Note: ">>>" indicates INPUT from user >>> /users/faculty/phy/natalie/www-home/s05phy346/program/graphatom enter atomic symbol and atomic number C 6 exchange-correlation type -- LDA-PW(default) or GGA-PBE >>> LDA-PW Calculation for atomic number = 6 enter maximum principal quantum numbers for s,p,d,f,g 2 2 0 0 0 2 2 0 0 0 3 orbitals will be calculated Below are list the default occupations n l occupancy 1 0 2.0000000E+00 2 0 2.0000000E+00 2 1 6.0000000E+00 enter np l occ for all occupations for all revisions enter 0 0 0. to end 2 1 2 0 0 0 Corrected occupations are: n l occupancy 1 0 2.0000000E+00 2 0 2.0000000E+00 2 1 2.0000000E+00 nuclear charge = 6 electronic charge = 6.00000000000000000 net charge = 0.000000000000000000E+00 n range h = 20000 50.0000000000000000 0.250000000000000005E-02 1 1 0 2.00000000000000000 -25.0000000000000000 2 2 0 2.00000000000000000 -2.25000000000000000 3 2 1 2.00000000000000000 -0.250000000000000000 qcal electrons = 6.00000001322841481 6.00000000000000000 Perdew-Wang correlation Density convergence parameter set to at least 0.100000000000000008E-04 in potential 6 6.00000000000000000 20000 0.250000000000000005E-02 0.626192223586522455E-02 0.244357493147795840E-01 ecoul = 24.3091174917837272 etxc,eexc = 2.38139056554840822 -7.52232108568791347 v0, v0p = 15.2131015566668815 28.3799841791575780 z , l = 6 0 nodes at e=0 4 z , l = 6 1 nodes at e=0 3 results for loop = 1 n l occupancy energy 1 0 2.0000000E+00 -2.3080884E+01 2 0 2.0000000E+00 -2.4485948E+00 2 1 2.0000000E+00 -1.8701697E+00 qcal electrons = 5.99999999999998579 6.00000000000000000 density iter 1 1935.76875890021779 Machaccur = 0.222044604925031308E-15 qcal electrons = 5.99999999999990052 6.00000000000000000 results for loop ,delta = 1 1935.76875890021779 n l occupancy energy 1 0 2.0000000E+00 -2.3080884E+01 2 0 2.0000000E+00 -2.4485948E+00 2 1 2.0000000E+00 -1.8701697E+00 Total energies One-electron contribution: -54.7992968592052634 Coulomb contribution : 24.3091174917837272 Exch-correl contribution : -7.52232108568791347 Total : -76.7270237854405792 in potential 6 6.00000000000000000 20000 0.250000000000000005E-02 0.816730116903236457E-02 0.317680099444624109E-01 ecoul = 31.8994623171710359 etxc,eexc = 2.79470983878376389 -8.82091040138266003 v0, v0p = 18.0456292773555802 35.1016375850818463 z , l = 6 0 nodes at e=0 4 z , l = 6 1 nodes at e=0 2 results for loop = 2 n l occupancy energy 1 0 2.0000000E+00 -2.0681081E+01 2 0 2.0000000E+00 -1.4480942E+00 2 1 2.0000000E+00 -8.2632993E-01 qcal electrons = 5.99999999999993250 6.00000000000000000 density iter 2 691.189737538557438 in Anderson_Mix -- completed SVD with values 1.2183754E+03 qcal electrons = 6.00000000000004530 6.00000000000000000 results for loop ,delta = 2 691.189737538557438 n l occupancy energy 1 0 2.0000000E+00 -2.0681081E+01 2 0 2.0000000E+00 -1.4480942E+00 2 1 2.0000000E+00 -8.2632993E-01 Total energies One-electron contribution: -45.9110092334933739 Coulomb contribution : 31.8994623171710359 Exch-correl contribution : -8.82091040138266003 Total : -75.0157617118806428 in potential 6 6.00000000000000000 20000 0.250000000000000005E-02 0.922322423587158650E-02 0.358237889169734161E-01 ecoul = 35.4724274313519032 etxc,eexc = 2.99813078440749869 -9.46340651161605884 v0, v0p = 19.1424636366375260 38.4331549611607954 z , l = 6 0 nodes at e=0 3 z , l = 6 1 nodes at e=0 2 results for loop = 3 n l occupancy energy 1 0 2.0000000E+00 -1.9782701E+01 2 0 2.0000000E+00 -1.0055901E+00 2 1 2.0000000E+00 -4.0169509E-01 qcal electrons = 6.00000000000001066 6.00000000000000000 density iter 3 236.920053642793135 in Anderson_Mix -- completed SVD with values 1.4773737E+03 3.3791447E+01 qcal electrons = 5.99999999999994760 6.00000000000000000 results for loop ,delta = 3 236.920053642793135 n l occupancy energy 1 0 2.0000000E+00 -1.9782701E+01 2 0 2.0000000E+00 -1.0055901E+00 2 1 2.0000000E+00 -4.0169509E-01 Total energies One-electron contribution: -42.3799720274386473 Coulomb contribution : 35.4724274313519032 Exch-correl contribution : -9.46340651161605884 Total : -74.8542686743830643 in potential 6 6.00000000000000000 20000 0.250000000000000005E-02 0.936974235690841116E-02 0.363823930843448634E-01 ecoul = 34.6115799647506535 etxc,eexc = 2.95626279327604902 -9.33265226029035055 v0, v0p = 18.8596422361131246 39.0170571832250346 z , l = 6 0 nodes at e=0 3 z , l = 6 1 nodes at e=0 2 results for loop = 4 n l occupancy energy 1 0 2.0000000E+00 -2.0044159E+01 2 0 2.0000000E+00 -1.0815727E+00 2 1 2.0000000E+00 -4.7354935E-01 qcal electrons = 5.99999999999996358 6.00000000000000000 density iter 4 129.777341007668014 in Anderson_Mix -- completed SVD with values 1.5142725E+03 3.7159142E+01 3.9161082E+00 qcal electrons = 6.00009421273908128 6.00000000000000000 results for loop ,delta = 4 129.777341007668014 n l occupancy energy 1 0 2.0000000E+00 -2.0044159E+01 2 0 2.0000000E+00 -1.0815727E+00 2 1 2.0000000E+00 -4.7354935E-01 Total energies One-electron contribution: -43.1985617416200682 Coulomb contribution : 34.6115799647506535 Exch-correl contribution : -9.33265226029035055 Total : -74.8538789130946753 in potential 6 6.00000000000000000 20000 0.250000000000000005E-02 0.961448783526830907E-02 0.373216020169875318E-01 ecoul = 35.2996081805897006 etxc,eexc = 2.99739724077036396 -9.46309735229913151 v0, v0p = 19.0620530041666889 39.7494519623651144 z , l = 6 0 nodes at e=0 3 z , l = 6 1 nodes at e=0 1 results for loop = 5 n l occupancy energy 1 0 2.0000000E+00 -1.9884787E+01 2 0 2.0000000E+00 -9.9573153E-01 2 1 2.0000000E+00 -3.9276486E-01 qcal electrons = 5.99999999999995381 6.00000000000000000 density iter 5 12.6102749650985810 in Anderson_Mix -- completed SVD with values 1.5223686E+03 3.9698516E+01 3.9287798E+00 9.2880224E-03 qcal electrons = 5.99999999999986233 6.00000000000000000 results for loop ,delta = 5 12.6102749650985810 n l occupancy energy 1 0 2.0000000E+00 -1.9884787E+01 2 0 2.0000000E+00 -9.9573153E-01 2 1 2.0000000E+00 -3.9276486E-01 Total energies One-electron contribution: -42.5465671026678578 Coulomb contribution : 35.2996081805897006 Exch-correl contribution : -9.46309735229913151 Total : -74.8487780424871971 in potential 6 6.00000000000000000 20000 0.250000000000000005E-02 0.960831937392214383E-02 0.372978360339165857E-01 ecoul = 35.2809672710285156 etxc,eexc = 2.99622436500516454 -9.45936504844726400 v0, v0p = 19.0572690798459128 39.7347299796563078 z , l = 6 0 nodes at e=0 3 z , l = 6 1 nodes at e=0 1 results for loop = 6 n l occupancy energy 1 0 2.0000000E+00 -1.9888527E+01 2 0 2.0000000E+00 -9.9830091E-01 2 1 2.0000000E+00 -3.9517927E-01 qcal electrons = 5.99999999999999645 6.00000000000000000 density iter 6 7.08545945984178349 in Anderson_Mix -- completed SVD with values 1.5223783E+03 3.9706518E+01 3.9308302E+00 9.4835176E-03 2.1214026E-04 qcal electrons = 5.99999999999996358 6.00000000000000000 results for loop ,delta = 6 7.08545945984178349 n l occupancy energy 1 0 2.0000000E+00 -1.9888527E+01 2 0 2.0000000E+00 -9.9830091E-01 2 1 2.0000000E+00 -3.9517927E-01 Total energies One-electron contribution: -42.5640151320961166 Coulomb contribution : 35.2809672710285156 Exch-correl contribution : -9.45936504844726400 Total : -74.8487580381194704 in potential 6 6.00000000000000000 20000 0.250000000000000005E-02 0.960559788693920481E-02 0.372873252307928046E-01 ecoul = 35.2661793302951736 etxc,eexc = 2.99536643803392311 -9.45665105670747153 v0, v0p = 19.0530319048813688 39.7291513793736826 z , l = 6 0 nodes at e=0 3 z , l = 6 1 nodes at e=0 1 results for loop = 7 n l occupancy energy 1 0 2.0000000E+00 -1.9892032E+01 2 0 2.0000000E+00 -1.0000829E+00 2 1 2.0000000E+00 -3.9685248E-01 qcal electrons = 6.00000000000003109 6.00000000000000000 density iter 7 3.28106196370157832 in Anderson_Mix -- completed SVD with values 3.3155171E+02 1.6087685E+01 1.6249451E-02 3.8080483E-03 1.8379922E-07 qcal electrons = 6.00000000000004441 6.00000000000000000 results for loop ,delta = 7 3.28106196370157832 n l occupancy energy 1 0 2.0000000E+00 -1.9892032E+01 2 0 2.0000000E+00 -1.0000829E+00 2 1 2.0000000E+00 -3.9685248E-01 Total energies One-electron contribution: -42.5779354749411709 Coulomb contribution : 35.2661793302951736 Exch-correl contribution : -9.45665105670747153 Total : -74.8487483672024183 in potential 6 6.00000000000000000 20000 0.250000000000000005E-02 0.960314175960077371E-02 0.372778385978117591E-01 ecoul = 35.2531473195262990 etxc,eexc = 2.99460704770074715 -9.45424971723136132 v0, v0p = 19.0492635559527201 39.7241396809996985 z , l = 6 0 nodes at e=0 3 z , l = 6 1 nodes at e=0 1 results for loop = 8 n l occupancy energy 1 0 2.0000000E+00 -1.9895131E+01 2 0 2.0000000E+00 -1.0016486E+00 2 1 2.0000000E+00 -3.9832276E-01 qcal electrons = 5.99999999999993072 6.00000000000000000 density iter 8 0.790404621513882549E-01 in Anderson_Mix -- completed SVD with values 4.9301511E+01 5.5702045E+00 5.3611091E-03 5.3020266E-07 8.7719158E-09 qcal electrons = 5.99999999999997868 6.00000000000000000 results for loop ,delta = 8 0.790404621513882549E-01 n l occupancy energy 1 0 2.0000000E+00 -1.9895131E+01 2 0 2.0000000E+00 -1.0016486E+00 2 1 2.0000000E+00 -3.9832276E-01 Total energies One-electron contribution: -42.5902054576444513 Coulomb contribution : 35.2531473195262990 Exch-correl contribution : -9.45424971723136132 Total : -74.8487457294699965 in potential 6 6.00000000000000000 20000 0.250000000000000005E-02 0.960312841146951195E-02 0.372777867602456583E-01 ecoul = 35.2533859945445869 etxc,eexc = 2.99461740226930617 -9.45428350292621467 v0, v0p = 19.0492939770898175 39.7241213659852406 z , l = 6 0 nodes at e=0 3 z , l = 6 1 nodes at e=0 1 results for loop = 9 n l occupancy energy 1 0 2.0000000E+00 -1.9895088E+01 2 0 2.0000000E+00 -1.0016125E+00 2 1 2.0000000E+00 -3.9828853E-01 qcal electrons = 5.99999999999997868 6.00000000000000000 density iter 9 0.126596258743038956E-01 in Anderson_Mix -- completed SVD with values 1.0688134E+01 5.4818934E-03 9.0752965E-04 1.6706688E-07 1.0123832E-10 qcal electrons = 5.99999999999993427 6.00000000000000000 results for loop ,delta = 9 0.126596258743038956E-01 n l occupancy energy 1 0 2.0000000E+00 -1.9895088E+01 2 0 2.0000000E+00 -1.0016125E+00 2 1 2.0000000E+00 -3.9828853E-01 Total energies One-electron contribution: -42.5899771356669916 Coulomb contribution : 35.2533859945445869 Exch-correl contribution : -9.45428350292621467 Total : -74.8487457279422586 in potential 6 6.00000000000000000 20000 0.250000000000000005E-02 0.960308751084426593E-02 0.372776292576782534E-01 ecoul = 35.2533667555280488 etxc,eexc = 2.99461452709015274 -9.45427481284798255 v0, v0p = 19.0492720867531595 39.7240199113852697 z , l = 6 0 nodes at e=0 3 z , l = 6 1 nodes at e=0 1 results for loop = 10 n l occupancy energy 1 0 2.0000000E+00 -1.9895097E+01 2 0 2.0000000E+00 -1.0016121E+00 2 1 2.0000000E+00 -3.9828799E-01 qcal electrons = 5.99999999999996447 6.00000000000000000 density iter 10 0.627686250141887107E-02 in Anderson_Mix -- completed SVD with values 3.6127347E-02 9.6495871E-04 2.8210883E-07 1.0252191E-08 4.3518104E-11 qcal electrons = 6.00000000000003642 6.00000000000000000 results for loop ,delta = 10 0.627686250141887107E-02 n l occupancy energy 1 0 2.0000000E+00 -1.9895097E+01 2 0 2.0000000E+00 -1.0016121E+00 2 1 2.0000000E+00 -3.9828799E-01 Total energies One-electron contribution: -42.5899934998279193 Coulomb contribution : 35.2533667555280488 Exch-correl contribution : -9.45427481284798255 Total : -74.8487457282658255 in potential 6 6.00000000000000000 20000 0.250000000000000005E-02 0.960306765795119512E-02 0.372775528906721873E-01 ecoul = 35.2533575655808988 etxc,eexc = 2.99461319023777772 -9.45427076263005262 v0, v0p = 19.0492621533499857 39.7239675995284713 z , l = 6 0 nodes at e=0 3 z , l = 6 1 nodes at e=0 1 results for loop = 11 n l occupancy energy 1 0 2.0000000E+00 -1.9895101E+01 2 0 2.0000000E+00 -1.0016120E+00 2 1 2.0000000E+00 -3.9828783E-01 qcal electrons = 5.99999999999997513 6.00000000000000000 density iter 11 0.310846073770381336E-02 in Anderson_Mix -- completed SVD with values 1.6927127E-02 2.8602584E-07 1.9568725E-08 9.0058482E-09 9.7338381E-12 qcal electrons = 6.00000000000032863 6.00000000000000000 results for loop ,delta = 11 0.310846073770381336E-02 n l occupancy energy 1 0 2.0000000E+00 -1.9895101E+01 2 0 2.0000000E+00 -1.0016120E+00 2 1 2.0000000E+00 -3.9828783E-01 Total energies One-electron contribution: -42.5900013527872119 Coulomb contribution : 35.2533575655808988 Exch-correl contribution : -9.45427076263005262 Total : -74.8487457281303392 in potential 6 6.00000000000000000 20000 0.250000000000000005E-02 0.960305485377220894E-02 0.372775035832926399E-01 ecoul = 35.2533523965149271 etxc,eexc = 2.99461231127040461 -9.45426812757136581 v0, v0p = 19.0492551097203346 39.7239358104527014 z , l = 6 0 nodes at e=0 3 z , l = 6 1 nodes at e=0 1 results for loop = 12 n l occupancy energy 1 0 2.0000000E+00 -1.9895104E+01 2 0 2.0000000E+00 -1.0016117E+00 2 1 2.0000000E+00 -3.9828744E-01 qcal electrons = 5.99999999999995470 6.00000000000000000 density iter 12 0.113593030065302098E-02 in Anderson_Mix -- completed SVD with values 7.4056683E-03 1.8989919E-07 9.3303876E-09 4.7663915E-11 1.0219428E-11 qcal electrons = 5.99999999999991118 6.00000000000000000 results for loop ,delta = 12 0.113593030065302098E-02 n l occupancy energy 1 0 2.0000000E+00 -1.9895104E+01 2 0 2.0000000E+00 -1.0016117E+00 2 1 2.0000000E+00 -3.9828744E-01 Total energies One-electron contribution: -42.5900056427919012 Coulomb contribution : 35.2533523965149271 Exch-correl contribution : -9.45426812757136581 Total : -74.8487457280364197 in potential 6 6.00000000000000000 20000 0.250000000000000005E-02 0.960305287840537009E-02 0.372774960492127869E-01 ecoul = 35.2533515001650741 etxc,eexc = 2.99461221996134874 -9.45426784251007213 v0, v0p = 19.0492546303581172 39.7239282460410266 z , l = 6 0 nodes at e=0 3 z , l = 6 1 nodes at e=0 1 results for loop = 13 n l occupancy energy 1 0 2.0000000E+00 -1.9895104E+01 2 0 2.0000000E+00 -1.0016118E+00 2 1 2.0000000E+00 -3.9828752E-01 qcal electrons = 5.99999999999987743 6.00000000000000000 density iter 13 0.558102894538312772E-03 in Anderson_Mix -- completed SVD with values 3.2480176E-06 2.8202650E-08 3.7181610E-10 3.5872178E-11 3.9147483E-13 qcal electrons = 6.00000000000011902 6.00000000000000000 results for loop ,delta = 13 0.558102894538312772E-03 n l occupancy energy 1 0 2.0000000E+00 -1.9895104E+01 2 0 2.0000000E+00 -1.0016118E+00 2 1 2.0000000E+00 -3.9828752E-01 Total energies One-electron contribution: -42.5900064477230273 Coulomb contribution : 35.2533515001650741 Exch-correl contribution : -9.45426784251007213 Total : -74.8487457279267545 in potential 6 6.00000000000000000 20000 0.250000000000000005E-02 0.960305094042178918E-02 0.372774886669059100E-01 ecoul = 35.2533503630438219 etxc,eexc = 2.99461212465560012 -9.45426754036359718 v0, v0p = 19.0492542411232932 39.7239204917285065 z , l = 6 0 nodes at e=0 3 z , l = 6 1 nodes at e=0 1 results for loop = 14 n l occupancy energy 1 0 2.0000000E+00 -1.9895104E+01 2 0 2.0000000E+00 -1.0016119E+00 2 1 2.0000000E+00 -3.9828766E-01 qcal electrons = 5.99999999999995115 6.00000000000000000 density iter 14 0.286273185950949424E-04 in Anderson_Mix -- completed SVD with values 3.4992125E-08 4.8064198E-10 5.1774164E-11 5.5118012E-12 3.6297945E-13 qcal electrons = 5.99999999999989964 6.00000000000000000 results for loop ,delta = 14 0.286273185950949424E-04 n l occupancy energy 1 0 2.0000000E+00 -1.9895104E+01 2 0 2.0000000E+00 -1.0016119E+00 2 1 2.0000000E+00 -3.9828766E-01 Total energies One-electron contribution: -42.5900074897569993 Coulomb contribution : 35.2533503630438219 Exch-correl contribution : -9.45426754036359718 Total : -74.8487457281452180 in potential 6 6.00000000000000000 20000 0.250000000000000005E-02 0.960305097740574674E-02 0.372774888069326640E-01 ecoul = 35.2533503890477888 etxc,eexc = 2.99461212652761688 -9.45426754586980422 v0, v0p = 19.0492542633778861 39.7239206722010252 z , l = 6 0 nodes at e=0 3 z , l = 6 1 nodes at e=0 1 results for loop = 15 n l occupancy energy 1 0 2.0000000E+00 -1.9895104E+01 2 0 2.0000000E+00 -1.0016119E+00 2 1 2.0000000E+00 -3.9828766E-01 qcal electrons = 5.99999999999999822 6.00000000000000000 density iter 15 0.497293504595227280E-05 in Anderson_Mix -- completed SVD with values 9.2614174E-09 4.7819499E-10 2.0142943E-11 4.4983718E-12 8.2190630E-14 qcal electrons = 6.00000000000004263 6.00000000000000000 results for loop ,delta = 15 0.497293504595227280E-05 n l occupancy energy 1 0 2.0000000E+00 -1.9895104E+01 2 0 2.0000000E+00 -1.0016119E+00 2 1 2.0000000E+00 -3.9828766E-01 Total energies One-electron contribution: -42.5900074655566740 Coulomb contribution : 35.2533503890477888 Exch-correl contribution : -9.45426754586980422 Total : -74.8487457280768496 in potential 6 6.00000000000000000 20000 0.250000000000000005E-02 0.960305098256681103E-02 0.372774888261970666E-01 ecoul = 35.2533503935356123 etxc,eexc = 2.99461212683315292 -9.45426754681992598 v0, v0p = 19.0492542649412648 39.7239207077848846 z , l = 6 0 nodes at e=0 3 z , l = 6 1 nodes at e=0 1 results for loop = 16 n l occupancy energy 1 0 2.0000000E+00 -1.9895104E+01 2 0 2.0000000E+00 -1.0016119E+00 2 1 2.0000000E+00 -3.9828766E-01 qcal electrons = 6.00000000000001332 6.00000000000000000 density iter 16 0.275098582010456349E-05 in Anderson_Mix -- completed SVD with values 3.5735608E-09 1.8849065E-10 4.8137491E-12 8.3749960E-14 1.9180327E-15 qcal electrons = 5.99999999999997335 6.00000000000000000 results for loop ,delta = 16 0.275098582010456349E-05 n l occupancy energy 1 0 2.0000000E+00 -1.9895104E+01 2 0 2.0000000E+00 -1.0016119E+00 2 1 2.0000000E+00 -3.9828766E-01 Total energies One-electron contribution: -42.5900074608289501 Coulomb contribution : 35.2533503935356123 Exch-correl contribution : -9.45426754681992598 Total : -74.8487457275314227 in potential 6 6.00000000000000000 20000 0.250000000000000005E-02 0.960305098223808787E-02 0.372774888247510636E-01 ecoul = 35.2533503922960563 etxc,eexc = 2.99461212674876487 -9.45426754655512980 v0, v0p = 19.0492542642627036 39.7239207137359216 z , l = 6 0 nodes at e=0 3 z , l = 6 1 nodes at e=0 1 results for loop = 17 n l occupancy energy 1 0 2.0000000E+00 -1.9895104E+01 2 0 2.0000000E+00 -1.0016119E+00 2 1 2.0000000E+00 -3.9828766E-01 qcal electrons = 5.99999999999998046 6.00000000000000000 density iter 17 0.133057480153602636E-05 in Anderson_Mix -- completed SVD with values 2.1621924E-10 5.4707902E-12 1.2828448E-13 2.5968602E-15 8.9835257E-17 qcal electrons = 5.99999999999998845 6.00000000000000000 results for loop ,delta = 17 0.133057480153602636E-05 n l occupancy energy 1 0 2.0000000E+00 -1.9895104E+01 2 0 2.0000000E+00 -1.0016119E+00 2 1 2.0000000E+00 -3.9828766E-01 Total energies One-electron contribution: -42.5900074626650067 Coulomb contribution : 35.2533503922960563 Exch-correl contribution : -9.45426754655512980 Total : -74.8487457282122932 in potential 6 6.00000000000000000 20000 0.250000000000000005E-02 0.960305098229487751E-02 0.372774888247197622E-01 ecoul = 35.2533503939233839 etxc,eexc = 2.99461212679014910 -9.45426754669419012 v0, v0p = 19.0492542641141682 39.7239207232632339 z , l = 6 0 nodes at e=0 3 z , l = 6 1 nodes at e=0 1 results for loop = 18 n l occupancy energy 1 0 2.0000000E+00 -1.9895104E+01 2 0 2.0000000E+00 -1.0016119E+00 2 1 2.0000000E+00 -3.9828766E-01 qcal electrons = 5.99999999999991385 6.00000000000000000 density iter 18 0.156049026828423221E-06 in Anderson_Mix -- completed SVD with values 1.0640022E-10 4.4670552E-13 3.3311767E-15 3.0890432E-16 4.5183349E-18 qcal electrons = 6.00000000000003020 6.00000000000000000 results for loop ,delta = 18 0.156049026828423221E-06 n l occupancy energy 1 0 2.0000000E+00 -1.9895104E+01 2 0 2.0000000E+00 -1.0016119E+00 2 1 2.0000000E+00 -3.9828766E-01 Total energies One-electron contribution: -42.5900074608417469 Coulomb contribution : 35.2533503939233839 Exch-correl contribution : -9.45426754669419012 Total : -74.8487457279749862 in potential 6 6.00000000000000000 20000 0.250000000000000005E-02 0.960305098245611138E-02 0.372774888253326331E-01 ecoul = 35.2533503942578506 etxc,eexc = 2.99461212680935507 -9.45426754675422565 v0, v0p = 19.0492542642143086 39.7239207239286571 z , l = 6 0 nodes at e=0 3 z , l = 6 1 nodes at e=0 1 results for loop = 19 n l occupancy energy 1 0 2.0000000E+00 -1.9895104E+01 2 0 2.0000000E+00 -1.0016119E+00 2 1 2.0000000E+00 -3.9828766E-01 qcal electrons = 5.99999999999995381 6.00000000000000000 density iter 19 0.798743230518571684E-07 in Anderson_Mix -- completed SVD with values 4.7080751E-13 3.6186782E-15 3.1294610E-16 6.1363364E-17 1.8733259E-18 qcal electrons = 5.99999999999995826 6.00000000000000000 results for loop ,delta = 19 0.798743230518571684E-07 n l occupancy energy 1 0 2.0000000E+00 -1.9895104E+01 2 0 2.0000000E+00 -1.0016119E+00 2 1 2.0000000E+00 -3.9828766E-01 Total energies One-electron contribution: -42.5900074607229300 Coulomb contribution : 35.2533503942578506 Exch-correl contribution : -9.45426754675422565 Total : -74.8487457281714228 in potential 6 6.00000000000000000 20000 0.250000000000000005E-02 0.960305098261806517E-02 0.372774888259418333E-01 ecoul = 35.2533503942998721 etxc,eexc = 2.99461212681325684 -9.45426754676607572 v0, v0p = 19.0492542642260254 39.7239207248607684 z , l = 6 0 nodes at e=0 3 z , l = 6 1 nodes at e=0 1 results for loop = 20 n l occupancy energy 1 0 2.0000000E+00 -1.9895104E+01 2 0 2.0000000E+00 -1.0016119E+00 2 1 2.0000000E+00 -3.9828766E-01 qcal electrons = 5.99999999999996536 6.00000000000000000 density iter 20 0.962757918980268230E-07 in Anderson_Mix -- completed SVD with values 4.0503146E-15 3.7217695E-16 1.8455001E-16 2.2563604E-18 5.2121879E-20 qcal electrons = 5.99999999999992362 6.00000000000000000 results for loop ,delta = 20 0.962757918980268230E-07 n l occupancy energy 1 0 2.0000000E+00 -1.9895104E+01 2 0 2.0000000E+00 -1.0016119E+00 2 1 2.0000000E+00 -3.9828766E-01 Total energies One-electron contribution: -42.5900074603359400 Coulomb contribution : 35.2533503942998721 Exch-correl contribution : -9.45426754676607572 Total : -74.8487457278225605 dfatom converged in 20 iterations for nz = 6 delta(density) = 0.962757918980268230E-07 results for loop = 20 n l occupancy energy 1 0 2.0000000E+00 -1.9895104E+01 2 0 2.0000000E+00 -1.0016119E+00 2 1 2.0000000E+00 -3.9828766E-01 Total energies One-electron contribution: -42.5900074603359400 Coulomb contribution : 35.2533503942998721 Exch-correl contribution : -9.45426754676607572 Total : -74.8487457278225605