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<DIV>Dear QE developers,</DIV>
<DIV> </DIV>
<DIV>I run a geometry optimization of my compound using QE. I employed 
norm-conserving pseudo potentials in this calculation. I found when the 
calculation went through the third scf cycle, the total energy 
jumped significantly and could not achieve convergence. But in the first two scf 
cycles, the total energy was very stable. I greatly appreciate your 
suggestion to improve this situation.</DIV>
<DIV> </DIV>
<DIV>Thank you very much for your kind help in advance!</DIV>
<DIV> </DIV>
<DIV> </DIV>
<DIV>input</DIV>
<DIV>~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~</DIV>
<DIV>
<DIV> &CONTROL</DIV>
<DIV>                       title = 'data_7107445-arginine' ,</DIV>
<DIV>                 calculation = 'relax' ,</DIV>
<DIV>                      outdir = '/home/yinli/pwscf-calc/norm-conserving' ,</DIV>
<DIV>                      wfcdir = '/home/yinli/pwscf-calc/norm-conserving' ,</DIV>
<DIV>                  pseudo_dir = '/home/yinli/espresso-5.1.1/pseudo/' ,</DIV>
<DIV>                      prefix = 'data_7107445-arginine' ,</DIV>
<DIV>               etot_conv_thr = 5.0d-7 ,</DIV>
<DIV>               forc_conv_thr = 5.0d-4 ,</DIV>
<DIV> /</DIV>
<DIV> &SYSTEM</DIV>
<DIV>                       ibrav = -12,</DIV>
<DIV>                   celldm(1) = 18.437112,</DIV>
<DIV>                   celldm(2) = 1.64229,</DIV>
<DIV>                   celldm(3) = 0.571978,</DIV>
<DIV>                   celldm(5) = -0.1391731,</DIV>
<DIV>                         nat = 52,</DIV>
<DIV>                        ntyp = 4,</DIV>
<DIV>                     ecutwfc = 160 ,</DIV>
<DIV> /</DIV>
<DIV> &ELECTRONS</DIV>
<DIV>            electron_maxstep = 200 ,</DIV>
<DIV>                    conv_thr = 1.0d-8 ,</DIV>
<DIV>                 mixing_beta = 0.7 ,</DIV>
<DIV>             diagonalization = 'david' ,</DIV>
<DIV> /</DIV>
<DIV> &IONS</DIV>
<DIV>                ion_dynamics = 'bfgs' ,</DIV>
<DIV> /</DIV>
<DIV>ATOMIC_SPECIES</DIV>
<DIV>    H    1.00794  H.blyp-vbc.UPF </DIV>
<DIV>    C   12.01070  C.blyp-mt.UPF </DIV>
<DIV>    N   14.00670  N.blyp-mt.UPF </DIV>
<DIV>    O   15.99940  O.blyp-mt.UPF </DIV>
<DIV>ATOMIC_POSITIONS alat </DIV>
<DIV>    O      0.006300000    0.868200000   -0.013020000    </DIV>
<DIV>    O      0.227050000    0.848140000    0.009000000    </DIV>
<DIV>    C      0.113660000    0.830180000    0.075430000    </DIV>
<DIV>    N     -0.033250000    0.760590000    0.333950000    </DIV>
<DIV>    H     -0.054180000    0.815120000    0.399610000    </DIV>
<DIV>    H     -0.037610000    0.717490000    0.457260000    </DIV>
<DIV>    H      0.174350000    0.773830000    0.406070000    </DIV>
<DIV>    C      0.106340000    0.762260000    0.263410000    </DIV>
<DIV>    H      0.213720000    0.684400000    0.060870000    </DIV>
<DIV>    H      0.164840000    0.638380000    0.288880000    </DIV>
<DIV>    C      0.137820000    0.678170000    0.157380000    </DIV>
<DIV>    H     -0.057580000    0.626040000    0.098650000    </DIV>
<DIV>    H     -0.031440000    0.691400000   -0.106990000    </DIV>
<DIV>    C      0.009770000    0.646120000   -0.002820000    </DIV>
<DIV>    C      0.050230000    0.574960000   -0.158890000    </DIV>
<DIV>    H      0.112570000    0.595930000   -0.268380000    </DIV>
<DIV>    H      0.097240000    0.531350000   -0.055010000    </DIV>
<DIV>    N     -0.075080000    0.540090000   -0.301670000    </DIV>
<DIV>    H     -0.166460000    0.552870000   -0.257220000    </DIV>
<DIV>    C     -0.064600000    0.493230000   -0.493500000    </DIV>
<DIV>    N      0.058320000    0.475550000   -0.553220000    </DIV>
<DIV>    H      0.142080000    0.497130000   -0.455420000    </DIV>
<DIV>    H      0.065820000    0.440830000   -0.695370000    </DIV>
<DIV>    N     -0.177240000    0.464120000   -0.625370000    </DIV>
<DIV>    H     -0.268580000    0.477200000   -0.581240000    </DIV>
<DIV>    H     -0.169570000    0.429410000   -0.767470000    </DIV>
<DIV>    O      0.463600000   -0.043890000    0.555130000    </DIV>
<DIV>    O      0.676180000   -0.009900000    0.529510000    </DIV>
<DIV>    C      0.549490000   -0.001970000    0.458450000    </DIV>
<DIV>    N      0.351640000    0.045210000    0.173950000    </DIV>
<DIV>    H      0.337800000   -0.009980000    0.098730000    </DIV>
<DIV>    H      0.317190000    0.088270000    0.055990000    </DIV>
<DIV>    H      0.551850000    0.048920000    0.119150000    </DIV>
<DIV>    C      0.499980000    0.058530000    0.254810000    </DIV>
<DIV>    H      0.616920000    0.152610000    0.434850000    </DIV>
<DIV>    H      0.513740000    0.185840000    0.206620000    </DIV>
<DIV>    C      0.523500000    0.147600000    0.345010000    </DIV>
<DIV>    H      0.326790000    0.177670000    0.413310000    </DIV>
<DIV>    H      0.412360000    0.124580000    0.626920000    </DIV>
<DIV>    C      0.417650000    0.169790000    0.510300000    </DIV>
<DIV>    C      0.461390000    0.250030000    0.645100000    </DIV>
<DIV>    H      0.550340000    0.241340000    0.747570000    </DIV>
<DIV>    H      0.470870000    0.294590000    0.528260000    </DIV>
<DIV>    N      0.356090000    0.273940000    0.797270000    </DIV>
<DIV>    H      0.266500000    0.245270000    0.778340000    </DIV>
<DIV>    C      0.384690000    0.331760000    0.966840000    </DIV>
<DIV>    N      0.285130000    0.362190000    1.078710000    </DIV>
<DIV>    H      0.189970000    0.342050000    1.036490000    </DIV>
<DIV>    H      0.306350000    0.404930000    1.204040000    </DIV>
<DIV>    N      0.512780000    0.359050000    1.024210000    </DIV>
<DIV>    H      0.586910000    0.336560000    0.941400000    </DIV>
<DIV>    H      0.533710000    0.401790000    1.149600000    </DIV>
<DIV>K_POINTS automatic </DIV>
<DIV>  1 1 2   0 0 0 </DIV></DIV>
<DIV> </DIV>
<DIV>output</DIV>
<DIV>~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~</DIV>
<DIV>
<DIV>1st scf cycle 
<DIV>     total energy              =    -444.47770127 Ry</DIV>
<DIV>     total energy              =    -441.10569791 Ry</DIV>
<DIV>     total energy              =    -446.68602825 Ry</DIV>
<DIV>     total energy              =    -447.62548817 Ry</DIV>
<DIV>     total energy              =    -448.15453672 Ry</DIV>
<DIV>     total energy              =    -448.46833788 Ry</DIV>
<DIV>     total energy              =    -448.61287829 Ry</DIV>
<DIV>     total energy              =    -448.67285630 Ry</DIV>
<DIV>     total energy              =    -448.69114667 Ry</DIV>
<DIV>     total energy              =    -448.69770435 Ry</DIV>
<DIV>     total energy              =    -448.70135093 Ry</DIV>
<DIV>     total energy              =    -448.70226853 Ry</DIV>
<DIV>     total energy              =    -448.70285701 Ry</DIV>
<DIV>     total energy              =    -448.70298519 Ry</DIV>
<DIV>     total energy              =    -448.70286927 Ry</DIV>
<DIV>     total energy              =    -448.70303472 Ry</DIV>
<DIV>     total energy              =    -448.70305341 Ry</DIV>
<DIV>     total energy              =    -448.70306177 Ry</DIV>
<DIV>     total energy              =    -448.70306603 Ry</DIV>
<DIV>     total energy              =    -448.70306673 Ry</DIV>
<DIV>     total energy              =    -448.70306716 Ry</DIV>
<DIV>     total energy              =    -448.70306719 Ry</DIV>
<DIV>     total energy              =    -448.70306726 Ry</DIV>
<DIV>     total energy              =    -448.70306728 Ry</DIV>
<DIV>     total energy              =    -448.70306728 Ry</DIV>
<DIV>     total energy              =    -448.70306718 Ry</DIV>
<DIV>     total energy              =    -448.70306728 Ry</DIV>
<DIV>!    total energy              =    -448.70306728 Ry</DIV>
<DIV>2nd scf cycle </DIV>
<DIV>     The total energy is the sum of the following terms:</DIV>
<DIV>     total energy              =    1602.57672833 Ry</DIV>
<DIV>     total energy              =    -261.03039993 Ry</DIV>
<DIV>     total energy              =    -400.86591140 Ry</DIV>
<DIV>     total energy              =    -492.37764028 Ry</DIV>
<DIV>     total energy              =    -531.70339919 Ry</DIV>
<DIV>     total energy              =    -504.40776813 Ry</DIV>
<DIV>     total energy              =    -490.10899369 Ry</DIV>
<DIV>     total energy              =    -477.82852059 Ry</DIV>
<DIV>     total energy              =    -470.48422261 Ry</DIV>
<DIV>     total energy              =    -445.34876720 Ry</DIV>
<DIV>     total energy              =    -449.45349758 Ry</DIV>
<DIV>     total energy              =    -449.55291781 Ry</DIV>
<DIV>     total energy              =    -449.40196579 Ry</DIV>
<DIV>     total energy              =    -449.87915378 Ry</DIV>
<DIV>     total energy              =    -450.01682354 Ry</DIV>
<DIV>     total energy              =    -450.27164800 Ry</DIV>
<DIV>     total energy              =    -450.24541938 Ry</DIV>
<DIV>     total energy              =    -450.32092592 Ry</DIV>
<DIV>     total energy              =    -450.31314769 Ry</DIV>
<DIV>     total energy              =    -450.32636814 Ry</DIV>
<DIV>     total energy              =    -450.32457469 Ry</DIV>
<DIV>     total energy              =    -450.32850876 Ry</DIV>
<DIV>     total energy              =    -450.32931802 Ry</DIV>
<DIV>     total energy              =    -450.32968998 Ry</DIV>
<DIV>     total energy              =    -450.32981075 Ry</DIV>
<DIV>     total energy              =    -450.32987568 Ry</DIV>
<DIV>     total energy              =    -450.32988962 Ry</DIV>
<DIV>     total energy              =    -450.32990107 Ry</DIV>
<DIV>     total energy              =    -450.32990215 Ry</DIV>
<DIV>     total energy              =    -450.32990281 Ry</DIV>
<DIV>     total energy              =    -450.32990318 Ry</DIV>
<DIV>     total energy              =    -450.32990319 Ry</DIV>
<DIV>     total energy              =    -450.32990330 Ry</DIV>
<DIV>     total energy              =    -450.32990331 Ry</DIV>
<DIV>     total energy              =    -450.32990332 Ry</DIV>
<DIV>     total energy              =    -450.32990333 Ry</DIV>
<DIV>     total energy              =    -450.32990333 Ry</DIV>
<DIV>!    total energy              =    -450.32990333 Ry</DIV>
<DIV>3rd scf cycle </DIV>
<DIV>     The total energy is the sum of the following terms:</DIV>
<DIV>     total energy              =    1127.40025953 Ry</DIV>
<DIV>     total energy              =    -270.86466006 Ry</DIV>
<DIV>     total energy              =    -367.65634264 Ry</DIV>
<DIV>     total energy              =    -477.47919326 Ry</DIV>
<DIV>     total energy              =    -508.03847905 Ry</DIV>
<DIV>     total energy              =    -494.92529892 Ry</DIV>
<DIV>     total energy              =    -471.95028668 Ry</DIV>
<DIV>     total energy              =    -473.01270224 Ry</DIV>
<DIV>     total energy              =    -464.52895034 Ry</DIV>
<DIV>     total energy              =    -455.51329956 Ry</DIV>
<DIV>     total energy              =    -467.52561861 Ry</DIV>
<DIV>     total energy              =   -1360.44233044 Ry</DIV>
<DIV>     total energy              =   -1469.89042473 Ry</DIV>
<DIV>     total energy              =    -856.77211363 Ry</DIV>
<DIV>     total energy              =  -12023.72150849 Ry</DIV>
<DIV>     total energy              =  -17915.97548355 Ry</DIV>
<DIV>     total energy              =  -77606.82756320 Ry</DIV>
<DIV>     total energy              =  -42261.22295966 Ry</DIV>
<DIV>     total energy              = -836090.62830633 Ry</DIV>
<DIV>     total energy              = -115214.40657260 Ry</DIV>
<DIV>     total energy              = -732510.20012879 Ry</DIV>
<DIV>     total energy              =-7369029.88932775 Ry</DIV>
<DIV>     total energy              =  -54608.47648575 Ry</DIV>
<DIV>     total energy              =-1341934.04893132 Ry</DIV>
<DIV>     total energy              = -145574.48920004 Ry</DIV>
<DIV>     total energy              = -164885.26726807 Ry</DIV>
<DIV>     total energy              =  -97756.91241949 Ry</DIV>
<DIV>     total energy              = -867690.72077028 Ry</DIV>
<DIV>     total energy              = 1819916.49341458 Ry</DIV>
<DIV>     total energy              =  -67633.18909003 Ry</DIV>
<DIV>     total energy              = -402823.51572617 Ry</DIV>
<DIV>     total energy              =   49301.28423335 Ry</DIV>
<DIV>     total energy              = -349936.48164395 Ry</DIV>
<DIV>     total energy              =  -20753.07935822 Ry</DIV>
<DIV>     total energy              =    7160.61155428 Ry</DIV>
<DIV>     total energy              =   -3602.60999725 Ry</DIV>
<DIV>     total energy              =   -4118.80162131 Ry</DIV>
<DIV>     total energy              =   -6427.01693171 Ry</DIV>
<DIV>     total energy              =  -29417.47652887 Ry</DIV>
<DIV>     total energy              =   -6155.86857951 Ry</DIV>
<DIV>     total energy              =  -12862.43398660 Ry</DIV>
<DIV>     total energy              =  138138.85154563 Ry</DIV>
<DIV>     total energy              =  -90324.12371857 Ry</DIV>
<DIV>     total energy              =   -4282.21686040 Ry</DIV>
<DIV>     total energy              =-1262004.48729237 Ry</DIV>
<DIV>     total energy              =  -14841.42259369 Ry</DIV>
<DIV>     total energy              =   73967.33011889 Ry</DIV>
<DIV>     total energy              =  -57656.36027898 Ry</DIV>
<DIV>     total energy              = -150330.15459908 Ry</DIV>
<DIV>     total energy              = -316170.25157964 Ry</DIV>
<DIV>     total energy              = -143193.85853904 Ry</DIV>
<DIV>     total energy              =-1894060.44014357 Ry</DIV>
<DIV>     total energy              =  -25727.90739678 Ry</DIV>
<DIV>     total energy              = -812915.07913064 Ry</DIV>
<DIV>     total energy              =  -25767.03363674 Ry</DIV>
<DIV>     total energy              =   95108.46801647 Ry</DIV>
<DIV>     total energy              = -106636.42022006 Ry</DIV>
<DIV>     total energy              =  -35525.11547877 Ry</DIV>
<DIV>     total energy              =   11837.96910624 Ry</DIV>
<DIV>     total energy              =   13449.30600193 Ry</DIV>
<DIV>     total energy              =    5843.85495556 Ry</DIV>
<DIV>     total energy              =    2841.84456624 Ry</DIV>
<DIV>     total energy              =  -18383.84701528 Ry</DIV>
<DIV>     total energy              = -596888.03263347 Ry</DIV>
<DIV>     total energy              = -603820.52949019 Ry</DIV>
<DIV>     total energy              = -222463.38022556 Ry</DIV>
<DIV>     total energy              =  251594.42284418 Ry</DIV>
<DIV>     total energy              = -121114.52945457 Ry</DIV>
<DIV>     total energy              =  -63201.34503495 Ry</DIV>
<DIV>     total energy              =  -95968.85995367 Ry</DIV>
<DIV>     total energy              =  -16770.72230086 Ry</DIV>
<DIV>     total energy              =  -92607.36976327 Ry</DIV>
<DIV>     total energy              =  -41713.30243789 Ry</DIV>
<DIV>     total energy              =   -2430.23763788 Ry</DIV>
<DIV>     total energy              =  351737.36207456 Ry</DIV>
<DIV>     total energy              =  -20182.46222984 Ry</DIV>
<DIV>     total energy              =  -52071.64253800 Ry</DIV>
<DIV>     total energy              =  -20916.07774523 Ry</DIV>
<DIV>     total energy              =  -30413.01409531 Ry</DIV>
<DIV>     total energy              =  -86681.50736032 Ry</DIV>
<DIV>     total energy              =  -20422.65580019 Ry</DIV>
<DIV>     total energy              =   -2427.53225565 Ry</DIV>
<DIV>     total energy              =    8793.62932173 Ry</DIV>
<DIV>     total energy              =   -4555.10056547 Ry</DIV>
<DIV>     total energy              = -433193.61487450 Ry</DIV>
<DIV>     total energy              =   15908.91177033 Ry</DIV>
<DIV>     total energy              =    -323.44335608 Ry</DIV>
<DIV>     total energy              =     -50.87439070 Ry</DIV>
<DIV>     total energy              =    1521.22306377 Ry</DIV>
<DIV>     total energy              =    -805.61684931 Ry</DIV>
<DIV>     total energy              =    3930.25664776 Ry</DIV>
<DIV>     total energy              =    4182.32222081 Ry</DIV>
<DIV>     total energy              = -135325.40328477 Ry</DIV>
<DIV>     total energy              =   10717.98974645 Ry</DIV>
<DIV>     total energy              =    2370.20150636 Ry</DIV>
<DIV>     total energy              =  -56704.52411539 Ry</DIV>
<DIV>     total energy              =-4941737.50737528 Ry</DIV>
<DIV>     total energy              = -193679.01460175 Ry</DIV>
<DIV>     total energy              = -425612.89539264 Ry</DIV>
<DIV>     total energy              =  -64835.97370133 Ry</DIV>
<DIV>     total energy              =   -2951.17321221 Ry</DIV>
<DIV>     total energy              = -181731.79310192 Ry</DIV>
<DIV>     total energy              =-2193099.93202057 Ry</DIV>
<DIV>     total energy              =-1134382.06916727 Ry</DIV>
<DIV>     total energy              =    5793.49554942 Ry</DIV>
<DIV>     total energy              =  -46848.43531190 Ry</DIV>
<DIV>     total energy              =    1461.85543606 Ry</DIV>
<DIV>     total energy              = -510293.26994786 Ry</DIV>
<DIV>     total energy              =   -7975.78885604 Ry</DIV>
<DIV>     total energy              =   -8725.22622145 Ry</DIV>
<DIV>     total energy              =  -19644.28558532 Ry</DIV>
<DIV>     total energy              =   11940.18887031 Ry</DIV>
<DIV>     total energy              =    6457.06323516 Ry</DIV>
<DIV>     total energy              =    1103.92810436 Ry</DIV>
<DIV>     total energy              =    2893.50217431 Ry</DIV>
<DIV>     total energy              =   -4525.42441239 Ry</DIV>
<DIV>     total energy              =   -4955.24472070 Ry</DIV>
<DIV>     total energy              = -183165.02884820 Ry</DIV>
<DIV>     total energy              = -355423.61133821 Ry</DIV>
<DIV>     total energy              =  -12741.87489097 Ry</DIV>
<DIV>     total energy              =  -85989.04863948 Ry</DIV>
<DIV>     total energy              =   11631.49308038 Ry</DIV>
<DIV>     total energy              =   -4965.18670947 Ry</DIV>
<DIV>     total energy              =   18123.33143406 Ry</DIV>
<DIV>     total energy              =    2115.29844343 Ry</DIV>
<DIV>     total energy              =  -41960.94223872 Ry</DIV>
<DIV>     total energy              = -241604.19094563 Ry</DIV>
<DIV>     total energy              =   11312.34548313 Ry</DIV>
<DIV>     total energy              =    4463.25753562 Ry</DIV>
<DIV>     total energy              =     634.07472737 Ry</DIV>
<DIV>     total energy              =     402.16790639 Ry</DIV>
<DIV>     total energy              =    1245.68331418 Ry</DIV>
<DIV>     total energy              =  -14347.14028587 Ry</DIV>
<DIV>     total energy              = -334228.09543986 Ry</DIV>
<DIV>     total energy              =  -53650.11813230 Ry</DIV>
<DIV>     total energy              =-4650611.30012981 Ry</DIV>
<DIV>     total energy              =    3118.94652115 Ry</DIV>
<DIV>     total energy              =  -19304.27980651 Ry</DIV>
<DIV>     total energy              =    2136.07330390 Ry</DIV>
<DIV>     total energy              =  -38788.33233101 Ry</DIV>
<DIV>     total energy              = -497224.63738388 Ry</DIV>
<DIV>     total energy              =  -68120.90604511 Ry</DIV>
<DIV>     total energy              =  -36452.05101762 Ry</DIV>
<DIV>     total energy              =  -31879.77151480 Ry</DIV>
<DIV>     total energy              =    1376.55686795 Ry</DIV>
<DIV>     total energy              =    6489.53519978 Ry</DIV>
<DIV>     total energy              =  -23762.45836753 Ry</DIV>
<DIV>     total energy              =-3767201.60838266 Ry</DIV>
<DIV>     total energy              =  -11910.13119023 Ry</DIV>
<DIV>     total energy              =   12936.82646959 Ry</DIV>
<DIV>     total energy              =   10971.51494429 Ry</DIV>
<DIV>     total energy              = -137408.01395323 Ry</DIV>
<DIV>     total energy              =  -37638.68014813 Ry</DIV>
<DIV>     total energy              =    8082.49083028 Ry</DIV>
<DIV>     total energy              =  -33678.23218483 Ry</DIV>
<DIV>     total energy              =   -2791.18281730 Ry</DIV>
<DIV>     total energy              =   11727.74715037 Ry</DIV>
<DIV>     total energy              =    3326.05275710 Ry</DIV>
<DIV>     total energy              =    1921.35206389 Ry</DIV>
<DIV>     total energy              =    1041.10303674 Ry</DIV>
<DIV>     total energy              =     501.51144015 Ry</DIV>
<DIV>     total energy              =   -2333.32260021 Ry</DIV>
<DIV>     total energy              =  -60786.08221934 Ry</DIV>
<DIV>     total energy              =-1631407.70938908 Ry</DIV>
<DIV>     total energy              =  -13614.46974812 Ry</DIV>
<DIV>     total energy              =    -293.75121510 Ry</DIV>
<DIV>     total energy              =  -59627.79266936 Ry</DIV>
<DIV>     total energy              =   11315.85754467 Ry</DIV>
<DIV>     total energy              =     490.28959605 Ry</DIV>
<DIV>     total energy              =     -86.94797863 Ry</DIV>
<DIV>     total energy              =    -538.69704750 Ry</DIV>
<DIV>     total energy              =   -3968.51126309 Ry</DIV>
<DIV>     total energy              = 1359552.78652115 Ry</DIV>
<DIV>     total energy              = -453366.48247002 Ry</DIV>
<DIV>     total energy              =    5177.43771390 Ry</DIV>
<DIV>     total energy              =    2209.60726563 Ry</DIV>
<DIV>     total energy              = -309729.76688842 Ry</DIV>
<DIV>     total energy              =  -69675.74528908 Ry</DIV>
<DIV>     total energy              =-1247259.23403397 Ry</DIV>
<DIV>     total energy              =   68454.72012497 Ry</DIV>
<DIV>     total energy              = -114487.22745002 Ry</DIV>
<DIV>     total energy              =-1178059.11137572 Ry</DIV>
<DIV>     total energy              = -748529.99354209 Ry</DIV>
<DIV>     total energy              =   10155.10016359 Ry</DIV>
<DIV>     total energy              = -152305.47205160 Ry</DIV>
<DIV>     total energy              =  -83784.00019900 Ry</DIV>
<DIV>     total energy              = -207315.59322129 Ry</DIV>
<DIV>     total energy              =  -60296.11405693 Ry</DIV>
<DIV>     total energy              =  -18983.66628191 Ry</DIV>
<DIV>     total energy              =   10493.97850850 Ry</DIV>
<DIV>     total energy              =   -3663.05131031 Ry</DIV>
<DIV>     total energy              =  -25083.19846901 Ry</DIV>
<DIV>     total energy              =  -15574.04140223 Ry</DIV>
<DIV>     total energy              =     112.58007596 Ry</DIV>
<DIV>     total energy              =  -50125.83396695 Ry</DIV>
<DIV>     total energy              =     851.75937794 Ry</DIV>
<DIV>     total energy              =    3722.24654404 Ry</DIV>
<DIV>     total energy              = -214547.65101163 Ry</DIV>
<DIV>     total energy              =  505429.27447907 Ry</DIV>
<DIV>     total energy              =  -23301.06842649 Ry</DIV>
<HR style="HEIGHT: 1px; WIDTH: 210px" align=left color=#b5c4df SIZE=1>
</DIV></DIV>
<DIV><SPAN>
<DIV><SPAN 
style="FONT-SIZE: 10.5pt; FONT-FAMILY: Times New Roman; COLOR: #000000"><SPAN 
style="FONT-FAMILY: Times New Roman">Dr. Yin Li</SPAN> </SPAN></DIV>
<DIV><SPAN 
style="FONT-SIZE: 10.5pt; FONT-FAMILY: Times New Roman; COLOR: #000000">Research 
Associate</SPAN></DIV>
<DIV><SPAN 
style="FONT-SIZE: 10.5pt; FONT-FAMILY: Times New Roman; COLOR: #000000">Department 
of Biophysics,Medical School, University of Pecs,<BR>No.12 Szigeti Street, Pecs, 
H-7624, HUNGARY<BR>Phone: +36-72-535271/36271</DIV>
<DIV 
style="FONT-FAMILY: Times New Roman"></DIV></SPAN></SPAN></DIV></BODY></HTML>