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 <[email protected]> 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 <[email protected]> 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 < >> [email protected]> 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 <[email protected]> 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 < >>>> [email protected]> 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 <[email protected]> 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 < >>>>>> [email protected]> wrote: >>>>>> >>>>>>> Also, when I perform scf calculation (and not relaxation), my energy >>>>>>> value converges!! >>>>>>> >>>>>>> On Fri, 10 Jul 2020 at 12:30, Coralie Khabbaz < >>>>>>> [email protected]> 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 [email protected] >>>>>>> https://lists.quantum-espresso.org/mailman/listinfo/users >>>>>> >>>>>> _______________________________________________ >>>>>> Quantum ESPRESSO is supported by MaX ( >>>>>> www.max-centre.eu/quantum-espresso) >>>>>> users mailing list [email protected] >>>>>> https://lists.quantum-espresso.org/mailman/listinfo/users >>>>> >>>>>
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