<div dir="ltr">Hi,<div>Thank you for the tips! Â I am not using EXTRAPOLATION or PRECONDITIONER currently. Â If I include them now will they affect the accuracy significantly? Â I am in the middle of long MD trajectories of TiO2 crystal with water and KCl ions. Â Also running the water box with ions. Â My current setup is below (same for both systems). Â Â The TiO2 system uses 1-80 scf steps for each MD step. Would you recommend these changes for that system also? Â Best regards. Â Â <div><br></div><div><br></div><div><div>Â &GLOBAL</div><div>Â Â PRINT_LEVEL Â MEDIUM</div><div>Â Â PROJECT_NAME brookite</div><div>Â Â RUN_TYPE Â MD</div><div>Â &END GLOBAL</div><div>Â &MOTION</div><div>Â Â &MD</div><div>Â Â Â ENSEMBLE Â NVT</div><div>Â Â Â STEPS Â 250</div><div>Â Â Â TIMESTEP Â Â 4.9999999999999989E-01</div><div>Â Â Â STEP_START_VAL Â 3751</div><div>Â Â Â TIME_START_VAL Â Â 4.3234999999995443E+03</div><div>Â Â Â ECONS_START_VAL Â Â -1.5206763646667368E+04</div><div>Â Â Â TEMPERATURE Â Â 3.0000000000000000E+02</div><div>Â Â Â &THERMOSTAT</div><div>Â Â Â Â TYPE Â NOSE</div><div>Â Â Â Â REGION Â GLOBAL</div><div>Â Â Â Â &NOSE</div><div>Â Â Â Â Â LENGTH Â 3</div><div>Â Â Â Â Â TIMECON Â Â 1.9999999999999993E+01</div><div>Â Â Â Â Â &COORD</div><div>Â Â Â Â Â Â Â Â 4.2157834584794962E-01 Â -3.8977051434234506E+00 Â Â 3.0959934319656378E+02</div><div>Â Â Â Â Â &END COORD</div><div>Â Â Â Â Â &VELOCITY</div><div>Â Â Â Â Â Â Â Â 5.7927878733942134E-05 Â Â 7.8527005854180164E-04 Â Â 5.0048257140974906E-04</div><div>Â Â Â Â Â &END VELOCITY</div><div>Â Â Â Â Â &MASS</div><div>Â Â Â Â Â Â Â Â 1.4749962622867215E+06 Â Â 6.4949196930282767E+02 Â Â 6.4949196930282767E+02</div><div>Â Â Â Â Â &END MASS</div><div>Â Â Â Â Â &FORCE</div><div>Â Â Â Â Â Â Â Â 4.2152207720701857E-08 Â Â 6.1579061284564603E-06 Â -8.4610128141038230E-07</div><div>Â Â Â Â Â &END FORCE</div><div>Â Â Â Â &END NOSE</div><div>Â Â Â &END THERMOSTAT</div><div>Â Â Â &AVERAGES Â T</div><div>Â Â Â Â &RESTART_AVERAGES</div><div>Â Â Â Â Â ITIMES_START Â 1</div><div>Â Â Â Â Â AVECPU Â Â 9.1875550803485453E+01</div><div>Â Â Â Â Â AVEHUGONIOT Â Â 0.0000000000000000E+00</div><div>Â Â Â Â Â AVETEMP_BARO Â Â 0.0000000000000000E+00</div><div>Â Â Â Â Â AVEPOT Â Â -1.5208725197223592E+04</div><div>Â Â Â Â Â AVEKIN Â Â 1.0826866556597368E+00</div><div>Â Â Â Â Â AVETEMP Â Â 3.0108762437707566E+02</div><div>Â Â Â Â Â AVEKIN_QM Â Â 0.0000000000000000E+00</div><div>Â Â Â Â Â AVETEMP_QM Â Â 0.0000000000000000E+00</div><div>Â Â Â Â Â AVEVOL Â Â 5.5116376409126919E+04</div><div>Â Â Â Â Â AVECELL_A Â Â 2.7174261790895553E+01</div><div>Â Â Â Â Â AVECELL_B Â Â 6.9659084710430690E+01</div><div>Â Â Â Â Â AVECELL_C Â Â 2.9116900255502028E+01</div><div>Â Â Â Â Â AVEALPHA Â Â 9.0000000000000071E+01</div><div>Â Â Â Â Â AVEBETA Â Â 9.0000000000000071E+01</div><div>Â Â Â Â Â AVEGAMMA Â Â 9.0000000000000071E+01</div><div>Â Â Â Â Â AVE_ECONS Â Â 1.6039009887889247E+02</div><div>Â Â Â Â Â AVE_PRESS Â Â 0.0000000000000000E+00</div><div>Â Â Â Â Â AVE_PXX Â Â 0.0000000000000000E+00</div><div>Â Â Â Â &END RESTART_AVERAGES</div><div>Â Â Â &END AVERAGES</div><div>Â Â &END MD</div><div>Â Â &CONSTRAINT</div><div>Â Â Â &FIXED_ATOMS</div><div>Â Â Â Â COMPONENTS_TO_FIX Â XYZ</div><div>Â Â Â Â LIST Â 148 172 196 150 174 198 64 88 112 \</div><div>Â Â Â Â 259 270 281 221 234 247 149 173 197 289 \</div><div>Â Â Â Â 313 337 260 271 282 225 238 251 155 179 \</div><div>Â Â Â Â 203 163 187 211 164 188 212 290 314 338 \</div><div>Â Â Â Â 71 95 119 266 277 288 265 276 287</div><div>Â Â Â &END FIXED_ATOMS</div><div>Â Â &END CONSTRAINT</div><div>Â Â &PRINT</div><div>Â Â Â &TRAJECTORY Â ON</div><div>Â Â Â Â ADD_LAST Â NUMERIC</div><div>Â Â Â Â FILENAME trajectory</div><div>Â Â Â &END TRAJECTORY</div><div>Â Â Â &RESTART Â SILENT</div><div>Â Â Â Â ADD_LAST Â NUMERIC</div><div>Â Â Â Â &EACH</div><div>Â Â Â Â Â MD Â 1</div><div>Â Â Â Â &END EACH</div><div>Â Â Â &END RESTART</div><div>Â Â &END PRINT</div><div>Â &END MOTION</div><div>Â &FORCE_EVAL</div><div>Â Â METHOD Â QS</div><div>Â Â &DFT</div><div>Â Â Â BASIS_SET_FILE_NAME BASIS_MOLOPT</div><div>Â Â Â POTENTIAL_FILE_NAME GTH_POTENTIALS</div><div>Â Â Â &SCF</div><div>Â Â Â Â MAX_SCF Â 300</div><div>Â Â Â Â EPS_SCF Â Â 1.0000000000000001E-05</div><div>Â Â Â Â SCF_GUESS Â RESTART</div><div>Â Â Â Â &OT Â T</div><div>Â Â Â Â Â PRECONDITIONER Â NONE</div><div>Â Â Â Â &END OT</div><div>Â Â Â Â &PRINT</div><div>Â Â Â Â Â &RESTART Â ON</div><div>Â Â Â Â Â Â ADD_LAST Â NUMERIC</div><div>Â Â Â Â Â Â BACKUP_COPIES Â 1</div><div>Â Â Â Â Â Â &EACH</div><div>Â Â Â Â Â Â Â MD Â 1</div><div>Â Â Â Â Â Â &END EACH</div><div>Â Â Â Â Â &END RESTART</div><div>Â Â Â Â &END PRINT</div><div>Â Â Â &END SCF</div><div>Â Â Â &QS</div><div>Â Â Â Â EPS_DEFAULT Â Â 1.0000000000000000E-10</div><div>Â Â Â Â METHOD Â GPW</div><div>Â Â Â &END QS</div><div>Â Â Â &MGRID</div><div>Â Â Â Â NGRIDS Â 4</div><div>Â Â Â Â CUTOFF Â Â 4.0000000000000000E+02</div><div>Â Â Â Â REL_CUTOFF Â Â 4.0000000000000000E+01</div><div>Â Â Â &END MGRID</div><div>Â Â Â &XC</div><div>Â Â Â Â DENSITY_CUTOFF Â Â 1.0000000000000000E-10</div><div>Â Â Â Â GRADIENT_CUTOFF Â Â 1.0000000000000000E-10</div><div>Â Â Â Â TAU_CUTOFF Â Â 1.0000000000000000E-10</div><div>Â Â Â Â &XC_FUNCTIONAL Â NO_SHORTCUT</div><div>Â Â Â Â Â &PBE Â T</div><div>Â Â Â Â Â Â PARAMETRIZATION Â ORIG</div><div>Â Â Â Â Â &END PBE</div><div>Â Â Â Â &END XC_FUNCTIONAL</div><div>Â Â Â Â &VDW_POTENTIAL</div><div>Â Â Â Â Â POTENTIAL_TYPE Â PAIR_POTENTIAL</div><div>Â Â Â Â Â &PAIR_POTENTIAL</div><div>Â Â Â Â Â Â R_CUTOFF Â Â 1.5000000000000005E+01</div><div>Â Â Â Â Â Â TYPE Â DFTD3</div><div>Â Â Â Â Â Â PARAMETER_FILE_NAME dftd3.dat</div><div>Â Â Â Â Â Â REFERENCE_FUNCTIONAL PBE</div><div>Â Â Â Â Â Â CALCULATE_C9_TERM Â T</div><div>Â Â Â Â Â Â REFERENCE_C9_TERM Â T</div><div>Â Â Â Â Â &END PAIR_POTENTIAL</div><div>Â Â Â Â &END VDW_POTENTIAL</div><div>Â Â Â &END XC</div><div>Â Â Â &POISSON</div><div>Â Â Â Â PERIODIC Â XYZ</div><div>Â Â Â &END POISSON</div><div>Â Â Â &PRINT</div><div>Â Â Â Â &E_DENSITY_CUBE Â SILENT</div><div>Â Â Â Â Â ADD_LAST Â NUMERIC</div><div>Â Â Â Â Â STRIDE Â 1 1 1</div><div>Â Â Â Â Â &EACH</div><div>Â Â Â Â Â Â MD Â 99999999</div><div>Â Â Â Â Â &END EACH</div><div>Â Â Â Â &END E_DENSITY_CUBE</div><div>Â Â Â Â &PDOS Â SILENT</div><div>Â Â Â Â Â ADD_LAST Â NUMERIC</div><div>Â Â Â Â Â FILENAME dosfile</div><div>Â Â Â Â Â LOG_PRINT_KEY Â T</div><div>Â Â Â Â Â COMPONENTS Â F</div><div>Â Â Â Â Â NLUMO Â -1</div><div>Â Â Â Â Â &EACH</div><div>Â Â Â Â Â Â MD Â 99999999</div><div>Â Â Â Â Â &END EACH</div><div>Â Â Â Â &END PDOS</div><div>Â Â Â &END PRINT</div><div>Â Â &END DFT</div></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br><br>On Thursday, August 18, 2016 at 3:05:57 PM UTC+3, jgh wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi
<br>
<br>The PBE-D3 setup looks fine.
<br>
<br>Yes, 10-20 SCF iterations during an MD are on the very high end for
<br>such a well behaved system. I would try the following setup (in case you
<br>don't use it already)
<br>
<br>&QS
<br>Â ....
<br>Â EXTRAPOLATION ASPC
<br>Â EXTRAPOLATION_ORDER Â 4
<br>&END QS
<br>
<br>&OT
<br>Â Â PRECONDITIONER FULL_SINGLE_INVERSE
<br>Â Â MINIMIZER DIIS
<br>&END OT
<br>
<br>regards
<br>
<br>Juerg
<br>------------------------------<wbr>------------------------------<wbr>--
<br>Juerg Hutter                        <wbr> Phone : ++41 44 635 4491
<br>Institut für Chemie C                FAX   : ++41 44 635 6838
<br>Universität Zürich                   E-<wbr>mail: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="mMn6c0BwCgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">hut...@chem.uzh.ch</a>
<br>Winterthurerstrasse 190
<br>CH-8057 Zürich, Switzerland
<br>------------------------------<wbr>------------------------------<wbr>---
<br>
<br>-----<a href="javascript:" target="_blank" gdf-obfuscated-mailto="mMn6c0BwCgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> wrote: -----To: cp2k <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="mMn6c0BwCgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>>
<br>From: Simiam Ghan
<br>Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="mMn6c0BwCgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>
<br>Date: 08/18/2016 01:08AM
<br>Subject: Re: [CP2K:8075] SCF, MD run-time verses atomic species.
<br>
<br>Hello Juerg,Thank you for your reply. Â I added REFERENCE_C9_TERM .TRUE. Â to the vdw section as you suggested and found that my MD simulation became twice (!) as fast. Â That is, time per MD step went from ~60 sec to ~30 sec for box of water with 64 molecules and K,Cl ions. Â I made a quick comparison of Energy_Force results with and without this flag and indeed forces and energies do not change significantly. Â This is great news. Â Why is this not a default? Â What's the catch? Â Also, would you say this is now a correct way to declare a PBE-D3 setup?
<br>
<br>&VDW_POTENTIAL     POTENTIAL_TYPE  PAIR_POTENTIAL     &PAIR_POTENTIAL      R_CUTOFF   1.5000000000000005E+01      TYPE  DFTD3      PARAMETER_FILE_NAME dftd3.dat      REFERENCE_FUNCTIONAL PBE      CALCULATE_C9_TERM  T      REFERENCE_C9_TERM  T     &END PAIR_POTENTIAL    &END VDW_POTENTIAL
<br>Finally, I mentioned earlier that 30 scf steps were needed to converge the same box of water with ions. Â I was then using EPS_SCF = 1E-06. Â Reducing this to EPS_SCF = 1E-05 brought the number down to 10-20 scf necessary. Â Does that still sound high? Â Is the definition of EPS_SCF documented somewhere, as it is apparently not just Energy convergence.Â
<br>Cheers,Simiam Ghan
<br>
<br>
<br>
<br>On Friday, July 1, 2016 at 3:10:52 PM UTC+3, jgh wrote:Hi
<br>
<br>
<br>
<br>no this shouldn't be, but without more information I will have to guess.
<br>
<br>You could also have a look at the timings at the end of the output to
<br>
<br>see if some routines got slower or if all parts of the run were affected.
<br>
<br>
<br>
<br>Two things to consider:
<br>
<br>
<br>
<br>1) Use REFERENCE_C9_TERM TRUE in order to reduce the time for vdW in MD.
<br>
<br>2) 30 SCF iterations in MD for such a simple system is pointing to a problem
<br>
<br>Â Â with your setup.
<br>
<br>
<br>
<br>regards
<br>
<br>
<br>
<br>Juerg
<br>
<br>------------------------------<wbr>------------------------------<wbr>--
<br>
<br>Juerg Hutter                        <wbr> Phone : ++41 44 635 4491
<br>
<br>Institut für Chemie C                FAX   : ++41 44 635 6838
<br>
<br>Universität Zürich                   E-<wbr>mail: <a>hut...@chem.uzh.ch</a>
<br>
<br>Winterthurerstrasse 190
<br>
<br>CH-8057 Zürich, Switzerland
<br>
<br>------------------------------<wbr>------------------------------<wbr>---
<br>
<br>
<br>
<br>-----<a>cp...@googlegroups.com</a> wrote: -----To: cp2k <<a>cp...@googlegroups.com</a>>
<br>
<br>From: Simiam Ghan
<br>
<br>Sent by: <a>cp...@googlegroups.com</a>
<br>
<br>Date: 07/01/2016 01:38PM
<br>
<br>Subject: [CP2K:7883] SCF, MD run-time verses atomic species.
<br>
<br>
<br>
<br>Dear all,I am running NVT MD with Quickstep on a box of water with 64 molecules. Â If I replace a water molecule with a KCl ion pair, i observe that the MD and SCF step times more than double on my setup. Â (MD from ~20 sec to ~46 sec). SCF iterations are converging (except the very first MD step) in around 30 steps in both cases but each SCF now takes over twice as long as before. Â Is there an explanation of why such a 'small' change in system could double the run time? Â Is KCl really so heavy to calculate compared to H2O? Â The number of electrons in the system increases by 8, from 512 to 520. Â Below my KCl input file.Â
<br>
<br>Greetings,Simiam
<br>
<br>
<br>
<br>
<br>
<br>&GLOBAL
<br>
<br> PROJECT H2O_KCl RUN_TYPE MD PRINT_LEVEL MEDIUM
<br>
<br>&END GLOBAL
<br>
<br>&FORCE_EVAL
<br>
<br> METHOD Quickstep                 ! GPW method.
<br>
<br>Â &SUBSYS Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â ! A subsystem: coordinates, topology, molecules and cell.
<br>
<br>  &CELL                    ! Supercell setup.   ABC [angstrom] 12.414 12.414 12.414     ! Using 64 H2O molecules, we thus get a density of 1g/cm^3.   PERIODIC XYZ                  ! Use PBC in all dimensions.  &END CELL
<br>
<br>Â Â &COORDÂ Â UNIT angstromH -0.567712 -0.469646 -0.645913H 0.626116 -0.687796 0.308193O 0 0 0(...)K 2.1035 2.1035 4.2735Cl 4.1035 4.1035 2.6035 Â Â Â Â Â Â Â Â ###H 3.73881 3.10388 5.46104
<br>
<br>H 3.65742 2.89924 6.989O 3.1035 3.1035 6.207(...)Â Â &END COORD
<br>
<br>  &KIND O   BASIS_SET DZVP-MOLOPT-GTH-q6   POTENTIAL GTH-PBE-q6  &END KIND  &KIND H   BASIS_SET DZVP-MOLOPT-GTH-q1   POTENTIAL GTH-PBE-q1  &END KIND   &KIND K   BASIS_SET DZVP-MOLOPT-SR-GTH-q9   POTENTIAL GTH-PBE-q9  &END KIND  &KIND Cl   BASIS_SET DZVP-MOLOPT-GTH-q7   POTENTIAL GTH-PBE-q7  &END KIND
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>Â &END SUBSYS
<br>
<br>Â &DFT
<br>
<br>Â Â BASIS_SET_FILE_NAME Â BASIS_MOLOPTÂ Â POTENTIAL_FILE_NAME Â GTH_POTENTIALSÂ Â Â ! Â Â SPIN_POLARIZED Â Â Â Â Â Â Â Â ! Do spin-polarized calculation
<br>
<br>Â Â &POISSONÂ Â Â Â PERIODIC XYZÂ Â &END POISSON
<br>
<br>  &QS   METHOD GPW   EPS_DEFAULT 1.0E-10  ! Set various epsilons for QS to values that will lead                   ! to energy correct up to 1e-10.  &END QS
<br>
<br>  &MGRID   CUTOFF 400   ! This is Ecut of eq. 39 in VandeVondele (2005), i.e., plane-wave cutoff                 ! that determines size of finest grid (see caption of Fig. 1). Cutoffs for           ! the subsequent, coarser grid levels are given by eq. 39.   NGRIDS 4    ! This is N of eq. 39 in VandeVondele (2005), i.e., number of grids used.   REL_CUTOFF 40 ! This controls the grid level onto which Gaussians will be mapped.  &END MGRID
<br>
<br>Â Â &XC
<br>
<br>Â Â Â &XC_FUNCTIONAL Â Â Â Â &PBEÂ Â Â Â Â Â Â Â Â Â Â Â Â Â PARAMETRIZATION ORIG Â Â Â Â &END PBEÂ Â Â &END XC_FUNCTIONAL
<br>
<br>Â Â Â &VDW_POTENTIAL
<br>
<br>Â Â Â Â Â POTENTIAL_TYPE PAIR_POTENTIAL
<br>
<br>     &PAIR_POTENTIAL      TYPE DFTD3      REFERENCE_FUNCTIONAL PBE      CALCULATE_C9_TERM .TRUE.      PARAMETER_FILE_NAME dftd3.dat      R_CUTOFF 15.0     &END PAIR_POTENTIAL
<br>
<br>Â Â Â &END VDW_POTENTIAL
<br>
<br>Â Â &END XC
<br>
<br>Â Â &SCF
<br>
<br>   SCF_GUESS RESTART         ! Use data from previous run as initial guess for wavefunction.   EPS_SCF 1.0E-6         ! Threshold for converged total energy.   MAX_SCF 300         ! Maximum number of SCF iterations performed.
<br>
<br>Â Â Â &OTÂ Â Â Â PRECONDITIONER NONE Â Â Â Â ! This should be stable with respect to the "Cholesky errors"Â Â Â &END OT
<br>
<br>Â Â Â Â &PRINT Â Â Â Â &RESTART ON
<br>
<br>Â Â Â Â Â Â Â Â BACKUP_COPIES 1
<br>
<br>Â Â Â Â Â Â Â Â Â Â Â Â &EACH Â Â Â Â Â Â Â Â Â Â Â Â MD 1Â Â Â Â Â Â Â Â Â Â Â Â &END EACH
<br>
<br>Â Â Â Â Â Â Â Â ADD_LAST NUMERIC
<br>
<br>Â Â Â Â Â &END RESTART
<br>
<br>Â Â Â Â &END PRINT
<br>
<br>Â Â &END SCF
<br>
<br>Â Â &PRINTÂ Â Â &E_DENSITY_CUBE
<br>
<br>Â Â Â Â STRIDE 1 1 1
<br>
<br>Â Â Â Â &EACH Â Â Â Â Â Â Â Â Â Â MD 99999999Â Â Â Â &END EACH
<br>
<br>Â Â Â Â ADD_LAST NUMERICÂ Â Â &END E_DENSITY_CUBE
<br>
<br>   &PDOS      COMPONENTS .FALSE.      NLUMO = -1      FILENAME dosfile      LOG_PRINT_KEY TRUE
<br>
<br>Â Â Â Â Â Â Â &EACH Â Â Â Â Â Â Â Â MD 99999999 Â Â Â Â Â Â &END EACH
<br>
<br>Â Â Â Â Â Â Â ADD_LAST NUMERICÂ Â Â &END PDOS
<br>
<br>Â Â &END PRINT
<br>
<br>Â &END DFT
<br>
<br>&END FORCE_EVAL
<br>
<br>&MOTION
<br>
<br>    &MD         ENSEMBLE     NVT         STEPS         10000         TEMPERATURE     300.0     ! K         TIMESTEP     0.5     ! fs                 &THERMOSTAT
<br>
<br>Â Â Â Â Â Â Â Â Â Â Â Â REGION GLOBAL Â Â Â Â Â Â Â Â Â Â Â Â TYPE NOSE
<br>
<br>            &NOSE                 LENGTH 3     ! Length of Nose-Hoover chain                 TIMECON 20.0     ! Period of typical vibrational motion in system in fs             &END NOSE                                 &END THERMOSTAT             &END MD
<br>
<br>Â Â Â Â &PRINT
<br>
<br>Â Â Â Â Â Â Â Â &RESTART
<br>
<br>Â Â Â Â Â Â Â Â Â Â Â Â &EACH Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â MD 1 Â Â Â Â Â Â Â Â Â Â Â Â &END EACH
<br>
<br>Â Â Â Â Â Â Â Â Â Â Â Â ADD_LAST NUMERIC
<br>
<br>Â Â Â Â Â Â Â Â &END RESTART
<br>
<br>        &TRAJECTORY ON              ADD_LAST NUMERIC              FILENAME trajectory        &END TRAJECTORY
<br>
<br>Â Â Â Â &END PRINT
<br>
<br>&END MOTION
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>--
<br>
<br>
<br>
<br>You received this message because you are subscribed to the Google Groups "cp2k" group.
<br>
<br>
<br>
<br>To unsubscribe from this group and stop receiving emails from it, send an email to <a>cp2k+...@googlegroups.com</a>.
<br>
<br>
<br>
<br>To post to this group, send email to <a>cp...@googlegroups.com</a>.
<br>
<br>
<br>
<br>Visit this group at <a href="https://groups.google.com/group/cp2k" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/group/cp2k';return true;" onclick="this.href='https://groups.google.com/group/cp2k';return true;">https://groups.google.com/<wbr>group/cp2k</a>.
<br>
<br>
<br>
<br>For more options, visit <a href="https://groups.google.com/d/optout" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/d/optout';return true;" onclick="this.href='https://groups.google.com/d/optout';return true;">https://groups.google.com/d/<wbr>optout</a>.
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>--
<br>
<br>You received this message because you are subscribed to the Google Groups "cp2k" group.
<br>
<br>To unsubscribe from this group and stop receiving emails from it, send an email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="mMn6c0BwCgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp2k+uns...@googlegroups.<wbr>com</a>.
<br>
<br>To post to this group, send email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="mMn6c0BwCgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>.
<br>
<br>Visit this group at <a href="https://groups.google.com/group/cp2k" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/group/cp2k';return true;" onclick="this.href='https://groups.google.com/group/cp2k';return true;">https://groups.google.com/<wbr>group/cp2k</a>.
<br>
<br>For more options, visit <a href="https://groups.google.com/d/optout" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/d/optout';return true;" onclick="this.href='https://groups.google.com/d/optout';return true;">https://groups.google.com/d/<wbr>optout</a>.
<br>
<br>
<br></blockquote></div></div></div>