[QE-users] second scf calculation in relax calculation not converging
Coralie Khabbaz
khabbaz.coralie at gmail.com
Fri Jul 10 20:38:24 CEST 2020
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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