[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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