[Pw_forum] vc-relax applied to my 60 atom supercell
Elie Moujaes
elie.moujaes at hotmail.co.uk
Mon Aug 2 15:47:26 CEST 2010
Dear all,
Coming back to my problem of the 60 atom supercell system I am trying to relax. I required a threshold on the force of 1 x 10^-2 and a pressure of 0. The last calculation gave a total force of 0.06 and a Pressure of -1.43. The next calculation started but it stopped at iteration #4. What does that mean? Does it mean that the system cannot be relaxed further? You will find that part of the output below..
Thanks for your help
Elie Moujaes
University of Nottingham
NG7 2RD
UK
convergence has been achieved in 10 iterations
Forces acting on atoms (Ry/au):
negative rho (up, down): 0.919E-03 0.000E+00
atom 1 type 1 force = 0.00944017 0.00012592 0.00000000
atom 2 type 1 force = -0.00488708 -0.00213113 0.00000000
atom 3 type 1 force = 0.00664077 0.00464042 0.00000000
atom 4 type 1 force = 0.00096759 -0.00458671 0.00000000
atom 5 type 1 force = 0.01002253 -0.01308239 0.00000000
atom 6 type 1 force = 0.00799961 -0.00238724 0.00000000
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Total force = 0.061991 Total SCF correction = 0.001951
entering subroutine stress ...
negative rho (up, down): 0.919E-03 0.000E+00
total stress (Ry/bohr**3) (kbar) P= -1.43
-0.00000390 0.00000845 0.00000000 -0.57 1.24 0.00
0.00000845 -0.00002347 0.00000000 1.24 -3.45 0.00
0.00000000 0.00000000 -0.00000185 0.00 0.00 -0.27
number of scf cycles = 14
number of bfgs steps = 11
enthalpy old = -1068.3030395302 Ry
enthalpy new = -1068.3098378481 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.2403077890 bohr
new conv_thr = 0.0000015904 Ry
new unit-cell volume = 9735.83760 a.u.^3 ( 1442.70227 Ang^3 )
CELL_PARAMETERS (alat)
24.058294126 -0.002192356 0.000000000
-0.001341739 6.509292054 0.000000000
0.000000000 0.000000000 9.212515550
ATOMIC_POSITIONS (angstrom)
C -11.335280905 -3.515203132 0.000000000
C -10.657767548 -1.149649613 0.000000000
C -12.033031163 -7.107759788 0.000000000
C -12.031326615 -5.724096322 0.000000000
C -10.944247190 -4.869160124 0.000000000
C -10.338808038 -2.534974709 0.000000000
C -8.985760316 -3.012717974 0.000000000
C -8.192434693 -0.717181304 0.000000000
C -9.526336004 -6.767499680 0.000000000
C -9.682866449 -5.356879517 0.000000000
C -8.653891794 -4.400804217 0.000000000
C -7.911461714 -2.099192195 0.000000000
C -6.578108913 -2.564323810 0.000000000
C -5.806387518 -0.245896701 0.000000000
C -7.125796276 -6.285858068 0.000000000
C -7.349229181 -4.878790195 0.000000000
C -6.284145613 -3.951282991 0.000000000
C -5.517574956 -1.633184889 0.000000000
C -4.178728834 -2.099522550 0.000000000
C -3.424138062 0.202618721 0.000000000
C -4.737058424 -5.828536905 0.000000000
C -4.961882542 -4.420577505 0.000000000
C -3.892737039 -3.482790455 0.000000000
C -3.097430525 -1.187683989 0.000000000
C -1.730699233 -1.658846422 0.000000000
C -1.110502040 0.680446865 0.000000000
C -2.384811748 -5.350149373 0.000000000
C -2.546600674 -3.937650826 0.000000000
C -1.403364997 -3.046551554 0.000000000
C -0.715541301 -0.676400470 0.000000000
C 0.713170432 -0.676470962 0.000000000
C 1.105099243 0.680029519 0.000000000
C -0.000673053 -4.977164160 0.000000000
C -0.000879723 -3.593109373 0.000000000
C 1.399998538 -3.046541966 0.000000000
C 1.726158571 -1.659274114 0.000000000
C 3.088907501 -1.187830369 0.000000000
C 3.413577242 0.201583523 0.000000000
C 2.380884236 -5.349818198 0.000000000
C 2.540180472 -3.938378442 0.000000000
C 3.883120559 -3.483612146 0.000000000
C 4.167810371 -2.100500424 0.000000000
C 5.503697730 -1.632252402 0.000000000
C 5.791361812 -0.246027847 0.000000000
C 4.726465742 -5.828725203 0.000000000
C 4.951407014 -4.420956882 0.000000000
C 6.271404898 -3.950299333 0.000000000
C 6.560859752 -2.564412490 0.000000000
C 7.893877259 -2.094718931 0.000000000
C 8.175441759 -0.716749156 0.000000000
C 7.113957767 -6.283092448 0.000000000
C 7.335009264 -4.876554488 0.000000000
C 8.641907380 -4.398668976 0.000000000
C 8.967995800 -3.009028351 0.000000000
C 10.322227945 -2.532973131 0.000000000
C 10.649883277 -1.152489915 0.000000000
C 9.516365619 -6.770006826 0.000000000
C 9.671733891 -5.358446514 0.000000000
C 10.927903455 -4.877297400 0.000000000
C 11.314745281 -3.523759121 0.000000000
Writing output data file GB mgraphene.save
Check: negative starting charge= -0.000302
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.5000000
k( 2) = ( -0.0000070 -0.0768133 0.0000000), wk = 0.5000000
k( 3) = ( -0.0207829 -0.0000043 0.0000000), wk = 0.5000000
k( 4) = ( -0.0207899 -0.0768176 0.0000000), wk = 0.5000000
Check: negative/imaginary core charge= -0.000022 0.000000
Check: negative starting charge= -0.000104
negative rho (up, down): 0.901E-03 0.000E+00
extrapolated charge 234.99577, renormalised to 240.00000
total cpu time spent up to now is 825113.33 secs
per-process dynamical memory: 591.4 Mb
Self-consistent Calculation
iteration # 1 ecut= 37.00 Ry beta=0.30
Davidson diagonalization with overlap
c_bands: 2 eigenvalues not converged
c_bands: 5 eigenvalues not converged
ethr = 1.00E-06, avg # of iterations = 17.5
negative rho (up, down): 0.864E-03 0.000E+00
total cpu time spent up to now is 836679.69 secs
total energy = -1068.09001313 Ry
Harris-Foulkes estimate = -1115.18009924 Ry
estimated scf accuracy < 0.12699097 Ry
iteration # 2 ecut= 37.00 Ry beta=0.30
Davidson diagonalization with overlap
c_bands: 3 eigenvalues not converged
c_bands: 2 eigenvalues not converged
ethr = 5.29E-05, avg # of iterations = 12.5
negative rho (up, down): 0.805E-03 0.000E+00
total cpu time spent up to now is 843376.19 secs
total energy = -1068.32156427 Ry
Harris-Foulkes estimate = -1068.33514014 Ry
estimated scf accuracy < 0.04931700 Ry
iteration # 3 ecut= 37.00 Ry beta=0.30
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
ethr = 2.05E-05, avg # of iterations = 9.5
negative rho (up, down): 0.771E-03 0.000E+00
total cpu time spent up to now is 846460.78 secs
total energy = -1068.31941742 Ry
Harris-Foulkes estimate = -1068.32369757 Ry
estimated scf accuracy < 0.02098853 Ry
iteration # 4 ecut= 37.00 Ry beta=0.30
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