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
