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 <[email protected]> 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 (< > [email protected]>) 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 <[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 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