Dear cp2k community<div><br /></div><div>I am a new user of cp2k, and I am trying to do an energy calculation of a WO3 slab. In the DIAGONALIZATION subsection, the default ALGORITHM setup could not converge the calculation. I tried with DAVIDSON, and managed to get the calculation "converged". However, when I checked the calculation process, I found that the calculation might not truely converged. Here is the scf process:</div><div><br /></div><div> SCF WAVEFUNCTION OPTIMIZATION<br /><br /> Step Update method Time Convergence Total energy Change<br /> ------------------------------------------------------------------------------<br /> POISSON| Poisson solver converged in 1 iteration. <br /> 1 NoMix/Dav. 0.40E+00 14.1 1.93787018 -10893.8156308417 -1.09E+04<br /> POISSON| Poisson solver converged in 1 iteration. <br /> 2 Broy./Dav. 0.40E+00 10.2 11.49045924 -10758.8227421560 1.35E+02<br /> POISSON| Poisson solver converged in 1 iteration. <br /> 3 Broy./Dav. 0.40E+00 10.2 10.46847170 -10578.0479201526 1.81E+02<br /> POISSON| Poisson solver converged in 1 iteration. <br /> 4 Broy./Dav. 0.40E+00 10.2 5.59099113 -10730.9251099218 -1.53E+02<br /> POISSON| Poisson solver converged in 1 iteration. <br /> 5 Broy./Dav. 0.40E+00 10.3 0.42627641 -10899.9810917096 -1.69E+02<br /> POISSON| Poisson solver converged in 1 iteration. <br /> 6 Broy./Dav. 0.40E+00 10.3 1.69147304 -11052.8641341044 -1.53E+02<br /> POISSON| Poisson solver converged in 1 iteration. <br /> 7 Broy./Dav. 0.40E+00 10.3 1.32338206 -11163.3699094426 -1.11E+02<br /> POISSON| Poisson solver converged in 1 iteration. <br /> 8 Broy./Dav. 0.40E+00 10.4 0.87180172 -11201.9004837754 -3.85E+01<br /> POISSON| Poisson solver converged in 1 iteration. <br /> 9 Broy./Dav. 0.40E+00 10.4 1.44385395 -11197.9567093136 3.94E+00<br /> POISSON| Poisson solver converged in 1 iteration. <br /> 10 Broy./Dav. 0.40E+00 10.5 1.80357315 -11190.5487526823 7.41E+00<br /> POISSON| Poisson solver converged in 1 iteration. <br /> 11 Broy./Dav. 0.40E+00 10.5 1.78527179 -11189.7848723211 7.64E-01<br /> POISSON| Poisson solver converged in 1 iteration. <br /> 12 Broy./Dav. 0.40E+00 10.5 1.29607565 -11222.0507220931 -3.23E+01<br /> POISSON| Poisson solver converged in 1 iteration. <br /> 13 Broy./Dav. 0.40E+00 10.5 1.90950247 -11205.3665241203 1.67E+01<br /> POISSON| Poisson solver converged in 1 iteration. <br /> 14 Broy./Dav. 0.40E+00 10.5 1.78003821 -11180.9128705079 2.45E+01<br /> POISSON| Poisson solver converged in 1 iteration. <br /> 15 Broy./Dav. 0.40E+00 10.5 0.47105641 -11168.1744067137 1.27E+01<br /> POISSON| Poisson solver converged in 1 iteration. <br /> 16 Broy./Dav. 0.40E+00 10.5 0.70553900 -11164.5328141507 3.64E+00<br /> POISSON| Poisson solver converged in 1 iteration. <br /> 17 Broy./Dav. 0.40E+00 10.5 1.81922711 -11167.2807185098 -2.75E+00<br /> POISSON| Poisson solver converged in 1 iteration. <br /> 18 Broy./Dav. 0.40E+00 10.5 1.78067717 -11177.8700988120 -1.06E+01<br /> POISSON| Poisson solver converged in 1 iteration. <br /> 19 Broy./Dav. 0.40E+00 10.5 1.19231111 -11194.6481976790 -1.68E+01<br /> POISSON| Poisson solver converged in 1 iteration. <br /> 20 Broy./Dav. 0.40E+00 16.3 1.75890726 -11195.3644120988 -7.16E-01<br /> POISSON| Poisson solver converged in 1 iteration. <br /> 21 Broy./Dav. 0.40E+00 10.5 1.82585112 -11169.2912594905 2.61E+01<br /> POISSON| Poisson solver converged in 1 iteration. <br /> 22 Broy./Dav. 0.40E+00 10.5 1.81789781 -11188.2772906849 -1.90E+01<br /> POISSON| Poisson solver converged in 1 iteration. <br /> 23 Broy./Dav. 0.40E+00 11.4 1.89034157 -11187.8785538563 3.99E-01<br /> POISSON| Poisson solver converged in 1 iteration. <br /> 24 Broy./Dav. 0.40E+00 11.7 1.48829146 -11432.8928813799 -2.45E+02<br /> POISSON| Poisson solver converged in 1 iteration. <br /> 25 Broy./Dav. 0.40E+00 11.3 1.70554652 -11406.3661456862 2.65E+01<br /> POISSON| Poisson solver converged in 1 iteration. <br /> 26 Broy./Dav. 0.40E+00 10.5 0.20119363 -12615.6648838136 -1.21E+03<br /> POISSON| Poisson solver converged in 1 iteration. <br /> 27 Broy./Dav. 0.40E+00 10.8 1.63762659 -12617.0960578040 -1.43E+00<br /> POISSON| Poisson solver converged in 1 iteration. <br /> 28 Broy./Dav. 0.40E+00 10.8 1.69812030 -12569.0102432443 4.81E+01<br /> POISSON| Poisson solver converged in 1 iteration. <br /> 29 Broy./Dav. 0.40E+00 10.8 1.75467632 -12579.9263952916 -1.09E+01<br /> POISSON| Poisson solver converged in 1 iteration. <br /> 30 Broy./Dav. 0.40E+00 10.6 1.95426159 -12553.9918582203 2.59E+01<br /> POISSON| Poisson solver converged in 1 iteration. <br /> 31 Broy./Dav. 0.40E+00 10.6 1.75567134 -14110.1762008493 -1.56E+03<br /> POISSON| Poisson solver converged in 1 iteration. <br /> 32 Broy./Dav. 0.40E+00 9.0 1.69536393 -12882.0530608784 1.23E+03<br /> POISSON| Poisson solver converged in 1 iteration. <br /> 33 Broy./Dav. 0.40E+00 7.1 0.0000E+00 -14218.4234146328 -1.34E+03<br /><br /> *** SCF run converged in 33 steps ***<br /></div><div><br /></div><div>Could anyone tell me what happened? I attached the input file for references.</div><div><br /></div><div>Thanks and regards</div>
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