[QE-users] second scf calculation in relax calculation not converging
Coralie Khabbaz
khabbaz.coralie at gmail.com
Fri Jul 10 19:13:19 CEST 2020
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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