I used 1000 atoms already. Not sure how many did you use? I saw in a paper they use 8x8x8 supercell.<br><br>On Friday, August 2, 2013, <<a href="mailto:hut...@pci.uzh.ch">hut...@pci.uzh.ch</a>> wrote:<br>> Hi<br>
><br>> your input looks ok. My guess is that you are using a too small<br>> system. In that way you don't have a good enough sampling<br>> of the Brillouin zone.<br>> Our value for this setup is 3.620 A<br>
><br>> regards<br>><br>> Juerg<br>><br>> --------------------------------------------------------------<br>> Juerg Hutter Phone : ++41 44 635 4491<br>> Physical Chemistry Institute FAX : ++41 44 635 6838<br>
> University of Zurich E-mail: <a href="mailto:hut...@pci.uzh.ch">hut...@pci.uzh.ch</a><br>> Winterthurerstrasse 190<br>> CH-8057 Zurich, Switzerland<br>> ---------------------------------------------------------------<br>
><br>> -----<a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a> wrote: -----<br>> To: <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a><br>> From: Duy Le<br>> Sent by: <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a><br>
> Date: 08/02/2013 01:01AM<br>> Subject: [CP2K:4512] Overestimate Cu lattice parameter<br>><br>> Dear CP2kers,<br>><br>> I optimized Cu lattice parameter and got about 3.66 A (PBE), which is overestimated by a lot. I found much smaller values, close to experimental value, in some other works using CP2K. Would anyone please point out my beginner errors in my input. I used 10x10x10 supercell.<br>
><br>> Many thanks.<br>><br>><br>> &GLOBAL<br>> PROJECT Cu101010<br>> PRINT_LEVEL MEDIUM<br>> RUN_TYPE ENERGY<br>> &END GLOBAL<br>> &FORCE_EVAL<br>> METHOD QS<br>> &PRINT<br>
> &FORCES<br>> &END FORCES<br>> &END PRINT<br>> &DFT<br>> BASIS_SET_FILE_NAME /path/BASIS_MOLOPT<br>> POTENTIAL_FILE_NAME /path/GTH_POTENTIALS<br>> &MGRID<br>
> NGRIDS 8<br>> CUTOFF 500<br>> &END MGRID<br>> &QS<br>> METHOD GPW<br>> &END QS<br>> &SCF<br>> SCF_GUESS ATOMIC<br>> EPS_SCF 1.0e-5<br>
> MAX_SCF 200<br>> ADDED_MOS 1000<br>> CHOLESKY INVERSE<br>> &SMEAR ON<br>> METHOD FERMI_DIRAC<br>> ELECTRONIC_TEMPERATURE [K] 300<br>> &END SMEAR<br>
> &DIAGONALIZATION<br>> ALGORITHM STANDARD<br>> &END DIAGONALIZATION<br>> &MIXING<br>> METHOD BROYDEN_MIXING<br>> ALPHA 0.1<br>> BETA 1.5<br>
> NBROYDEN 8<br>> &END<br>> &END SCF<br>> &XC<br>> &XC_FUNCTIONAL PBE<br>> &END XC_FUNCTIONAL<br>> &END XC<br>> &END DFT<br>> &SUBSYS<br>
> @include structure.inc<br>> &KIND Cu<br>> BASIS_SET DZVP-MOLOPT-SR-GTH-q11<br>> POTENTIAL GTH-PBE-q11<br>> &END<br>> &END SUBSYS<br>> &END<br>><br>><br>
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><br>><br>><br><br>-- <br>----------------------------------------------------<br>Duy Le<br>Postdoctoral Associate<br>Department of Physics<br>University of Central Florida.<br>Website: <a href="http://www.physics.ucf.edu/~dle" target="_blank">http://www.physics.ucf.edu/~dle</a><br>