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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