From owner-nwchem-users@emsl.pnl.gov Thu Mar 23 14:15:35 2006 Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1]) by odyssey.emsl.pnl.gov (8.12.10/8.12.10) with ESMTP id k2NMFZlE014745 for ; Thu, 23 Mar 2006 14:15:35 -0800 (PST) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.12.10/8.12.10/Submit) id k2NMFZZQ014744 for nwchem-users-outgoing-0915; Thu, 23 Mar 2006 14:15:35 -0800 (PST) Date: Thu, 23 Mar 2006 12:41:13 -0800 From: Tyler Grassman Subject: [NWCHEM] PBE0 calculation error To: nwchem-users@emsl.pnl.gov Message-id: <000d01c64eba$23226ca0$1000a8c0@Crom> MIME-version: 1.0 X-MIMEOLE: Produced By Microsoft MimeOLE V6.00.2900.2180 X-Mailer: Microsoft Outlook, Build 10.0.6626 Content-type: text/plain; charset=us-ascii Importance: Normal X-Priority: 3 (Normal) X-MSMail-priority: Normal X-Greylisting: NO DELAY (Trusted relay host); processed by UCSD_GL-v2.1 on mailbox4.ucsd.edu; Thu, 23 March 2006 12:41:27 -0800 (PST) X-MailScanner: PASSED (v1.2.8 5856 k2NKfQgt006450 mailbox4.ucsd.edu) Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by odyssey.emsl.pnl.gov id k2NMFYlE014738 Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Hello all. I am trying to run a calculation in PSPW with the PBE0 exchange-correlation functional. The same calculation works fine with PBE96, but it's giving me a "bad gga" error when it gets to the energy minimization in the PBE0 calc. I'm running the calc on a sinlge Xeon processor (I still can't get it to work in parallel) with 8GB RAM, x86_64 RHEL 4, NWChem 4.7 (compiled with IFC 8.1). The input deck and output files are given below. Thanks for any help. Regards, Tyler Grassman ---------------------------------------------------------------------------- ---------------------------------------------- TITLE "clean-Ge0" START clean-Ge0 MEMORY total 8000 mb PERMANENT_DIR ./keep SCRATCH_DIR ./keep PRINT medium GEOMETRY units angstroms print nocenter noautoz noautosym system crystal lat_a 8.19535329 lat_b 16.39070658 lat_c 28.00000000 alpha 90.00 beta 90.00 gamma 90.00 end Ge 0.00000000 0.16455971 0.40430964 Ge 0.00000000 0.31339833 0.37347714 Ge 0.50000041 0.18660208 0.37347714 Ge 0.50000041 0.33544008 0.40430964 Ge 0.00000000 0.68660188 0.37347714 Ge 0.00000000 0.83543988 0.40430964 Ge 0.50000041 0.66456012 0.40430964 Ge 0.50000041 0.81339813 0.37347714 Ge 0.23303571 0.13010848 0.34558821 Ge 0.26696470 0.36989192 0.34558821 Ge 0.76696511 0.13010848 0.34558821 Ge 0.73303490 0.36989192 0.34558821 Ge 0.26696470 0.63010828 0.34558821 Ge 0.23303571 0.86989172 0.34558821 Ge 0.73303490 0.63010828 0.34558821 Ge 0.76696511 0.86989172 0.34558821 Ge 0.24993065 0.00000000 0.29669036 Ge 0.25000020 0.25000020 0.28804714 Ge 0.75007017 0.00000000 0.29669036 Ge 0.74999939 0.25000020 0.28804714 Ge 0.25006976 0.49999980 0.29669036 Ge 0.25000020 0.75000000 0.28804714 Ge 0.74992984 0.49999980 0.29669036 Ge 0.74999939 0.75000000 0.28804714 Ge 0.00000000 0.00000000 0.24336357 Ge 0.00000000 0.24800090 0.23709179 Ge 0.50000041 0.00000000 0.24359536 Ge 0.50000041 0.25199951 0.23709179 Ge 0.00000000 0.49999980 0.24359536 Ge 0.00000000 0.75199931 0.23709179 Ge 0.50000041 0.49999980 0.24336357 Ge 0.50000041 0.74800070 0.23709179 Ge 0.00000000 0.12195935 0.18832429 Ge 0.00000000 0.37640415 0.18903214 Ge 0.50000041 0.12359565 0.18903214 Ge 0.50000041 0.37804044 0.18832429 Ge 0.00000000 0.62359545 0.18903214 Ge 0.00000000 0.87804085 0.18832429 Ge 0.50000041 0.62195915 0.18832429 Ge 0.50000041 0.87640456 0.18903214 Ge 0.25000020 0.12500010 0.13717071 Ge 0.25000020 0.37499970 0.13717071 Ge 0.74999939 0.12500010 0.13717071 Ge 0.74999939 0.37499970 0.13717071 Ge 0.25000020 0.62499990 0.13717071 Ge 0.25000020 0.87500011 0.13717071 Ge 0.74999939 0.62499990 0.13717071 Ge 0.74999939 0.87500011 0.13717071 Ge 0.25000020 0.00000000 0.08542964 Ge 0.25000020 0.25000020 0.08542964 Ge 0.74999939 0.00000000 0.08542964 Ge 0.74999939 0.25000020 0.08542964 Ge 0.25000020 0.49999980 0.08542964 Ge 0.25000020 0.75000000 0.08542964 Ge 0.74999939 0.49999980 0.08542964 Ge 0.74999939 0.75000000 0.08542964 Ge 0.00000000 0.00000000 0.03368857 Ge 0.00000000 0.25000020 0.03368857 Ge 0.50000041 0.00000000 0.03368857 Ge 0.50000041 0.25000020 0.03368857 Ge 0.00000000 0.49999980 0.03368857 Ge 0.00000000 0.75000000 0.03368857 Ge 0.50000041 0.49999980 0.03368857 Ge 0.50000041 0.75000000 0.03368857 H 0.00000000 0.92464592 0.00000036 H 0.00000000 0.07535368 0.00000036 H 0.00000000 0.17465385 0.00000000 H 0.00000000 0.32535205 0.00000000 H 0.50000041 0.92464592 0.00000036 H 0.50000041 0.07535368 0.00000036 H 0.50000041 0.17465385 0.00000000 H 0.50000041 0.32535205 0.00000000 H 0.00000000 0.42464612 0.00000036 H 0.00000000 0.57535409 0.00000036 H 0.00000000 0.67465426 0.00000000 H 0.00000000 0.82535185 0.00000000 H 0.50000041 0.42464612 0.00000036 H 0.50000041 0.57535409 0.00000036 H 0.50000041 0.67465426 0.00000000 H 0.50000041 0.82535185 0.00000000 end NWPW simulation_cell boundary_conditions periodic end energy_cutoff 50.0 wavefunction_cutoff 50.0 xc PBE0 lmbfgs mapping 2 dos 1.0 npoints -3.0 3.0 mulliken end #DRIVER # clear # loose # maxiter 1 # xyz #end set nwpw:lcao_skip .true. set nwpw:excited_ne 20 20 #set includestress .true. set nwpw:minimizer 2 #set driver:linopt 0 task pspw energy #task pspw optimize ---------------------------------------------------------------------------- ------------------------------------- nwchem, len=6 clean-Ge0, len=9 argument 1 = clean-Ge0 Unable to open clean-Ge0 --- appending .nw ###### skipping the copywrite text stuff ####### Job information --------------- hostname = chekumm7.ucsd.edu program = nwchem date = Thu Mar 23 11:44:16 2006 compiled = Mon Mar 20 11:49:13 PST 2006 source = /usr/local/nwchem-4.7 nwchem branch = Development input = clean-Ge0.nw prefix = clean-Ge0. data base = ./keep/clean-Ge0.db status = startup nproc = 1 time left = -1s Memory information ------------------ heap = 786432001 doubles = 6000.0 Mbytes stack = 262144001 doubles = 2000.0 Mbytes global = 1048576015 doubles = 8000.0 Mbytes (within heap+stack) total = 1048576002 doubles = 8000.0 Mbytes verify = yes hardfail = no Directory information --------------------- 0 permanent = ./keep 0 scratch = ./keep NWChem Input Module ------------------- clean-Ge0 --------- !!!!!!!!! geom_3d NEEDS TESTING !!!!!!!!!! ============================================================================ == internuclear distances ---------------------------------------------------------------------------- -- center one | center two | atomic units | angstroms ---------------------------------------------------------------------------- -- 2 Ge | 1 Ge | 4.89027 | 2.58782 4 Ge | 3 Ge | 4.89025 | 2.58781 6 Ge | 5 Ge | 4.89025 | 2.58781 ###### skipping most of this stuff because it's all okay ###### 78 H | 63 Ge | 2.93684 | 1.55411 79 H | 64 Ge | 2.93664 | 1.55400 80 H | 64 Ge | 2.93679 | 1.55408 ---------------------------------------------------------------------------- -- number of included internuclear distances: 108 ============================================================================ == ============================================================================ == internuclear angles ---------------------------------------------------------------------------- -- center 1 | center 2 | center 3 | degrees ---------------------------------------------------------------------------- -- 2 Ge | 1 Ge | 9 Ge | 89.64 1 Ge | 2 Ge | 10 Ge | 116.95 4 Ge | 3 Ge | 9 Ge | 116.95 ###### skipping most of this stuff because it's also okay ###### 56 Ge | 64 Ge | 79 H | 110.52 56 Ge | 64 Ge | 80 H | 110.51 79 H | 64 Ge | 80 H | 105.26 ---------------------------------------------------------------------------- -- number of included internuclear angles: 233 ============================================================================ == **************************************************** * * * NWPW PSPW Calculation * * * * [ (Grassman/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * * version #5.10 06/12/02 * * * * This code was developed by Eric J. Bylaska, * * and was based upon algorithms and code * * developed by the group of Prof. John H. Weare * * * **************************************************** >>> JOB STARTED AT Thu Mar 23 11:44:16 2006 <<< ================ input data ======================== Generated formatted_filename: ./keep/Ge.vpp Generated formatted_filename: ./keep/H.vpp random planewave guess, initial psi:clean-Ge0.movecs - spin, nalpha, nbeta: 1 136 0 input psi filename:./keep/clean-Ge0.movecs Warning - Gram-Schmidt being performed on psi: 8.526512829121202E-014 number of processors used: 1 parallel mapping : hilbert parallel mapping : balanced options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE0 (White and Bird) parameterization - HFX relaxed - HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10 - HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20 - HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30 - HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40 - HFX restricted orbitals : 41 42 43 44 45 46 47 48 49 50 - HFX restricted orbitals : 51 52 53 54 55 56 57 58 59 60 - HFX restricted orbitals : 61 62 63 64 65 66 67 68 69 70 - HFX restricted orbitals : 71 72 73 74 75 76 77 78 79 80 - HFX restricted orbitals : 81 82 83 84 85 86 87 88 89 90 - HFX restricted orbitals : 91 92 93 94 95 96 97 98 99 100 - HFX restricted orbitals : 101 102 103 104 105 106 107 108 109 110 - HFX restricted orbitals : 111 112 113 114 115 116 117 118 119 120 - HFX restricted orbitals : 121 122 123 124 125 126 127 128 129 130 - HFX restricted orbitals : 131 132 133 134 135 136 - HFX screened coulomb solver - HFX screening radius(pspw:HFX_screening_radius): 0.800E+01 - HFX screening power (pspw:HFX_screening_power) : 0.800E+01 - HFX screening type (pspw:HFX_screening_type) : 0 - HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00 elements involved in the cluster: 1: Ge core charge: 4.0 lmax= 2 comment : Hamann pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.750 (radius) 2.124 (charge) cutoff = 1.039 1.321 2.011 2: H core charge: 1.0 lmax= 1 comment : Hamann pseudopotential pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Ge: 64 H : 16 number of active electrons: spin up= 136 down= 136 (fourier space) number of active orbitals : spin up= 136 down= 136 (fourier space) supercell: cell_name: cell_default lattice: a1=< 15.487 0.000 0.000 > a2=< 0.000 30.974 0.000 > a3=< 0.000 0.000 52.912 > reciprocal: b1=< 0.406 0.000 0.000 > b2=< 0.000 0.203 0.000 > b3=< 0.000 0.000 0.119 > lattice: a= 15.487 b= 30.974 c= 52.912 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 25381.7 density cutoff= 50.000 fft= 50x100x180( 214390 waves 214390 per task) wavefnc cutoff= 50.000 fft= 50x100x180( 214390 waves 214390 per task) ewald summation: cut radius= 4.93 and 1 madelung= 0.86206726 technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) == Energy Calculation == ============ Grassmann lmbfgs iteration ============ >>> ITERATION STARTED AT Thu Mar 23 11:46:50 2006 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ ------------------------------------------------------------------------ bad gga 0 ------------------------------------------------------------------------ ------------------------------------------------------------------------ current input line : 125: task pspw energy ------------------------------------------------------------------------ ------------------------------------------------------------------------ This error has not yet been assigned to a category ------------------------------------------------------------------------ For more information see the NWChem manual at http://www.emsl.pnl.gov/docs/nwchem/nwchem.html For further details see manual section: No section for this category 0:0:bad gga:: 0 0:0:bad gga:: 0 Last System Error Message from Task 0:: Numerical result out of range 0: ARMCI aborting 0 (0). 0: ARMCI aborting 0 (0). system error message: Numerical result out of range