
>>>>>>
>>>>>> On Fri, 10 Jul 2020 at 13:08, Duy Le <ttduyle at gmail.com> wrote:
>>>>>>
>>>>>>> It could be because of non-realistic structure as a result of
>>>>>>> relaxation. Please check the force in previously converged scf to see if
>>>>>>> they are reasonable. If not you may need to remake the starting structure
>>>>>>> so it has reasonable forces.
>>>>>>>
>>>>>>> Duy Le
>>>>>>> (UCF)
>>>>>>>
>>>>>>> On Fri, Jul 10, 2020 at 12:53 PM Coralie Khabbaz <
>>>>>>> khabbaz.coralie at gmail.com> wrote:
>>>>>>>
>>>>>>>> Also, when I perform scf calculation (and not relaxation), my
>>>>>>>> energy value converges!!
>>>>>>>>
>>>>>>>> On Fri, 10 Jul 2020 at 12:30, Coralie Khabbaz <
>>>>>>>> khabbaz.coralie at gmail.com> wrote:
>>>>>>>>
>>>>>>>>> Hello,
>>>>>>>>>
>>>>>>>>> I am performing a relaxation calculation on my Tungsten nitride
>>>>>>>>> (WN) slab with a methane molecule adsorbed on its surface. My first scf
>>>>>>>>> calculations always converges, but all the other scf calculations keep
>>>>>>>>> oscillating a little bit, like this:
>>>>>>>>>
>>>>>>>>> iteration #107 ecut= 50.39 Ry beta=0.10
>>>>>>>>> Davidson diagonalization with overlap
>>>>>>>>> ethr = 1.00E-02, avg # of iterations = 3.2
>>>>>>>>>
>>>>>>>>> negative rho (up, down): 1.877E+02 1.832E+02
>>>>>>>>>
>>>>>>>>> total cpu time spent up to now is 6820.6 secs
>>>>>>>>>
>>>>>>>>> total energy = -22310.34633946 Ry
>>>>>>>>> Harris-Foulkes estimate = -22286.51427887 Ry
>>>>>>>>> estimated scf accuracy < 36291.44935321 Ry
>>>>>>>>>
>>>>>>>>> total magnetization = 0.88 Bohr mag/cell
>>>>>>>>> absolute magnetization = 13.09 Bohr mag/cell
>>>>>>>>>
>>>>>>>>> iteration #108 ecut= 50.39 Ry beta=0.10
>>>>>>>>> Davidson diagonalization with overlap
>>>>>>>>> ethr = 1.00E-02, avg # of iterations = 2.0
>>>>>>>>>
>>>>>>>>> negative rho (up, down): 1.828E+02 1.844E+02
>>>>>>>>>
>>>>>>>>> total cpu time spent up to now is 6849.8 secs
>>>>>>>>>
>>>>>>>>> total energy = -22482.46538384 Ry
>>>>>>>>> Harris-Foulkes estimate = -22312.40216721 Ry
>>>>>>>>> estimated scf accuracy < 36350.61037433 Ry
>>>>>>>>>
>>>>>>>>> total magnetization = 0.84 Bohr mag/cell
>>>>>>>>> absolute magnetization = 11.93 Bohr mag/cell
>>>>>>>>>
>>>>>>>>> iteration #109 ecut= 50.39 Ry beta=0.10
>>>>>>>>> Davidson diagonalization with overlap
>>>>>>>>> ethr = 1.00E-02, avg # of iterations = 3.0
>>>>>>>>>
>>>>>>>>> negative rho (up, down): 1.848E+02 1.794E+02
>>>>>>>>>
>>>>>>>>> total cpu time spent up to now is 6888.4 secs
>>>>>>>>>
>>>>>>>>> total energy = -22531.89474337 Ry
>>>>>>>>> Harris-Foulkes estimate = -22546.66368909 Ry
>>>>>>>>> estimated scf accuracy < 34615.41965371 Ry
>>>>>>>>>
>>>>>>>>> total magnetization = 0.49 Bohr mag/cell
>>>>>>>>> absolute magnetization = 8.33 Bohr mag/cell
>>>>>>>>>
>>>>>>>>> iteration #110 ecut= 50.39 Ry beta=0.10
>>>>>>>>> Davidson diagonalization with overlap
>>>>>>>>> ethr = 1.00E-02, avg # of iterations = 3.5
>>>>>>>>>
>>>>>>>>> negative rho (up, down): 1.882E+02 1.776E+02
>>>>>>>>>
>>>>>>>>> total cpu time spent up to now is 6947.2 secs
>>>>>>>>>
>>>>>>>>> total energy = -22697.64012878 Ry
>>>>>>>>> Harris-Foulkes estimate = -22561.26019900 Ry
>>>>>>>>> estimated scf accuracy < 35110.57986884 Ry
>>>>>>>>>
>>>>>>>>> total magnetization = 1.02 Bohr mag/cell
>>>>>>>>> absolute magnetization = 8.80 Bohr mag/cell
>>>>>>>>>
>>>>>>>>> iteration #111 ecut= 50.39 Ry beta=0.10
>>>>>>>>> Davidson diagonalization with overlap
>>>>>>>>> ethr = 1.00E-02, avg # of iterations = 3.0
>>>>>>>>>
>>>>>>>>> negative rho (up, down): 1.953E+02 1.846E+02
>>>>>>>>>
>>>>>>>>> total cpu time spent up to now is 6984.5 secs
>>>>>>>>>
>>>>>>>>> total energy = -22595.85493501 Ry
>>>>>>>>> Harris-Foulkes estimate = -22716.54469069 Ry
>>>>>>>>> estimated scf accuracy < 35636.87841917 Ry
>>>>>>>>>
>>>>>>>>> total magnetization = 1.33 Bohr mag/cell
>>>>>>>>> absolute magnetization = 11.84 Bohr mag/cell
>>>>>>>>>
>>>>>>>>> iteration #112 ecut= 50.39 Ry beta=0.10
>>>>>>>>> Davidson diagonalization with overlap
>>>>>>>>> ethr = 1.00E-02, avg # of iterations = 3.0
>>>>>>>>>
>>>>>>>>> negative rho (up, down): 2.248E+02 1.996E+02
>>>>>>>>>
>>>>>>>>> total cpu time spent up to now is 7023.3 secs
>>>>>>>>>
>>>>>>>>> total energy = -22958.24642440 Ry
>>>>>>>>> Harris-Foulkes estimate = -22626.00971729 Ry
>>>>>>>>> estimated scf accuracy < 38324.66640261 Ry
>>>>>>>>>
>>>>>>>>> total magnetization = 1.31 Bohr mag/cell
>>>>>>>>> absolute magnetization = 10.12 Bohr mag/cell
>>>>>>>>>
>>>>>>>>> iteration #113 ecut= 50.39 Ry beta=0.10
>>>>>>>>> Davidson diagonalization with overlap
>>>>>>>>> ethr = 1.00E-02, avg # of iterations = 3.0
>>>>>>>>>
>>>>>>>>> negative rho (up, down): 2.614E+02 2.124E+02
>>>>>>>>>
>>>>>>>>> total cpu time spent up to now is 7070.7 secs
>>>>>>>>>
>>>>>>>>> total energy = -23388.04862201 Ry
>>>>>>>>> Harris-Foulkes estimate = -23409.72136428 Ry
>>>>>>>>> estimated scf accuracy < 40154.38739523 Ry
>>>>>>>>>
>>>>>>>>> total magnetization = 1.90 Bohr mag/cell
>>>>>>>>> absolute magnetization = 15.87 Bohr mag/cell
>>>>>>>>>
>>>>>>>>> iteration #114 ecut= 50.39 Ry beta=0.10
>>>>>>>>> Davidson diagonalization with overlap
>>>>>>>>> ethr = 1.00E-02, avg # of iterations = 3.5
>>>>>>>>>
>>>>>>>>> negative rho (up, down): 2.824E+02 2.176E+02
>>>>>>>>>
>>>>>>>>> total cpu time spent up to now is 7120.5 secs
>>>>>>>>>
>>>>>>>>> total energy = -23737.17074269 Ry
>>>>>>>>> Harris-Foulkes estimate = -23665.30705552 Ry
>>>>>>>>> estimated scf accuracy < 35266.44456712 Ry
>>>>>>>>>
>>>>>>>>> total magnetization = 2.56 Bohr mag/cell
>>>>>>>>> absolute magnetization = 16.20 Bohr mag/cell
>>>>>>>>>
>>>>>>>>> *How can I make my scf calculation converge?*
>>>>>>>>>
>>>>>>>>> This is my *input* file:
>>>>>>>>>
>>>>>>>>> &CONTROL
>>>>>>>>> calculation = "relax"
>>>>>>>>> forc_conv_thr = 1.00000e-03
>>>>>>>>> max_seconds = 4.32000e+05
>>>>>>>>> nstep = 300
>>>>>>>>> pseudo_dir =
>>>>>>>>> "/home/coralee/projects/def-jkopysci/coralee/.pseudopot"
>>>>>>>>> /
>>>>>>>>>
>>>>>>>>> &SYSTEM
>>>>>>>>> a = 8.32716e+00
>>>>>>>>> angle1(1) = 0.00000e+00
>>>>>>>>> angle1(2) = 0.00000e+00
>>>>>>>>> angle2(1) = 0.00000e+00
>>>>>>>>> angle2(2) = 0.00000e+00
>>>>>>>>> b = 8.98689e+00
>>>>>>>>> c = 2.52767e+01
>>>>>>>>> cosab = 6.12323e-17
>>>>>>>>> cosac = 6.12323e-17
>>>>>>>>> cosbc = -1.85547e-01
>>>>>>>>> degauss = 2.00000e-02
>>>>>>>>> ecutrho = 4.75221e+02
>>>>>>>>> ecutwfc = 5.03902e+01
>>>>>>>>> ibrav = 12
>>>>>>>>> nat = 53
>>>>>>>>> nbnd = 480
>>>>>>>>> nspin = 2
>>>>>>>>> ntyp = 4
>>>>>>>>> occupations = "smearing"
>>>>>>>>> smearing = "gaussian"
>>>>>>>>> starting_magnetization(1) = 2.00000e-01
>>>>>>>>> starting_magnetization(2) = 2.00000e-01
>>>>>>>>> /
>>>>>>>>>
>>>>>>>>> &ELECTRONS
>>>>>>>>> conv_thr = 1.00000e-05
>>>>>>>>> diagonalization = "david"
>>>>>>>>> electron_maxstep = 500
>>>>>>>>> mixing_beta = 1.00000e-01
>>>>>>>>> mixing_mode = "local-TF"
>>>>>>>>> startingpot = "atomic"
>>>>>>>>> startingwfc = "atomic+random"
>>>>>>>>> /
>>>>>>>>>
>>>>>>>>> &IONS
>>>>>>>>> ion_dynamics = "bfgs"
>>>>>>>>> /
>>>>>>>>>
>>>>>>>>> &CELL
>>>>>>>>> /
>>>>>>>>>
>>>>>>>>> K_POINTS {automatic}
>>>>>>>>> 2 2 1 0 0 0
>>>>>>>>>
>>>>>>>>> ATOMIC_SPECIES
>>>>>>>>> N 14.00674 N.pbe-n-kjpaw_psl.1.0.0.UPF
>>>>>>>>> W 183.84000 W.pbe-spn-kjpaw_psl.1.0.0.UPF
>>>>>>>>> C 12.01070 C.pbe-n-kjpaw_psl.1.0.0.UPF
>>>>>>>>> H 1.00794 H.pbe-kjpaw_psl.1.0.0.UPF
>>>>>>>>>
>>>>>>>>> ATOMIC_POSITIONS {angstrom}
>>>>>>>>> N 3.203704 2.747410 14.771098
>>>>>>>>> N 7.372735 2.759212 14.776453
>>>>>>>>> N 3.208642 -1.731177 14.774215
>>>>>>>>> N 7.371486 -1.734287 14.777353
>>>>>>>>> W 3.214859 4.922015 14.312292
>>>>>>>>> W 7.369397 4.914334 14.580589
>>>>>>>>> W 3.207301 0.425737 14.576255
>>>>>>>>> W 7.371014 0.424829 14.576439
>>>>>>>>> N 1.113188 5.239676 14.637084
>>>>>>>>> N 5.300454 5.246400 14.637081
>>>>>>>>> N 1.125960 0.744616 14.647342
>>>>>>>>> N 5.289215 0.745329 14.647446
>>>>>>>>> W 1.122438 3.033042 14.425674
>>>>>>>>> W 5.295367 3.033769 14.426077
>>>>>>>>> W 1.124035 -1.452510 14.426388
>>>>>>>>> W 5.289229 -1.455341 14.427007
>>>>>>>>> N 3.210511 5.196004 12.452975
>>>>>>>>> N 7.370831 5.189844 12.478804
>>>>>>>>> N 3.207641 0.696907 12.479359
>>>>>>>>> N 7.371300 0.696480 12.479853
>>>>>>>>> W 3.206497 3.070844 12.536437
>>>>>>>>> W 7.370775 3.078954 12.541331
>>>>>>>>> W 3.207829 -1.415777 12.539146
>>>>>>>>> W 7.371280 -1.416331 12.539239
>>>>>>>>> N 1.125925 3.569153 12.369437
>>>>>>>>> N 5.289946 3.569319 12.367599
>>>>>>>>> N 1.125855 -0.924614 12.368587
>>>>>>>>> N 5.289457 -0.924540 12.368612
>>>>>>>>> W 1.125854 5.677831 12.169785
>>>>>>>>> W 5.290755 5.676885 12.165625
>>>>>>>>> W 1.126115 1.184835 12.168057
>>>>>>>>> W 5.289247 1.185090 12.168067
>>>>>>>>> N 3.207882 3.506729 10.422372 0 0 0
>>>>>>>>> N 7.371462 3.506729 10.422372 0 0 0
>>>>>>>>> N 3.207882 -0.986715 10.422372 0 0 0
>>>>>>>>> N 7.371462 -0.986715 10.422372 0 0 0
>>>>>>>>> W 3.207882 5.716584 10.333236 0 0 0
>>>>>>>>> W 7.371462 5.716584 10.333236 0 0 0
>>>>>>>>> W 3.207882 1.223140 10.333236 0 0 0
>>>>>>>>> W 7.371462 1.223140 10.333236 0 0 0
>>>>>>>>> N 1.126093 6.199382 10.052766 0 0 0
>>>>>>>>> N 5.289672 6.199382 10.052766 0 0 0
>>>>>>>>> N 1.126093 1.705938 10.052766 0 0 0
>>>>>>>>> N 5.289672 1.705938 10.052766 0 0 0
>>>>>>>>> W 1.126093 3.871912 10.000000 0 0 0
>>>>>>>>> W 5.289672 3.871912 10.000000 0 0 0
>>>>>>>>> W 1.126093 -0.621532 10.000000 0 0 0
>>>>>>>>> W 5.289672 -0.621532 10.000000 0 0 0
>>>>>>>>> C 3.206835 4.918476 16.276735 0 0 0
>>>>>>>>> H 2.573835 4.285476 16.909735 0 0 0
>>>>>>>>> H 3.839835 4.285476 15.643735 0 0 0
>>>>>>>>> H 2.573835 5.551476 15.643735 0 0 0
>>>>>>>>> H 3.839835 5.551476 16.909735 0 0 0
>>>>>>>>>
>>>>>>>>>
>>>>>>>>>
>>>>>>>>> _______________________________________________
>>>>>>>> Quantum ESPRESSO is supported by MaX (
>>>>>>>> www.max-centre.eu/quantum-espresso)
>>>>>>>> users mailing list users at lists.quantum-espresso.org
>>>>>>>> https://lists.quantum-espresso.org/mailman/listinfo/users
>>>>>>>
>>>>>>> _______________________________________________
>>>>>>> Quantum ESPRESSO is supported by MaX (
>>>>>>> www.max-centre.eu/quantum-espresso)
>>>>>>> users mailing list users at lists.quantum-espresso.org
>>>>>>> https://lists.quantum-espresso.org/mailman/listinfo/users
>>>>>>
>>>>>>
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