<div dir="ltr">Dear <span lang="EN-US" style="font-size: 10pt; font-family: Arial, sans-serif; background-image: initial; background-position: initial; background-size: initial; background-repeat: initial; background-attachment: initial; background-origin: initial; background-clip: initial;">Ari Paavo Seitsonen,<o:p></o:p> Why the calculation stops, well could be a problem on your setup; I do not see a reason CP2K to stop otherwise. Is there any other output, for example from the queueing system that could hint the reason for stopping?<o:p></o:p> I have some output files (in the attachment), and no queueing system, I use a single machine with 24CPU for calculation. <o:p></o:p> Does the electronic structure converge? If not, I would go for smaller value of 'ALPHA'. Your basis set is quite small, value for 'EPS_DEFAULT' quite large (usually 1e-14 or so).<o:p></o:p> The electronic structure converged (I have used the same parameters by VASP, and there is no problem). I have used the small ALPHA=0.1, changed basis set with PADE, EPS_DEFAULT=1E-14, but the CP2K simulations stops at 97 steps. So by CTRL-C terminated the calculation.<o:p></o:p> Are 200 added states enough, with the large broadening that you are using? You do not seem to include spin-polarisation in the calculation, is that intentional?<o:p></o:p> Yes, 200 added states are enough by the occupation number output. Yes, I don’t open the spin-polarization in the calculation.<o:p></o:p> The time constant in the Nosé-Hoover is very short, probably leading to difficulties in keeping the average temperature ('CSVR' is better in cases when asking for very fast equilibration).<o:p></o:p> CSVR replaced the Nose-Hoover method, and the time constant set 1000, but the calculation still stop at 97 steps and the average temperature is lower than I set.<o:p></o:p> By the way, how to choose an appropriate basis set? From the basis_set file, there are only several basis set. And the basis set can be constructed by myself?<o:p></o:p> Best regards,<o:p></o:p> ZJ.<o:p></o:p> 在 2017年2月19日星期日 UTC+8下午5:57:21，Ari Paavo Seitsonen写道：<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Dear Zhifu Jian,<div> </div><div> I see some problems in your simulation: Why the calculation stops, well could be a problem on your setup; I do not see a reason CP2K to stop otherwise. Is there any other output, for example from the queueing system that could hint the reason for stopping?</div><div> </div><div> Does the electronic structure converge? If not, I would go for smaller value of 'ALPHA'. Your basis set is quite small, value for 'EPS_DEFAULT' quite large (usually 1e-14 or so). Are 200 added states enough, with the large broadening that you are using? You do not seem to include spin-polarisation in the calculation, is that intentional? The time constant in the Nosé-Hoover is very short, probably leading to difficulties in keeping the average temperature ('CSVR' is better in cases when asking for very fast equilibration).</div><div> </div><div> Greetings from Paris,</div><div> </div><div> apsi</div></div><div> <div class="gmail_quote">2017-02-19 2:46 GMT+01:00 <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="Rwjiuz1kCQAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">jia...@gmail.com</a>>: <blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear all, When I do a DFT-MD simulation, there are some problems, 1. In NVT ensemble, when I do MD, the simulation stop after 40-50 steps. When I open the output file, the calculation stops at an electronic step, Such as: SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 0.7 0.14977302 -2040.1579823603 -2.04E+03 2 Broy./Diag. 0.40E+00 0.8 0.70593320 -2040.2840422664 -1.26E-01 3 Broy./Diag. 0.40E+00 0.8 0.65580185 -2037.4293129009 2.85E+00 4 Broy./Diag. 0.40E+00 0.8 0.37555503 -2040.5915369715 -3.16E+00 5 Broy./Diag. 0.40E+00 0.8 0.47252064 -2040.4903662017 1.01E-01 6 Broy./Diag. 0.40E+00 0.9 0.39094220 -2040.2208346612 2.70E-01 And then the calculation stop at this step. 2. The temperature in the MD simulation (NVT ensemble) cannot be controlled. Such as, the wanted temperature is 2413 K, but deceases in the MD simulation.<a href="https://lh3.googleusercontent.com/-2xbunehPF1w/WKj4zXCbbkI/AAAAAAAAABQ/Jm21balqo202fyf0FbYH3MeJH-nbSk3egCLcB/s1600/27o2-cp2k-24cpucentos7.PNG" style="margin-left:1em;margin-right:1em" target="_blank" rel="nofollow" onmousedown="this.href='https://lh3.googleusercontent.com/-2xbunehPF1w/WKj4zXCbbkI/AAAAAAAAABQ/Jm21balqo202fyf0FbYH3MeJH-nbSk3egCLcB/s1600/27o2-cp2k-24cpucentos7.PNG';return true;" onclick="this.href='https://lh3.googleusercontent.com/-2xbunehPF1w/WKj4zXCbbkI/AAAAAAAAABQ/Jm21balqo202fyf0FbYH3MeJH-nbSk3egCLcB/s1600/27o2-cp2k-24cpucentos7.PNG';return true;"><img border="0" width="320" height="251"></a> The input file: &GLOBAL PROJECT 27o2 RUN_TYPE MD PRINT_LEVEL LOW &END GLOBAL &MOTION &PRINT &VELOCITIES &EACH MD 1 &END EACH &END VELOCITIES &STRESS &EACH MD 1 &END EACH &END STRESS &END PRINT &MD ENSEMBLE NVT STEPS 8000 TIMESTEP 0.5 TEMPERATURE 2413 &THERMOSTAT REGION GLOBAL TYPE NOSE &NOSE LENGTH 3 TIMECON 10.0 &END &END &END MD &END MOTION &FORCE_EVAL METHOD Quickstep STRESS_TENSOR ANALYTICAL &DFT BASIS_SET_FILE_NAME ../../cp2k-4.1/data/BASIS_SET POTENTIAL_FILE_NAME ../../cp2k-4.1/data/POTENTIAL MULTIPLICITY 1 &MGRID CUTOFF 300 NGRIDS 4 REL_CUTOFF 40 &END MGRID &PRINT &MO EIGENVALUES OCCUPATION_NUMBERS &EACH QS_SCF 0 &END EACH &END MO &END PRINT &QS EPS_DEFAULT 1.0E-10 EPS_GVG 1.0E-5 EPS_PGF_ORB 1.0E-5 &END QS &SCF #CHOLESKY INVERSE MAX_SCF 200 ADDED_MOS 200 SCF_GUESS atomic EPS_SCF 1.00E-05 &SMEAR ON METHOD FERMI_DIRAC ELECTRONIC_TEMPERATURE 2413 &END SMEAR # &DIAGONALIZATION # ALGORITHM STANDARD # &END DIAGONALIZATION &MIXING METHOD BROYDEN_MIXING ALPHA 0.4 BETA 0.5 NBROYDEN 18 # METHOD PULAY_MIXING # ALPHA 0.4 # BETA 0.5 # NPULAY 8 # PULAY_ALPHA 0.0 &END MIXING &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &KIND O BASIS_SET DZVP-GTH-PBE POTENTIAL GTH-PBE-q6 &END &CELL ABC 8.30995 8.30995 8.30995 &END CELL &COORD SCALED O 0.20905 0.20905 0.20905 O 0.20905 0.20905 0.54238 O 0.20905 0.20905 0.87571 O 0.20905 0.54238 0.20905 O 0.20905 0.54238 0.54238 O 0.20905 0.54238 0.87571 O 0.20905 0.87571 0.20905 O 0.20905 0.87571 0.54238 O 0.20905 0.87571 0.87571 O 0.54238 0.20905 0.20905 O 0.54238 0.20905 0.54238 O 0.54238 0.20905 0.87571 O 0.54238 0.54238 0.20905 O 0.54238 0.54238 0.54238 O 0.54238 0.54238 0.87571 O 0.54238 0.87571 0.20905 O 0.54238 0.87571 0.54238 O 0.54238 0.87571 0.87571 O 0.87571 0.20905 0.20905 O 0.87571 0.20905 0.54238 O 0.87571 0.20905 0.87571 O 0.87571 0.54238 0.20905 O 0.87571 0.54238 0.54238 O 0.87571 0.54238 0.87571 O 0.87571 0.87571 0.20905 O 0.87571 0.87571 0.54238 O 0.87571 0.87571 0.87571 O 0.12429 0.12429 0.12429 O 0.12429 0.12429 0.45762 O 0.12429 0.12429 0.79095 O 0.12429 0.45762 0.12429 O 0.12429 0.45762 0.45762 O 0.12429 0.45762 0.79095 O 0.12429 0.79095 0.12429 O 0.12429 0.79095 0.45762 O 0.12429 0.79095 0.79095 O 0.45762 0.12429 0.12429 O 0.45762 0.12429 0.45762 O 0.45762 0.12429 0.79095 O 0.45762 0.45762 0.12429 O 0.45762 0.45762 0.45762 O 0.45762 0.45762 0.79095 O 0.45762 0.79095 0.12429 O 0.45762 0.79095 0.45762 O 0.45762 0.79095 0.79095 O 0.79095 0.12429 0.12429 O 0.79095 0.12429 0.45762 O 0.79095 0.12429 0.79095 O 0.79095 0.45762 0.12429 O 0.79095 0.45762 0.45762 O 0.79095 0.45762 0.79095 O 0.79095 0.79095 0.12429 O 0.79095 0.79095 0.45762 O 0.79095 0.79095 0.79095 &END COORD &END SUBSYS &END FORCE_EVAL Could you give me some advice？Best regards,ZJ. </div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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