From owner-chemistry@ccl.net Sun Nov 30 09:29:01 2008 From: "feng zhu zhufengcc() gmail.com" To: CCL Subject: CCL:G: [g03] Error when using Ce wtbs basis set Message-Id: <-38200-081130061924-16733-WeuvjBIBao9I3DhAA3qbAw[*]server.ccl.net> X-Original-From: "feng zhu" Content-Type: multipart/alternative; boundary="----=_Part_71266_30906435.1228043947909" Date: Sun, 30 Nov 2008 19:19:07 +0800 MIME-Version: 1.0 Sent to CCL by: "feng zhu" [zhufengcc:+:gmail.com] ------=_Part_71266_30906435.1228043947909 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Dear CCLers, I use the wtbs basis set for Ce (download from https://bse.pnl.gov/bse/portal ), but meet an error likes below: One-electron integrals computed using PRISM. NBasis= 35 RedAO= T NBF= 35 NBsUse= 35 1.00D-06 NBFU= 35 Newton Raphson failed in SizSh1. Error termination via Lnk1e in /home/soft/g03-d01/l302.exe at Sun Nov 30 18:37:27 2008. Job cpu time: 0 days 0 hours 0 minutes 3.9 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 1 Scr= 1 The input file is : %mem=500MB #B3lyp/Gen Freq iop(5/13=1) nosymm Ce test 0 1 Ce Ce 0 S 30 1.00 76389852.0000000 1.53487366D-06 15595632.0000000 8.54775589D-06 3685365.7000000 4.83780570D-05 997350.5500000 2.23151042D-04 305339.9000000 8.87227470D-04 104334.1500000 3.06866560D-03 39228.2130000 9.39479050D-03 15998.0110000 2.57134025D-02 6979.1449000 6.28891182D-02 3215.2600000 1.34843774D-01 1546.3910000 2.40588702D-01 768.8130600 3.20103645D-01 391.8787500 2.56514538D-01 203.4396000 8.64809328D-02 107.0088700 6.39576495D-03 56.8053310 5.75928368D-04 30.3439070 -2.77780568D-04 16.2760490 1.03099111D-04 8.7534092 -1.10904566D-04 4.7153878 7.93496709D-05 2.5426140 -5.01594975D-05 1.3717750 3.83344758D-05 0.74030957 -2.75380294D-05 0.39958371 1.92296390D-05 0.21569072 -1.34852883D-05 0.11643060 8.97971930D-06 0.62850260E-01 -5.58193447D-06 0.33927219E-01 3.02792284D-06 0.18314274E-01 -1.25945374D-06 0.98862405E-02 2.91869550D-07 S 30 1.00 76389852.0000000 5.01504116D-07 15595632.0000000 2.79322617D-06 3685365.7000000 1.58082700D-05 997350.5500000 7.29491687D-05 305339.9000000 2.90252657D-04 104334.1500000 1.00660042D-03 39228.2130000 3.10036842D-03 15998.0110000 8.61254026D-03 6979.1449000 2.17283667D-02 3215.2600000 4.96946982D-02 1546.3910000 1.00342783D-01 768.8130600 1.67747746D-01 391.8787500 1.87828209D-01 203.4396000 2.00849877D-02 107.0088700 -3.79752438D-01 56.8053310 -5.41434292D-01 30.3439070 -2.27090680D-01 16.2760490 -2.09594786D-02 8.7534092 -1.01985037D-03 4.7153878 4.15729813D-04 2.5426140 5.30451982D-05 1.3717750 4.06443649D-05 0.74030957 -1.63773736D-05 0.39958371 -1.95257692D-06 0.21569072 -1.36061960D-06 0.11643060 -4.85307652D-07 0.62850260E-01 3.77098648D-07 0.33927219E-01 -2.44486686D-07 0.18314274E-01 1.05916582D-07 0.98862405E-02 -2.45314493D-08 S 30 1.00 76389852.0000000 2.27442315D-07 15595632.0000000 1.26715257D-06 3685365.7000000 7.16899019D-06 997350.5500000 3.30967112D-05 305339.9000000 1.31642321D-04 104334.1500000 4.56957850D-04 39228.2130000 1.40774780D-03 15998.0110000 3.92230960D-03 6979.1449000 9.92967514D-03 3215.2600000 2.29588740D-02 1546.3910000 4.71398700D-02 768.8130600 8.19360740D-02 391.8787500 9.71481149D-02 203.4396000 1.16969260D-02 107.0088700 -2.82647724D-01 56.8053310 -5.59389439D-01 30.3439070 -2.26563194D-01 16.2760490 6.59266274D-01 8.7534092 6.42346453D-01 4.7153878 1.04028721D-01 2.5426140 1.74358643D-02 1.3717750 -7.56590006D-03 0.74030957 6.18032126D-03 0.39958371 -4.72721152D-03 0.21569072 3.30238412D-03 0.11643060 -2.27261600D-03 0.62850260E-01 1.43655591D-03 0.33927219E-01 -7.90856228D-04 0.18314274E-01 3.32560674D-04 0.98862405E-02 -7.76318495D-05 S 30 1.00 76389852.0000000 -1.06912911D-07 15595632.0000000 -5.96066355D-07 3685365.7000000 -3.36934653D-06 997350.5500000 -1.55704369D-05 305339.9000000 -6.18626586D-05 104334.1500000 -2.15050656D-04 39228.2130000 -6.61506807D-04 15998.0110000 -1.84795853D-03 6979.1449000 -4.67000953D-03 3215.2600000 -1.08592149D-02 1546.3910000 -2.22813279D-02 768.8130600 -3.93117936D-02 391.8787500 -4.66736002D-02 203.4396000 -6.84305905D-03 107.0088700 1.50788429D-01 56.8053310 3.12005438D-01 30.3439070 1.57650245D-01 16.2760490 -5.94720483D-01 8.7534092 -8.53274942D-01 4.7153878 2.25512318D-01 2.5426140 8.83724411D-01 1.3717750 3.87006171D-01 0.74030957 1.61194495D-02 0.39958371 1.22949295D-02 0.21569072 -6.65563294D-03 0.11643060 4.90860302D-03 0.62850260E-01 -3.09029932D-03 0.33927219E-01 1.71308390D-03 0.18314274E-01 -7.24025350D-04 0.98862405E-02 1.69632943D-04 S 30 1.00 76389852.0000000 -4.15312808D-08 15595632.0000000 -2.31676001D-07 3685365.7000000 -1.30868154D-06 997350.5500000 -6.05234727D-06 305339.9000000 -2.40250602D-05 104334.1500000 -8.36091918D-05 39228.2130000 -2.56851738D-04 15998.0110000 -7.18824747D-04 6979.1449000 -1.81299120D-03 3215.2600000 -4.22959999D-03 1546.3910000 -8.65355936D-03 768.8130600 -1.53771041D-02 391.8787500 -1.81329611D-02 203.4396000 -2.98401987D-03 107.0088700 6.06794598D-02 56.8053310 1.24815574D-01 30.3439070 6.97436630D-02 16.2760490 -2.74208378D-01 8.7534092 -4.02798101D-01 4.7153878 1.26013735D-01 2.5426140 6.80402052D-01 1.3717750 5.12995332D-01 0.74030957 -3.36041038D-01 0.39958371 -7.24427422D-01 0.21569072 -3.86764739D-01 0.11643060 -2.23743749D-02 0.62850260E-01 -1.09847259D-02 0.33927219E-01 5.89175930D-03 0.18314274E-01 -2.56863528D-03 0.98862405E-02 6.14524765D-04 S 30 1.00 76389852.0000000 1.11253682D-08 15595632.0000000 6.20697628D-08 3685365.7000000 3.50557181D-07 997350.5500000 1.62155563D-06 305339.9000000 6.43540623D-06 104334.1500000 2.24018238D-05 39228.2130000 6.87969814D-05 15998.0110000 1.92619293D-04 6979.1449000 4.85568378D-04 3215.2600000 1.13367029D-03 1546.3910000 2.31756183D-03 768.8130600 4.12476170D-03 391.8787500 4.85423318D-03 203.4396000 8.19814994D-04 107.0088700 -1.63544766D-02 56.8053310 -3.35387335D-02 30.3439070 -1.91057950D-02 16.2760490 7.54482531D-02 8.7534092 1.10502899D-01 4.7153878 -3.40606512D-02 2.5426140 -2.05530690D-01 1.3717750 -1.60758460D-01 0.74030957 1.23230118D-01 0.39958371 2.92530616D-01 0.21569072 3.40439406D-01 0.11643060 6.32262502D-02 0.62850260E-01 -3.32758243D-01 0.33927219E-01 -5.91450596D-01 0.18314274E-01 -3.09791776D-01 0.98862405E-02 -2.76529673D-02 P 23 1.00 305339.9000000 4.40697153D-06 104334.1500000 2.05161126D-05 39228.2130000 1.09144830D-04 15998.0110000 4.73134986D-04 6979.1449000 1.84637245D-03 3215.2600000 6.45555849D-03 1546.3910000 2.03274513D-02 768.8130600 5.70780810D-02 391.8787500 1.37183221D-01 203.4396000 2.62071995D-01 107.0088700 3.49964833D-01 56.8053310 2.58062383D-01 30.3439070 7.82687127D-02 16.2760490 6.33763014D-03 8.7534092 2.29986219D-04 4.7153878 -1.43894419D-04 2.5426140 -5.71007787D-05 1.3717750 -4.24243056D-06 0.74030957 -6.83136284D-06 0.39958371 5.23930674D-06 0.21569072 -3.05788703D-06 0.11643060 1.40516261D-06 0.62850260E-01 -4.04074047D-07 P 23 1.00 305339.9000000 -2.09276660D-06 104334.1500000 -9.76500404D-06 39228.2130000 -5.18760210D-05 15998.0110000 -2.25567613D-04 6979.1449000 -8.81725018D-04 3215.2600000 -3.10590443D-03 1546.3910000 -9.89024409D-03 768.8130600 -2.84578869D-02 391.8787500 -7.11008204D-02 203.4396000 -1.43967660D-01 107.0088700 -2.03058620D-01 56.8053310 -9.76980866D-02 30.3439070 2.48851099D-01 16.2760490 5.29813037D-01 8.7534092 3.15356311D-01 4.7153878 5.19447325D-02 2.5426140 5.12667404D-03 1.3717750 -1.03382423D-03 0.74030957 9.41614742D-04 0.39958371 -6.42947765D-04 0.21569072 3.66563530D-04 0.11643060 -1.65867438D-04 0.62850260E-01 4.45433738D-05 P 23 1.00 305339.9000000 9.65755806D-07 104334.1500000 4.47142104D-06 39228.2130000 2.39408666D-05 15998.0110000 1.03480981D-04 6979.1449000 4.06906332D-04 3215.2600000 1.42872933D-03 1546.3910000 4.57944348D-03 768.8130600 1.31953775D-02 391.8787500 3.33614193D-02 203.4396000 6.81913334D-02 107.0088700 9.80980136D-02 56.8053310 3.83134124D-02 30.3439070 -1.67975043D-01 16.2760490 -4.02595092D-01 8.7534092 -1.67208079D-01 4.7153878 4.14632330D-01 2.5426140 5.65395509D-01 1.3717750 2.27972320D-01 0.74030957 2.41103918D-02 0.39958371 3.52112684D-03 0.21569072 -9.00682381D-04 0.11643060 4.40153164D-04 0.62850260E-01 -1.69502176D-04 P 23 1.00 305339.9000000 3.43599331D-07 104334.1500000 1.58151409D-06 39228.2130000 8.51730120D-06 15998.0110000 3.66437367D-05 6979.1449000 1.44684609D-04 3215.2600000 5.06413619D-04 1546.3910000 1.62886901D-03 768.8130600 4.68549988D-03 391.8787500 1.18959635D-02 203.4396000 2.43135408D-02 107.0088700 3.52074684D-02 56.8053310 1.29447719D-02 30.3439070 -6.37401848D-02 16.2760490 -1.58873323D-01 8.7534092 -5.30775434D-02 4.7153878 2.09629466D-01 2.5426140 3.34658900D-01 1.3717750 9.62494721D-02 0.74030957 -3.26441917D-01 0.39958371 -4.94534303D-01 0.21569072 -3.13382796D-01 0.11643060 -6.35884879D-02 0.62850260E-01 -1.16437916D-02 D 17 1.00 15998.0110000 5.30657521D-06 6979.1449000 2.46366528D-05 3215.2600000 1.32895192D-04 1546.3910000 6.32797825D-04 768.8130600 2.66294475D-03 391.8787500 1.03798961D-02 203.4396000 3.43375013D-02 107.0088700 9.64413225D-02 56.8053310 2.10429184D-01 30.3439070 3.31636213D-01 16.2760490 3.35186280D-01 8.7534092 1.66482964D-01 4.7153878 3.29910909D-02 2.5426140 2.10338859D-03 1.3717750 7.31880320D-05 0.74030957 7.52793555D-07 0.39958371 -7.32726447D-06 D 17 1.00 15998.0110000 2.37564905D-06 6979.1449000 1.12495660D-05 3215.2600000 5.97471055D-05 1546.3910000 2.87950631D-04 768.8130600 1.20743908D-03 391.8787500 4.75367727D-03 203.4396000 1.58053658D-02 107.0088700 4.52193356D-02 56.8053310 9.96502773D-02 30.3439070 1.53490448D-01 16.2760490 1.25804096D-01 8.7534092 -9.82868847D-02 4.7153878 -3.61869883D-01 2.5426140 -4.10163546D-01 1.3717750 -2.26467829D-01 0.74030957 -5.75303276D-02 0.39958371 -7.94677360D-03 F 14 1.00 391.8787500 1.65976690D-04 203.4396000 5.47326999D-04 107.0088700 2.65486217D-03 56.8053310 1.00434854D-02 30.3439070 3.03311412D-02 16.2760490 7.53406682D-02 8.7534092 1.54450000D-01 4.7153878 2.32824075D-01 2.5426140 2.74883470D-01 1.3717750 2.60657470D-01 0.74030957 1.96976857D-01 0.39958371 1.24298330D-01 0.21569072 5.35222324D-02 0.11643060 1.97300274D-02 **** Thanks in advance! ------------------ Zhu feng Department of Physics, Anhui University, Hefei, China ------=_Part_71266_30906435.1228043947909 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline
Dear CCLers,
 
I use the wtbs basis set for Ce (download from https://bse.pnl.gov/bse/portal ), but meet an error likes below:
 
 One-electron integrals computed using PRISM.
 NBasis=    35 RedAO= T  NBF=    35
 NBsUse=    35 1.00D-06 NBFU=    35
 Newton Raphson failed in SizSh1.
 Error termination via Lnk1e in /home/soft/g03-d01/l302.exe at Sun Nov 30 18:37:27 2008.
 Job cpu time:  0 days  0 hours  0 minutes  3.9 seconds.
 File lengths (MBytes):  RWF=     11 Int=      0 D2E=      0 Chk=      1 Scr=      1
The input file is :
 
%mem=500MB
#B3lyp/Gen Freq iop(5/13=1)
nosymm
 
Ce test
 
0 1
Ce
 
Ce 0
S   30   1.00
76389852.0000000            1.53487366D-06  
15595632.0000000            8.54775589D-06  
3685365.7000000             4.83780570D-05  
997350.5500000              2.23151042D-04  
305339.9000000              8.87227470D-04  
104334.1500000              3.06866560D-03  
  39228.2130000              9.39479050D-03  
  15998.0110000              2.57134025D-02  
   6979.1449000              6.28891182D-02  
   3215.2600000              1.34843774D-01  
   1546.3910000              2.40588702D-01  
    768.8130600              3.20103645D-01  
    391.8787500              2.56514538D-01  
    203.4396000              8.64809328D-02  
    107.0088700              6.39576495D-03  
     56.8053310              5.75928368D-04  
     30.3439070             -2.77780568D-04  
     16.2760490              1.03099111D-04  
      8.7534092             -1.10904566D-04  
      4.7153878              7.93496709D-05  
      2.5426140             -5.01594975D-05  
      1.3717750              3.83344758D-05  
      0.74030957            -2.75380294D-05  
      0.39958371             1.92296390D-05  
      0.21569072            -1.34852883D-05  
      0.11643060             8.97971930D-06  
      0.62850260E-01        -5.58193447D-06  
      0.33927219E-01         3.02792284D-06  
      0.18314274E-01        -1.25945374D-06  
      0.98862405E-02         2.91869550D-07  
S   30   1.00
76389852.0000000            5.01504116D-07  
15595632.0000000            2.79322617D-06  
3685365.7000000             1.58082700D-05  
997350.5500000              7.29491687D-05  
305339.9000000              2.90252657D-04  
104334.1500000              1.00660042D-03  
  39228.2130000              3.10036842D-03  
  15998.0110000              8.61254026D-03  
   6979.1449000              2.17283667D-02  
   3215.2600000              4.96946982D-02  
   1546.3910000              1.00342783D-01  
    768.8130600              1.67747746D-01  
    391.8787500              1.87828209D-01  
    203.4396000              2.00849877D-02  
    107.0088700             -3.79752438D-01  
     56.8053310             -5.41434292D-01  
     30.3439070             -2.27090680D-01  
     16.2760490             -2.09594786D-02  
      8.7534092             -1.01985037D-03  
      4.7153878              4.15729813D-04  
      2.5426140              5.30451982D-05  
      1.3717750              4.06443649D-05  
      0.74030957            -1.63773736D-05  
      0.39958371            -1.95257692D-06  
      0.21569072            -1.36061960D-06  
      0.11643060            -4.85307652D-07  
      0.62850260E-01         3.77098648D-07  
      0.33927219E-01        -2.44486686D-07  
      0.18314274E-01         1.05916582D-07  
      0.98862405E-02        -2.45314493D-08  
S   30   1.00
76389852.0000000            2.27442315D-07  
15595632.0000000            1.26715257D-06  
3685365.7000000             7.16899019D-06  
997350.5500000              3.30967112D-05  
305339.9000000              1.31642321D-04  
104334.1500000              4.56957850D-04  
  39228.2130000              1.40774780D-03  
  15998.0110000              3.92230960D-03  
   6979.1449000              9.92967514D-03  
   3215.2600000              2.29588740D-02  
   1546.3910000              4.71398700D-02  
    768.8130600              8.19360740D-02  
    391.8787500              9.71481149D-02  
    203.4396000              1.16969260D-02  
    107.0088700             -2.82647724D-01  
     56.8053310             -5.59389439D-01  
     30.3439070             -2.26563194D-01  
     16.2760490              6.59266274D-01  
      8.7534092              6.42346453D-01  
      4.7153878              1.04028721D-01  
      2.5426140              1.74358643D-02  
      1.3717750             -7.56590006D-03  
      0.74030957             6.18032126D-03  
      0.39958371            -4.72721152D-03  
      0.21569072             3.30238412D-03  
      0.11643060            -2.27261600D-03  
      0.62850260E-01         1.43655591D-03  
      0.33927219E-01        -7.90856228D-04  
      0.18314274E-01         3.32560674D-04  
      0.98862405E-02        -7.76318495D-05  
S   30   1.00
76389852.0000000           -1.06912911D-07  
15595632.0000000           -5.96066355D-07  
3685365.7000000            -3.36934653D-06  
997350.5500000             -1.55704369D-05  
305339.9000000             -6.18626586D-05  
104334.1500000             -2.15050656D-04  
  39228.2130000             -6.61506807D-04  
  15998.0110000             -1.84795853D-03  
   6979.1449000             -4.67000953D-03  
   3215.2600000             -1.08592149D-02  
   1546.3910000             -2.22813279D-02  
    768.8130600             -3.93117936D-02  
    391.8787500             -4.66736002D-02  
    203.4396000             -6.84305905D-03  
    107.0088700              1.50788429D-01  
     56.8053310              3.12005438D-01  
     30.3439070              1.57650245D-01  
     16.2760490             -5.94720483D-01  
      8.7534092             -8.53274942D-01  
      4.7153878              2.25512318D-01  
      2.5426140              8.83724411D-01  
      1.3717750              3.87006171D-01  
      0.74030957             1.61194495D-02  
      0.39958371             1.22949295D-02  
      0.21569072            -6.65563294D-03  
      0.11643060             4.90860302D-03  
      0.62850260E-01        -3.09029932D-03  
      0.33927219E-01         1.71308390D-03  
      0.18314274E-01        -7.24025350D-04  
      0.98862405E-02         1.69632943D-04  
S   30   1.00
76389852.0000000           -4.15312808D-08  
15595632.0000000           -2.31676001D-07  
3685365.7000000            -1.30868154D-06  
997350.5500000             -6.05234727D-06  
305339.9000000             -2.40250602D-05  
104334.1500000             -8.36091918D-05  
  39228.2130000             -2.56851738D-04  
  15998.0110000             -7.18824747D-04  
   6979.1449000             -1.81299120D-03  
   3215.2600000             -4.22959999D-03  
   1546.3910000             -8.65355936D-03  
    768.8130600             -1.53771041D-02  
    391.8787500             -1.81329611D-02  
    203.4396000             -2.98401987D-03  
    107.0088700              6.06794598D-02  
     56.8053310              1.24815574D-01  
     30.3439070              6.97436630D-02  
     16.2760490             -2.74208378D-01  
      8.7534092             -4.02798101D-01  
      4.7153878              1.26013735D-01  
      2.5426140              6.80402052D-01  
      1.3717750              5.12995332D-01  
      0.74030957            -3.36041038D-01  
      0.39958371            -7.24427422D-01  
      0.21569072            -3.86764739D-01  
      0.11643060            -2.23743749D-02  
      0.62850260E-01        -1.09847259D-02  
      0.33927219E-01         5.89175930D-03  
      0.18314274E-01        -2.56863528D-03  
      0.98862405E-02         6.14524765D-04  
S   30   1.00
76389852.0000000            1.11253682D-08  
15595632.0000000            6.20697628D-08  
3685365.7000000             3.50557181D-07  
997350.5500000              1.62155563D-06  
305339.9000000              6.43540623D-06  
104334.1500000              2.24018238D-05  
  39228.2130000              6.87969814D-05  
  15998.0110000              1.92619293D-04  
   6979.1449000              4.85568378D-04  
   3215.2600000              1.13367029D-03  
   1546.3910000              2.31756183D-03  
    768.8130600              4.12476170D-03  
    391.8787500              4.85423318D-03  
    203.4396000              8.19814994D-04  
    107.0088700             -1.63544766D-02  
     56.8053310             -3.35387335D-02  
     30.3439070             -1.91057950D-02  
     16.2760490              7.54482531D-02  
      8.7534092              1.10502899D-01  
      4.7153878             -3.40606512D-02  
      2.5426140             -2.05530690D-01  
      1.3717750             -1.60758460D-01  
      0.74030957             1.23230118D-01  
      0.39958371             2.92530616D-01  
      0.21569072             3.40439406D-01  
      0.11643060             6.32262502D-02  
      0.62850260E-01        -3.32758243D-01  
      0.33927219E-01        -5.91450596D-01  
      0.18314274E-01        -3.09791776D-01  
      0.98862405E-02        -2.76529673D-02  
P   23   1.00
305339.9000000              4.40697153D-06  
104334.1500000              2.05161126D-05  
  39228.2130000              1.09144830D-04  
  15998.0110000              4.73134986D-04  
   6979.1449000              1.84637245D-03  
   3215.2600000              6.45555849D-03  
   1546.3910000              2.03274513D-02  
    768.8130600              5.70780810D-02  
    391.8787500              1.37183221D-01  
    203.4396000              2.62071995D-01  
    107.0088700              3.49964833D-01  
     56.8053310              2.58062383D-01  
     30.3439070              7.82687127D-02  
     16.2760490              6.33763014D-03  
      8.7534092              2.29986219D-04  
      4.7153878             -1.43894419D-04  
      2.5426140             -5.71007787D-05  
      1.3717750             -4.24243056D-06  
      0.74030957            -6.83136284D-06  
      0.39958371             5.23930674D-06  
      0.21569072            -3.05788703D-06  
      0.11643060             1.40516261D-06  
      0.62850260E-01        -4.04074047D-07  
P   23   1.00
305339.9000000             -2.09276660D-06  
104334.1500000             -9.76500404D-06  
  39228.2130000             -5.18760210D-05  
  15998.0110000             -2.25567613D-04  
   6979.1449000             -8.81725018D-04  
   3215.2600000             -3.10590443D-03  
   1546.3910000             -9.89024409D-03  
    768.8130600             -2.84578869D-02  
    391.8787500             -7.11008204D-02  
    203.4396000             -1.43967660D-01  
    107.0088700             -2.03058620D-01  
     56.8053310             -9.76980866D-02  
     30.3439070              2.48851099D-01  
     16.2760490              5.29813037D-01  
      8.7534092              3.15356311D-01  
      4.7153878              5.19447325D-02  
      2.5426140              5.12667404D-03  
      1.3717750             -1.03382423D-03  
      0.74030957             9.41614742D-04  
      0.39958371            -6.42947765D-04  
      0.21569072             3.66563530D-04  
      0.11643060            -1.65867438D-04  
      0.62850260E-01         4.45433738D-05  
P   23   1.00
305339.9000000              9.65755806D-07  
104334.1500000              4.47142104D-06  
  39228.2130000              2.39408666D-05  
  15998.0110000              1.03480981D-04  
   6979.1449000              4.06906332D-04  
   3215.2600000              1.42872933D-03  
   1546.3910000              4.57944348D-03  
    768.8130600              1.31953775D-02  
    391.8787500              3.33614193D-02  
    203.4396000              6.81913334D-02  
    107.0088700              9.80980136D-02  
     56.8053310              3.83134124D-02  
     30.3439070             -1.67975043D-01  
     16.2760490             -4.02595092D-01  
      8.7534092             -1.67208079D-01  
      4.7153878              4.14632330D-01  
      2.5426140              5.65395509D-01  
      1.3717750              2.27972320D-01  
      0.74030957             2.41103918D-02  
      0.39958371             3.52112684D-03  
      0.21569072            -9.00682381D-04  
      0.11643060             4.40153164D-04  
      0.62850260E-01        -1.69502176D-04  
P   23   1.00
305339.9000000              3.43599331D-07  
104334.1500000              1.58151409D-06  
  39228.2130000              8.51730120D-06  
  15998.0110000              3.66437367D-05  
   6979.1449000              1.44684609D-04  
   3215.2600000              5.06413619D-04  
   1546.3910000              1.62886901D-03  
    768.8130600              4.68549988D-03  
    391.8787500              1.18959635D-02  
    203.4396000              2.43135408D-02  
    107.0088700              3.52074684D-02  
     56.8053310              1.29447719D-02  
     30.3439070             -6.37401848D-02  
     16.2760490             -1.58873323D-01  
      8.7534092             -5.30775434D-02  
      4.7153878              2.09629466D-01  
      2.5426140              3.34658900D-01  
      1.3717750              9.62494721D-02  
      0.74030957            -3.26441917D-01  
      0.39958371            -4.94534303D-01  
      0.21569072            -3.13382796D-01  
      0.11643060            -6.35884879D-02  
      0.62850260E-01        -1.16437916D-02  
D   17   1.00
  15998.0110000              5.30657521D-06  
   6979.1449000              2.46366528D-05  
   3215.2600000              1.32895192D-04  
   1546.3910000              6.32797825D-04  
    768.8130600              2.66294475D-03  
    391.8787500              1.03798961D-02  
    203.4396000              3.43375013D-02  
    107.0088700              9.64413225D-02  
     56.8053310              2.10429184D-01  
     30.3439070              3.31636213D-01  
     16.2760490              3.35186280D-01  
      8.7534092              1.66482964D-01  
      4.7153878              3.29910909D-02  
      2.5426140              2.10338859D-03  
      1.3717750              7.31880320D-05  
      0.74030957             7.52793555D-07  
      0.39958371            -7.32726447D-06  
D   17   1.00
  15998.0110000              2.37564905D-06  
   6979.1449000              1.12495660D-05  
   3215.2600000              5.97471055D-05  
   1546.3910000              2.87950631D-04  
    768.8130600              1.20743908D-03  
    391.8787500              4.75367727D-03  
    203.4396000              1.58053658D-02  
    107.0088700              4.52193356D-02  
     56.8053310              9.96502773D-02  
     30.3439070              1.53490448D-01  
     16.2760490              1.25804096D-01  
      8.7534092             -9.82868847D-02  
      4.7153878             -3.61869883D-01  
      2.5426140             -4.10163546D-01  
      1.3717750             -2.26467829D-01  
      0.74030957            -5.75303276D-02  
      0.39958371            -7.94677360D-03  
F   14   1.00
    391.8787500              1.65976690D-04  
    203.4396000              5.47326999D-04  
    107.0088700              2.65486217D-03  
     56.8053310              1.00434854D-02  
     30.3439070              3.03311412D-02  
     16.2760490              7.53406682D-02  
      8.7534092              1.54450000D-01  
      4.7153878              2.32824075D-01  
      2.5426140              2.74883470D-01  
      1.3717750              2.60657470D-01  
      0.74030957             1.96976857D-01  
      0.39958371             1.24298330D-01  
      0.21569072             5.35222324D-02  
      0.11643060             1.97300274D-02  
****


Thanks in advance!
 
 
------------------
Zhu feng
Department of Physics,
Anhui University, Hefei, China
------=_Part_71266_30906435.1228043947909-- From owner-chemistry@ccl.net Sun Nov 30 10:23:00 2008 From: "Lukasz Cwiklik cwiklik.-*-.gmail.com" To: CCL Subject: CCL: Ewald sum Message-Id: <-38201-081130102100-13007-Je68ZFlBuSTYPl7uu8GMdQ-*-server.ccl.net> X-Original-From: "Lukasz Cwiklik" Content-Disposition: inline Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1 Date: Sun, 30 Nov 2008 17:20:42 +0200 MIME-Version: 1.0 Sent to CCL by: "Lukasz Cwiklik" [cwiklik[*]gmail.com] On Sat, Nov 29, 2008 at 2:31 PM, Leila Ramin lram5228:-:usyd.edu.au wrote: > > Sent to CCL by: "Leila Ramin" [lram5228,usyd.edu.au] > Dear all, > > Can you please advise me in the Ewald sum method, in the loop over all K vectors K=2*PI(kx/L,ky/L,kz/L) > why kx ranges over the values 0 to kmax only while ky and kz ranges over > -Kmax,Kmax? Hi Leyla, If I understand correctly your question was addressed in the comment of the Allen's code: "IN ONE COORDINATE DIRECTION (X), SYMMETRY IS USED TO REDUCE ** C ** THE SUM TO INCLUDE ONLY POSITIVE K-VECTORS. ** C ** THE NEGATIVE VECTORS IN THIS DIRECTION ARE INCLUDED BY USE ** C ** OF THE MULTIPLICATIVE VARIABLE 'FACTOR'." Best, Lukasz -- Lukasz Cwiklik http://cwiklik.wordpress.com