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.cora...@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 <ttdu...@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.cora...@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.cora...@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@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@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@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users
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