[QE-users] second scf calculation in relax calculation not converging
Coralie Khabbaz
khabbaz.coralie at gmail.com
Fri Jul 10 18:30:50 CEST 2020
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
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