[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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