From owner-nwchem-users@emsl.pnl.gov Tue Jul 11 08:53:39 2006 Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1]) by odyssey.emsl.pnl.gov (8.13.6/8.13.6) with ESMTP id k6BFrcbM009544 for ; Tue, 11 Jul 2006 08:53:38 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.13.6/8.13.6/Submit) id k6BFrc2I009543 for nwchem-users-outgoing-0915; Tue, 11 Jul 2006 08:53:38 -0700 (PDT) X-IronPort-AV: i="4.06,229,1149490800"; d="scan'208"; a="1426000:sNHT33458621" Message-ID: <44B3C980.70709@pnl.gov> Date: Tue, 11 Jul 2006 08:53:36 -0700 From: =?ISO-8859-1?Q?Edoardo_Apr=E0?= User-Agent: Mozilla/5.0 (X11; U; Linux i686; en-US; rv:1.8) Gecko/20051201 Thunderbird/1.5 Mnenhy/0.7.3.0 MIME-Version: 1.0 To: Garold Murdachaew CC: nwchem-users@emsl.pnl.gov Subject: Re: [NWCHEM] single point dft: roks; tpss convergence References: In-Reply-To: Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 8bit X-OriginalArrivalTime: 11 Jul 2006 15:53:36.0942 (UTC) FILETIME=[2BC3FCE0:01C6A502] Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Garold NWChem does not have any ROKS functionality. Edo Garold Murdachaew wrote: > > Dear nwchem-users, > > I would appreciate if a knowledgeable person could answer these two > questions > related to single-pint dft calculations using nwchem 4.7. > > Question 1. > I am trying to calculate sodium dimer triplet using various flavors of > ks-dft. > With molpro for example I can do this using either roks (restricted > open-shell > ks) or uks (unrestricted open-shell ks) and with pbe the dissociation > curves of > the sodium dimer triplet to two ground-state doublet sodium atoms using > restricted or unrestricted open-shell methods are very similar (also > rohf and > uhf curves are similar. However, with nwchem I only apparently seem > to have > the default option, uks, as soon as I set "mult 3". My portion of > the input > file for this is: > > set dft:gridsym f > dft > mult 3 > xc xpbe96 cpbe96 > convergence energy 1e-10 > grid xfine > tolerances tight > iterations 50 > end > task dft energy > > How can I make this be an roks calculation? > > > Question 2. > For the same system, I am having trouble converging the calculation if > I use > the tpss xc and I am getting outputs that look like this (note that > for the > simple closed-shell Ar dimer there is no problem): > > > ============================================================================ > > > XC Information > -------------- > TPSS metaGGA Exchange Functional 1.000 > TPSS03 metaGGA Correlation Functional 1.000 non-local > WARNING: Sum of local correlation is 0.000000000000000000E+00 > Sum of components do not equal unity. > > Grid Information > ---------------- > Grid used for XC integration: xfine > Radial quadrature: Mura-Knowles > Angular quadrature: Lebedev. > Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. > --- ---------- --------- --------- --------- > na 1.80 125 23.0 1454 > bqbe 1.05 100 13.0 1454 > Grid pruning is: on > Number of quadrature shells: 225 > Spatial weights used: Erf1 > > Convergence Information > ----------------------- > Convergence aids based upon iterative change in > total energy or number of iterations. > Levelshifting, if invoked, occurs when the > HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 > DIIS, if invoked, will attempt to extrapolate > using up to (NFOCK): 10 stored Fock matrices. > > Damping( 0%) Levelshifting(0.5) DIIS > --------------- ------------------- --------------- > dE on: start ASAP start > dE off: 2 iters 50 iters 50 iters > > Screening Tolerance Information > ------------------------------- > Density screening/tol_rho: 1.00D-13 > AO Gaussian exp screening on grid/accAOfunc: 23 > CD Gaussian exp screening on grid/accCDfunc: 20 > XC Gaussian exp screening on grid/accXCfunc: 20 > Schwarz screening/accCoul: 1.00D-11 > Spatial weight screening/radius(au): 4.61D+01 > > > Superposition of Atomic Density Guess > ------------------------------------- > > Sum of atomic energies: -323.71599184 > > Non-variational initial energy > ------------------------------ > > Total energy = -323.612914 > 1-e energy = -480.372822 > 2-e energy = 144.446361 > HOMO = -0.098379 > LUMO = -0.056367 > > > Symmetry analysis of molecular orbitals - initial alpha > ------------------------------------------------------- > > > !! scf_movecs_sym_adapt: 20 vectors were symmetry contaminated > > Symmetry fudging > > !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated > > Numbering of irreducible representations: > > 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g > 6 b1u 7 b2g 8 b2u 9 eg 10 eu > > Orbital symmetries: > > 1 a1g 2 a2u 3 a2u 4 a1g 5 a1g > 6 a2u 7 eu 8 eu 9 eg 10 eg > 11 a1g 12 a2u 13 eu 14 eu 15 a1g > 16 eg 17 eg 18 a2u 19 a1g 20 eu > 21 eu 22 eg > > > Symmetry analysis of molecular orbitals - initial beta > ------------------------------------------------------ > > > !! scf_movecs_sym_adapt: 20 vectors were symmetry contaminated > > Symmetry fudging > > !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated > > Numbering of irreducible representations: > 1 a1g 2 a2u 3 a2u 4 a1g 5 a1g > 6 a2u 7 eu 8 eu 9 eg 10 eg > 11 a1g 12 a2u 13 eu 14 eu 15 a1g > 16 eg 17 eg 18 a2u 19 a1g 20 eu > 21 eu 22 eg > > > Symmetry analysis of molecular orbitals - initial beta > ------------------------------------------------------ > > > !! scf_movecs_sym_adapt: 20 vectors were symmetry contaminated > > Symmetry fudging > > !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated > > Numbering of irreducible representations: > > 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g > 6 b1u 7 b2g 8 b2u 9 eg 10 eu > > Orbital symmetries: > > 1 a1g 2 a2u 3 a2u 4 a1g 5 a1g > 6 a2u 7 eu 8 eu 9 eg 10 eg > 11 a1g 12 a2u 13 eu 14 eu 15 a1g > 16 eg 17 eg 18 a2u 19 a1g 20 eu > 21 eu 22 eg > > Time after variat. SCF: 9.0 > Time prior to 1st pass: 9.0 > > Integral file = > /scratch/sists026/nwchem_calcs_scratch/Nad_basis_VTZ_3322_rhf_ks_tpss_nwchem/NadAB1.aoints.0 > Record size in doubles = 65536 No. of integs per rec = 43688 > Max. records in memory = 39 Max. records in file = ****** > No. of bits per label = 8 No. of bits per value = 64 > > > #quartets = 1.087D+05 #integrals = 2.019D+06 #direct = 0.0% #cached > =100.0% > > > Grid_pts file = > /scratch/sists026/nwchem_calcs_scratch/Nad_basis_VTZ_3322_rhf_ks_tpss_nwchem/NadAB1.gridpts.0 > Record size in doubles = 12289 No. of grid_pts per rec = 3070 > Max. records in memory = 119 Max. recs in file = 6477358 > > > Memory utilization after 1st SCF pass: > Heap Space remaining (MW): 34.69 34692005 > Stack Space remaining (MW): 13.11 13106251 > > convergence iter energy DeltaE RMS-Dens Diis-err > time > ---------------- ----- ----------------- --------- --------- --------- > ------ > d= 0,ls=0.0,diis 1 -328.0953314773 -3.40D+02 9.32D-01 > 4.07D+02 35.8 > 9.37D-01 9.54D-03 > WARNING: error on integrated density = 0.11D-06 > greater than required accuracy of 0.10D-07 > d= 0,ls=0.0,diis 2 -488.3579085441 -1.60D+02 8.56D-01 > 3.65D+01 51.7 > 9.30D-01 1.12D+00 > d= 0,ls=0.0,diis 3 -340.3891530837 1.48D+02 2.38D-01 > 5.88D+00 67.4 > 3.56D-02 4.62D+00 > d= 0,ls=0.0,diis 4 -335.3476197964 5.04D+00 3.11D-02 > 2.13D+01 83.2 > 8.89D-04 1.75D+00 > d= 0,ls=0.0,diis 5 -334.2932479827 1.05D+00 1.40D-01 > 6.14D+00 98.9 > 2.72D-01 1.75D+00 > d= 0,ls=0.5,diis 6 -907.5113451686 -5.73D+02 2.83D-01 > 4.22D-01 114.3 > d= 0,ls=0.5,diis 7 -325.4435439488 5.82D+02 6.34D-03 > 1.82D+00 129.7 > 1.97D-03 6.35D-01 > d= 0,ls=0.5,diis 8 -325.4952312380 -5.17D-02 5.17D-03 > 6.07D+00 145.4 > 3.15D-04 5.61D-01 > d= 0,ls=0.5,diis 9 -325.5273115189 -3.21D-02 1.11D-02 > 8.26D+00 161.1 > 1.10D-04 5.64D-01 > d= 0,ls=0.5,diis 10 -325.5269766758 3.35D-04 2.12D-02 > 1.23D+00 176.5 > 9.87D-04 5.21D-01 > d= 0,ls=0.5,diis 11 -325.6471583059 -1.20D-01 1.01D-02 > 1.30D+00 192.0 > 2.17D-04 4.01D-01 > d= 0,ls=0.5,diis 12 -325.7075089174 -6.04D-02 3.60D-02 > 1.09D+00 207.5 > 2.04D-03 4.02D-01 > d= 0,ls=0.5,diis 13 -325.8022314719 -9.47D-02 5.79D-02 > 6.76D-01 223.3 > 5.00D-03 2.66D-01 > d= 0,ls=0.5,diis 14 -326.5556104642 -7.53D-01 4.56D-02 > 1.63D-01 239.1 > 2.98D-03 3.12D-02 > d= 0,ls=0.5,diis 15 -326.4547717561 1.01D-01 8.25D-02 > 1.20D-01 254.5 > 9.94D-04 2.04D-03 > d= 0,ls=0.5,diis 16 -326.2020255146 2.53D-01 1.93D-02 > 3.07D-01 270.0 > 9.25D-04 4.78D-03 > d= 0,ls=0.5,diis 17 -326.3079382600 -1.06D-01 2.25D-02 > 1.15D-01 286.1 > 2.94D-04 1.77D-03 > d= 0,ls=0.5,diis 18 -326.4056564726 -9.77D-02 2.23D-02 > 1.07D-01 301.6 > 2.86D-04 1.97D-03 > d= 0,ls=0.5,diis 19 -326.5304220406 -1.25D-01 2.28D-02 > 8.61D-02 317.2 > 6.38D-04 1.78D-03 > d= 0,ls=0.5,diis 20 -326.6198278798 -8.94D-02 9.05D-03 > 2.97D+01 332.6 > 2.02D-04 2.53D-03 > d= 0,ls=0.5,diis 21 -326.6836390457 -6.38D-02 1.38D-02 > 6.62D-02 348.6 > 5.14D-04 3.88D-04 > d= 0,ls=0.5,diis 22 -326.9679406352 -2.84D-01 3.20D-03 > 5.23D+00 363.9 > 1.13D-04 1.50D-04 > d= 0,ls=0.5,diis 23 -327.2142080278 -2.46D-01 4.94D-03 > 4.16D+00 379.1 > 6.51D-05 1.09D-04 > d= 0,ls=0.5,diis 24 -327.2374845929 -2.33D-02 1.07D-02 > 1.83D-01 394.4 > 5.44D-05 7.58D-05 > d= 0,ls=0.5,diis 25 -327.8099450666 -5.72D-01 1.15D-02 > 9.46D+00 410.1 > 1.60D-04 3.39D-04 > d= 0,ls=0.5,diis 26 -328.0089825151 -1.99D-01 1.54D-02 > 7.56D+01 426.0 > 1.38D-04 2.89D-03 > d= 0,ls=0.5,diis 27 -327.9832144373 2.58D-02 8.38D-03 > 3.80D-01 441.3 > 1.36D-04 2.41D-04 > d= 0,ls=0.5,diis 28 -328.4134205051 -4.30D-01 2.15D-02 > 8.95D+01 456.7 > 1.37D-04 2.17D-03 > d= 0,ls=0.5,diis 29 -328.4254615430 -1.20D-02 1.97D-02 > 1.36D+02 472.5 > 5.17D-05 5.51D-03 > d= 0,ls=0.5,diis 30 -328.4546299907 -2.92D-02 3.27D-02 > 3.03D+01 488.3 > 7.88D-05 9.96D-04 > d= 0,ls=0.5,diis 31 -328.4857604662 -3.11D-02 1.31D-01 > 6.96D+02 503.6 > 2.07D-05 4.61D-02 > d= 0,ls=0.5,diis 32 -325.1700734126 3.32D+00 1.15D-03 > 2.41D+03 519.0 > 1.84D-05 3.52D-03 > d= 0,ls=0.5,diis 33 -325.1755635220 -5.49D-03 4.24D-03 > 2.66D+05 534.8 > 4.48D-06 2.52D-01 > d= 0,ls=0.5,diis 34 -325.1985283647 -2.30D-02 2.16D-03 > 1.65D+05 550.4 > 9.34D-06 1.89D-01 > d= 0,ls=0.5,diis 35 -325.2000881167 -1.56D-03 3.53D-03 > 1.47D+05 565.8 > 2.66D-05 3.96D-01 > d= 0,ls=0.5,diis 36 -325.3060537534 -1.06D-01 2.04D-02 > 1.99D+06 581.2 > 1.18D-01 1.81D+00 > d= 0,ls=0.5,diis 37 -331.2319846232 -5.93D+00 1.83D-02 > 1.98D+00 597.2 > 1.37D-02 1.81D+00 > Warning: spatial symmetry breaking in UKS: alpha = 3.92D+00 > d= 0,ls=0.5,diis 38 -330.2358846592 9.96D-01 1.71D+00 > 1.92D+00 612.9 > 1.29D-01 1.91D+00 > Warning: spatial symmetry breaking in UKS: alpha = 1.14D-01 > d= 0,ls=0.5,diis 39 -328.1394175919 2.10D+00 1.71D+00 > 3.52D+03 628.4 > 8.17D-04 1.03D+00 > Warning: spatial symmetry breaking in UKS: alpha = 9.39D-03 > d= 0,ls=0.5,diis 40 -324.6292105774 3.51D+00 9.72D-03 > 1.06D+03 643.9 > 3.01D-04 4.23D-01 > Warning: spatial symmetry breaking in UKS: alpha = 2.27D-03 > d= 0,ls=0.5,diis 41 -324.6263629125 2.85D-03 1.28D-02 > 7.49D+02 659.5 > 1.11D-04 3.41D-01 > Warning: spatial symmetry breaking in UKS: alpha = 4.01D-04 > d= 0,ls=0.5,diis 42 -324.5519436862 7.44D-02 7.28D-02 > 7.88D+01 675.1 > 4.53D-03 2.33D-01 > Warning: spatial symmetry breaking in UKS: alpha = 1.07D-04 > d= 0,ls=0.5,diis 43 -324.5052528182 4.67D-02 7.83D-03 > 2.39D+00 690.5 > 7.17D-03 4.05D-02 > d= 0,ls=0.5,diis 44 -327.0404085738 -2.54D+00 5.29D-03 > 2.17D+00 706.4 > 1.87D-02 5.33D-01 > d= 0,ls=0.5,diis 45 -332.5124810703 -5.47D+00 1.32D-02 > 2.09D+00 722.2 > 4.02D-02 4.10D+00 > d= 0,ls=0.5,diis 46 -333.5199377250 -1.01D+00 2.47D-03 > 2.34D+00 737.8 > 5.44D-03 3.07D+00 > d= 0,ls=0.5,diis 47 -333.5745714908 -5.46D-02 1.16D-03 > 2.31D+00 753.4 > 1.59D-03 2.28D+00 > d= 0,ls=0.5,diis 48 -333.6776797271 -1.03D-01 8.78D-04 > 2.32D+00 769.2 > 7.45D-04 2.22D+00 > d= 0,ls=0.5,diis 49 -333.6377051970 4.00D-02 3.04D-02 > 2.35D+00 784.9 > 5.63D-02 2.23D+00 > d= 0,ls=0.5,diis 50 -325.1961813041 8.44D+00 1.36D-02 > 1.07D+02 800.5 > 4.54D-04 1.91D-02 > > Calculation failed to converge > ------------------------------ > > > > Total DFT energy = -325.816937519127 > One electron energy = -479.498236728264 > Coulomb energy = 172.234868281591 > Exchange-Corr. energy = -30.867116597255 > Nuclear repulsion energy = 12.313547524801 > > Numeric. integr. density = 21.999999996835 > > Total iterative time = 806.7s > > ============================================================================ > > > I have tried using both > > convergence nodamping nodiis nolevelshifting > > and > convergence rabuck 25 > > in the input file. However, neither option helps much. I also have tried > performing the tpss calculation after a pbe calculation; however, > unlike in > molpro, for example, the tpss calculation apparently does not take the > previous > density as a starting guess (the pbe density and orbitals should be quite > similar to tpss and thus should be a very good starting guess) > but rather always generates its own starting guess. Is there any way > I can get > the tpss calculation to start with the pbe converged solution? What > else can I > do to get the tpss calculation to converge? > > > Thank you for your time and assistance. > > > Best regards, > Garold Murdachaew > > > -- > Garold Murdachaew > Postdoctoral Fellow - Condensed Matter Sector > SISSA-ISAS (International School for Advanced Studies) > New Building Room 208 > Via Beirut 2-4, 34014 Trieste, Italy > > tel : +39 040 3787 477 > fax : +39 040 3787 528 > email : murda at sissa.it > -- Edoardo Aprà - PNNL - P.O. Box 999, MS K8-91 - Richland, WA 99352 Fax +1-509-376-0420