<div dir="ltr"><div><div><div><div>Hello, </div> Too few added states? "ADDED_MOS" </div> Please notice that, to the best of my knowledge, the method implemented in CP2K/QuickStep is indeed only the mean-field approximation, it has little to do with the "real" temperature of the electrons - some one please correct me if I am wrong. There are "free energy" variants of the Kohn-Sham method in the literature, I do not know how accurate/well-founded they are. </div> Greetings from Montrouge, </div> apsi </div><div class="gmail_extra"> <div class="gmail_quote">2015-06-29 3:12 GMT+02:00 <<a href="mailto:jian...@gmail.com" target="_blank">jian...@gmail.com</a>>: <blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Thank Samuel and Matt for your reply. May be the system is difficult for simulating, which is in high temperature and high density, and the system will gradually become a high density and temperature plasma, so I need the nuclear temperature= electronic temperature, we test, but some warnings about molecular orbital. *** 19:54:49 WARNING in qs_mo_occupation:set_mo_occupation_1 :: *** *** Fermi-Dirac smearing includes the first MO *** By the way, when temperature is lower and about 300 K, the pressure is negative, why? The input file ########################################## &GLOBAL PROJECT 64O2-MD RUN_TYPE MD PRINT_LEVEL LOW &END GLOBAL &MOTION &MD ENSEMBLE NVT STEPS 10000 TIMESTEP 0.5 TEMPERATURE 10000 &THERMOSTAT REGION GLOBAL TYPE NOSE &NOSE LENGTH 3 TIMECON 1.0 &END &END &END MD &PRINT &STRESS SILENT &END STRESS &END PRINT &END MOTION &FORCE_EVAL METHOD Quickstep STRESS_TENSOR ANALYTICAL &DFT BASIS_SET_FILE_NAME /home/myu1410/work/cp2k/261/cp2k-2.6.1/data/BASIS_SET POTENTIAL_FILE_NAME /home/myu1410/work/cp2k/261/cp2k-2.6.1/data/POTENTIAL MULTIPLICITY 1 &MGRID CUTOFF 400 NGRIDS 4 REL_CUTOFF 30 &END MGRID &QS EPS_DEFAULT 1.0E-12 EPS_GVG 1.0E-6 EPS_PGF_ORB 1.0E-6 MAP_CONSISTENT &END QS &SCF MAX_SCF 200 SCF_GUESS atomic EPS_SCF 1.00E-04 CHOLESKY INVERSE &DIAGONALIZATION &END DIAGONALIZATION # &OT # &END OT ADDED_MOS 800 800 &SMEAR ELECTRONIC_TEMPERATURE 10000 METHOD FERMI_DIRAC &END SMEAR &MIXING METHOD BROYDEN_MIXING ALPHA 0.6 BETA 1.0 NBROYDEN 15 &END &END SCF &XC &XC_GRID XC_SMOOTH_RHO NN10 XC_DERIV SPLINE2 &END XC_GRID &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL ABC 10.1007 10.1007 10.1007 &END CELL &COORD SCALED @INCLUDE './64o2.xyz0' &END COORD &KIND O BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND &END SUBSYS &END FORCE_EVAL ########################################## </div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+uns...@googlegroups.com" target="_blank">cp2k+uns...@googlegroups.com</a>. To post to this group, send email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>. Visit this group at <a href="http://groups.google.com/group/cp2k" target="_blank">http://groups.google.com/group/cp2k</a>. For more options, visit <a href="https://groups.google.com/d/optout" target="_blank">https://groups.google.com/d/optout</a>. </blockquote></div> -- <div class="gmail_signature"><div dir="ltr"><div><div dir="ltr">-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari Paavo Seitsonen / <a href="mailto:Ari.P.S...@iki.fi" target="_blank">Ari.P.S...@iki.fi</a> / <a href="http://www.iki.fi/~apsi/" target="_blank">http://www.iki.fi/~apsi/</a> Ecole Normale Supérieure (ENS), Département de Chimie, Paris Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935 </div></div></div></div> </div>