[QE-users] second scf calculation in relax calculation not converging
Coralie Khabbaz
khabbaz.coralie at gmail.com
Fri Jul 10 19:20:13 CEST 2020
I used this value of ecutwfc in all my scf calculations, and it converged
fast. I also performed the exact same relaxation (with the same parameters)
without the CH4 molecule, and it also converged. I don't understand why it
is oscillatory now.
Thank you!
On Fri, 10 Jul 2020 at 13:18, Arles V. Gil Rebaza <arvifis at gmail.com> wrote:
> Dear Coralie, try to increase the ecutwfc value, the value used was chosen
> by convergence?
>
> Best
>
> Dr. Arles V. Gil Rebaza
> IFLP - Argentina
>
> El vie., 10 jul. 2020 a las 14:14, Coralie Khabbaz (<
> khabbaz.coralie at gmail.com>) escribió:
>
>> 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
>>>>>
>>>>>
>>>>>
>>>>> _______________________________________________
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>>>> www.max-centre.eu/quantum-espresso)
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>>>
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>>
>> _______________________________________________
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>
> _______________________________________________
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