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@ -1,5 +1,5 @@
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Program TDDFPT v.4.1 starts on 5Nov2009 at 17:32:51
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Program TDDFPT v.4.2CVS starts on 17Feb2010 at 16:57:53
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please acknowledge
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@ -10,40 +10,44 @@
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Parallel version (MPI), running on 1 processors
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----------------------------------------
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This is TDDFPT (Time Dependent Density Functional Perturbation Theory)
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Sub Version: BETA 1
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Please cite this project as:
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----------------------------------------
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Ultrasoft (Vanderbilt) Pseudopotentials
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file C.pz-rrkjus.UPF: wavefunction(s) 2S renormalized
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file H.pz-rrkjus.UPF: wavefunction(s) 1S renormalized
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Planes per process (thick) : nr3 =150 npp = 150 ncplane =32400
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Planes per process (smooth): nr3s= 96 npps= 96 ncplanes=14400
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Planes per process (thick) : nr3 =135 npp = 135 ncplane =26244
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Planes per process (smooth): nr3s= 90 npps= 90 ncplanes=11664
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Proc/ planes cols G planes cols G columns G
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Pool (dense grid) (smooth grid) (wavefct grid)
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1 150 24449 2386707 96 9769 604053 2449 75591
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1 135 20369 1815357 90 8121 459173 2029 57327
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negative rho (up, down): 0.867E-03 0.000E+00
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negative rho (up, down): 0.961E-03 0.000E+00
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Real space initialisation completed
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Real space implementation V.1 D190908
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Real space initialisation completed
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Lanczos linear response spectrum calculation
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Number of Lanczos iterations = 5
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Number of Lanczos iterations = 1500
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Gamma point algorithm
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Some files are missing, unable to restart current loop
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lr_wfcinit_spectrum: finished lr_solve_e
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Positions of atoms in internal coordinates
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C 0.33266272 0.37327177 0.29526971
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C 0.40434538 0.49738903 0.29526971
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C 0.47601914 0.45600890 0.29526971
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C 0.47601657 0.37325851 0.29526971
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C 0.40433636 0.33188713 0.29526971
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C 0.33266736 0.45602248 0.29526971
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H 0.40435736 0.56173614 0.29526971
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H 0.53174322 0.48817764 0.29526971
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H 0.53173926 0.34108941 0.29526971
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H 0.40433324 0.26754523 0.29526971
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H 0.27693677 0.34110960 0.29526971
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H 0.27695068 0.48820031 0.29526971
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Norm of initial Lanczos vectors= 3.785777564491472
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Some files are missing, unable to restart current loop
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Norm of initial Lanczos vectors= 3.847027682527719
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Starting Lanczos loop 1
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@ -52,21 +56,24 @@ H 0.27695068 0.48820031 0.29526971
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z1= 2 0.000000000000000E+00 0.000000000000000E+00
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z1= 3 0.000000000000000E+00 0.000000000000000E+00
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lr_apply_liouvillian: not applying interaction
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lr_calc_dens: Charge drift due to real space implementation = -0.11951E-02
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lr_apply_liouvillian: applying interaction: normal
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alpha(00000001)=0.000000000000000E+00
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beta (00000002)=0.198459303125471E+01
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gamma(00000002)=0.198459303125471E+01
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beta (00000002)=0.189136399320824E+01
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gamma(00000002)=0.189136399320824E+01
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lr_calc_dens: Charge drift due to real space implementation = -0.13363E-06
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lr_apply_liouvillian: applying interaction: normal
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lr_apply_liouvillian: not applying interaction
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Lanczos iteration: 2
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z1= 1 0.212113883676183E+01 0.000000000000000E+00
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z1= 2 0.133258354241202E-05 0.000000000000000E+00
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z1= 3 -.313216794993131E-07 0.000000000000000E+00
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z1= 1 0.217874397126933E+01 0.000000000000000E+00
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z1= 2 0.817366673117097E-03 0.000000000000000E+00
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z1= 3 -.353744149087203E-05 0.000000000000000E+00
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alpha(00000002)=0.000000000000000E+00
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beta (00000003)=0.970991820355014E+01
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gamma(00000003)=0.970991820355014E+01
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beta (00000003)=0.902929107756790E+01
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gamma(00000003)=0.902929107756790E+01
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lr_apply_liouvillian: not applying interaction
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lr_calc_dens: Charge drift due to real space implementation = -0.23246E-06
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lr_apply_liouvillian: applying interaction: normal
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Lanczos iteration: 3
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@ -74,19 +81,21 @@ H 0.27695068 0.48820031 0.29526971
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z1= 2 0.000000000000000E+00 0.000000000000000E+00
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z1= 3 0.000000000000000E+00 0.000000000000000E+00
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alpha(00000003)=0.000000000000000E+00
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beta (00000004)=0.156696683361378E+02
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gamma(00000004)=0.156696683361378E+02
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beta (00000004)=0.139818158074179E+02
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gamma(00000004)=0.139818158074179E+02
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lr_calc_dens: Charge drift due to real space implementation = -0.12997E-06
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lr_apply_liouvillian: applying interaction: normal
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lr_apply_liouvillian: not applying interaction
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Lanczos iteration: 4
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z1= 1 -.102432283784257E+01 0.000000000000000E+00
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z1= 2 -.869356986587686E-07 0.000000000000000E+00
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z1= 3 0.929821155432842E-07 0.000000000000000E+00
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z1= 1 -.109806547340024E+01 0.000000000000000E+00
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z1= 2 0.663592925053520E-03 0.000000000000000E+00
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z1= 3 0.430391597882454E-05 0.000000000000000E+00
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alpha(00000004)=0.000000000000000E+00
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beta (00000005)=0.145991730778256E+02
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gamma(00000005)=0.145991730778256E+02
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beta (00000005)=0.113982024647812E+02
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gamma(00000005)=0.113982024647812E+02
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lr_apply_liouvillian: not applying interaction
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lr_calc_dens: Charge drift due to real space implementation = 0.89601E-07
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lr_apply_liouvillian: applying interaction: normal
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Lanczos iteration: 5
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@ -94,154 +103,9 @@ H 0.27695068 0.48820031 0.29526971
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z1= 2 0.000000000000000E+00 0.000000000000000E+00
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z1= 3 0.000000000000000E+00 0.000000000000000E+00
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alpha(00000005)=0.000000000000000E+00
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beta (00000006)=0.178288283511017E+02
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gamma(00000006)=0.178288283511017E+02
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lr_apply_liouvillian: applying interaction: normal
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lr_apply_liouvillian: not applying interaction
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Norm of initial Lanczos vectors= 3.785713682488280
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Starting Lanczos loop 2
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Lanczos iteration: 1
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z1= 1 0.000000000000000E+00 0.000000000000000E+00
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z1= 2 0.000000000000000E+00 0.000000000000000E+00
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z1= 3 0.000000000000000E+00 0.000000000000000E+00
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lr_apply_liouvillian: not applying interaction
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lr_calc_dens: ****** response charge density does not sum to zero
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lr_calc_dens: ****** response charge density = 0.13451E-11
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lr_calc_dens: ****** response charge density, US part = 0.16354E-06
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lr_apply_liouvillian: applying interaction: normal
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alpha(00000001)=0.000000000000000E+00
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beta (00000002)=0.198467882972851E+01
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gamma(00000002)=0.198467882972851E+01
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beta (00000006)=0.153992333763305E+02
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gamma(00000006)=0.153992333763305E+02
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lr_calc_dens: Charge drift due to real space implementation = 0.13203E-06
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lr_apply_liouvillian: applying interaction: normal
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lr_apply_liouvillian: not applying interaction
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Lanczos iteration: 2
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z1= 1 0.133254839711413E-05 0.000000000000000E+00
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z1= 2 0.212112820302222E+01 0.000000000000000E+00
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z1= 3 -.481457007786242E-08 0.000000000000000E+00
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alpha(00000002)=0.000000000000000E+00
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beta (00000003)=0.970959896697227E+01
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gamma(00000003)=0.970959896697227E+01
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lr_apply_liouvillian: not applying interaction
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lr_apply_liouvillian: applying interaction: normal
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Lanczos iteration: 3
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z1= 1 0.000000000000000E+00 0.000000000000000E+00
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z1= 2 0.000000000000000E+00 0.000000000000000E+00
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z1= 3 0.000000000000000E+00 0.000000000000000E+00
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alpha(00000003)=0.000000000000000E+00
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beta (00000004)=0.156709587583597E+02
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gamma(00000004)=0.156709587583597E+02
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lr_apply_liouvillian: applying interaction: normal
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lr_apply_liouvillian: not applying interaction
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Lanczos iteration: 4
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z1= 1 -.868777928149631E-07 0.000000000000000E+00
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z1= 2 -.102419168938974E+01 0.000000000000000E+00
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z1= 3 -.452675658736491E-07 0.000000000000000E+00
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alpha(00000004)=0.000000000000000E+00
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beta (00000005)=0.146036866011740E+02
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gamma(00000005)=0.146036866011740E+02
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lr_apply_liouvillian: not applying interaction
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lr_apply_liouvillian: applying interaction: normal
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Lanczos iteration: 5
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z1= 1 0.000000000000000E+00 0.000000000000000E+00
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z1= 2 0.000000000000000E+00 0.000000000000000E+00
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z1= 3 0.000000000000000E+00 0.000000000000000E+00
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alpha(00000005)=0.000000000000000E+00
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beta (00000006)=0.178324999435497E+02
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gamma(00000006)=0.178324999435497E+02
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lr_apply_liouvillian: applying interaction: normal
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lr_apply_liouvillian: not applying interaction
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Norm of initial Lanczos vectors= 3.209384141604227
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Starting Lanczos loop 3
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Lanczos iteration: 1
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z1= 1 0.000000000000000E+00 0.000000000000000E+00
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z1= 2 0.000000000000000E+00 0.000000000000000E+00
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z1= 3 0.000000000000000E+00 0.000000000000000E+00
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lr_apply_liouvillian: not applying interaction
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lr_apply_liouvillian: applying interaction: normal
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alpha(00000001)=0.000000000000000E+00
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beta (00000002)=0.254341062551221E+01
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gamma(00000002)=0.254341062551221E+01
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lr_apply_liouvillian: applying interaction: normal
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lr_apply_liouvillian: not applying interaction
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Lanczos iteration: 2
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z1= 1 -.288292544302056E-07 0.000000000000000E+00
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z1= 2 -.443156718352665E-08 0.000000000000000E+00
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z1= 3 0.188957907373181E+01 0.000000000000000E+00
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alpha(00000002)=0.000000000000000E+00
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beta (00000003)=0.873108732860412E+01
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gamma(00000003)=0.873108732860412E+01
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lr_apply_liouvillian: not applying interaction
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lr_apply_liouvillian: applying interaction: normal
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Lanczos iteration: 3
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z1= 1 0.000000000000000E+00 0.000000000000000E+00
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z1= 2 0.000000000000000E+00 0.000000000000000E+00
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z1= 3 0.000000000000000E+00 0.000000000000000E+00
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alpha(00000003)=0.000000000000000E+00
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beta (00000004)=0.164135000354063E+02
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gamma(00000004)=0.164135000354063E+02
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lr_apply_liouvillian: applying interaction: normal
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lr_apply_liouvillian: not applying interaction
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Lanczos iteration: 4
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z1= 1 0.877421507648385E-07 0.000000000000000E+00
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z1= 2 -.447196753765764E-07 0.000000000000000E+00
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z1= 3 -.737724487437025E+00 0.000000000000000E+00
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alpha(00000004)=0.000000000000000E+00
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beta (00000005)=0.144698963415047E+02
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gamma(00000005)=0.144698963415047E+02
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lr_apply_liouvillian: not applying interaction
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lr_apply_liouvillian: applying interaction: normal
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Lanczos iteration: 5
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z1= 1 0.000000000000000E+00 0.000000000000000E+00
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z1= 2 0.000000000000000E+00 0.000000000000000E+00
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z1= 3 0.000000000000000E+00 0.000000000000000E+00
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alpha(00000005)=0.000000000000000E+00
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beta (00000006)=0.175820457796024E+02
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gamma(00000006)=0.175820457796024E+02
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lr_apply_liouvillian: applying interaction: normal
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lr_apply_liouvillian: not applying interaction
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End of Lanczos iterations
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Finished linear response calculation...
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lr_main : 12m 7.83s CPU time, 12m35.10s wall time
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lr_solve_e : 125.86s CPU
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one_step : 554.96s CPU ( 15 calls, 36.997 s avg)
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lr_apply : 548.13s CPU ( 36 calls, 15.226 s avg)
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lr_apply_int : 502.90s CPU ( 18 calls, 27.939 s avg)
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lr_apply_no : 45.23s CPU ( 18 calls, 2.513 s avg)
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lr_apply : 548.13s CPU ( 36 calls, 15.226 s avg)
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h_psi : 76.87s CPU ( 36 calls, 2.135 s avg)
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lr_calc_dens : 183.00s CPU ( 18 calls, 10.167 s avg)
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lr_addusdens : 141.72s CPU ( 18 calls, 7.874 s avg)
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lr_dv : 30.02s CPU ( 18 calls, 1.668 s avg)
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lr_newd : 210.37s CPU ( 18 calls, 11.687 s avg)
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lr_ortho : 2.44s CPU ( 36 calls, 0.068 s avg)
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interaction : 17.92s CPU ( 18 calls, 0.995 s avg)
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US routines
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s_psi : 19.09s CPU ( 185 calls, 0.103 s avg)
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lr_sm1_psi : 8.60s CPU ( 39 calls, 0.221 s avg)
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General routines
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calbec : 23.56s CPU ( 249 calls, 0.095 s avg)
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cft3s : 215.72s CPU ( 1739 calls, 0.124 s avg)
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interpolate : 31.69s CPU ( 37 calls, 0.856 s avg)
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davcio : 0.00s CPU ( 25 calls, 0.000 s avg)
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lr_dot : 0.28s CPU ( 36 calls, 0.008 s avg)
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Parallel routines
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