Program XSPECTRA v.4.3.2 starts on 17Oct2011 at 16: 8:58 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors bef Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 577 577 221 10443 10443 2373 af k-points : nkstot= 64 -------------- Crystal Structure ------------ celldm(1:6) 6.74025600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 direct lattice vectors 1.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.00000000 reciprocal lattice vectors 1.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.00000000 nks= 64 nkstot= 64 ----k-point list [units 2*pi/celldm(1)], weight--------- 1 0.12500000 0.12500000 0.12500000 0.03125000 2 0.12500000 0.12500000 0.37500000 0.03125000 3 0.12500000 0.12500000 0.62500000 0.03125000 4 0.12500000 0.12500000 0.87500000 0.03125000 5 0.12500000 0.37500000 0.12500000 0.03125000 6 0.12500000 0.37500000 0.37500000 0.03125000 7 0.12500000 0.37500000 0.62500000 0.03125000 8 0.12500000 0.37500000 0.87500000 0.03125000 9 0.12500000 0.62500000 0.12500000 0.03125000 10 0.12500000 0.62500000 0.37500000 0.03125000 11 0.12500000 0.62500000 0.62500000 0.03125000 12 0.12500000 0.62500000 0.87500000 0.03125000 13 0.12500000 0.87500000 0.12500000 0.03125000 14 0.12500000 0.87500000 0.37500000 0.03125000 15 0.12500000 0.87500000 0.62500000 0.03125000 16 0.12500000 0.87500000 0.87500000 0.03125000 17 0.37500000 0.12500000 0.12500000 0.03125000 18 0.37500000 0.12500000 0.37500000 0.03125000 19 0.37500000 0.12500000 0.62500000 0.03125000 20 0.37500000 0.12500000 0.87500000 0.03125000 21 0.37500000 0.37500000 0.12500000 0.03125000 22 0.37500000 0.37500000 0.37500000 0.03125000 23 0.37500000 0.37500000 0.62500000 0.03125000 24 0.37500000 0.37500000 0.87500000 0.03125000 25 0.37500000 0.62500000 0.12500000 0.03125000 26 0.37500000 0.62500000 0.37500000 0.03125000 27 0.37500000 0.62500000 0.62500000 0.03125000 28 0.37500000 0.62500000 0.87500000 0.03125000 29 0.37500000 0.87500000 0.12500000 0.03125000 30 0.37500000 0.87500000 0.37500000 0.03125000 31 0.37500000 0.87500000 0.62500000 0.03125000 32 0.37500000 0.87500000 0.87500000 0.03125000 33 0.62500000 0.12500000 0.12500000 0.03125000 34 0.62500000 0.12500000 0.37500000 0.03125000 35 0.62500000 0.12500000 0.62500000 0.03125000 36 0.62500000 0.12500000 0.87500000 0.03125000 37 0.62500000 0.37500000 0.12500000 0.03125000 38 0.62500000 0.37500000 0.37500000 0.03125000 39 0.62500000 0.37500000 0.62500000 0.03125000 40 0.62500000 0.37500000 0.87500000 0.03125000 41 0.62500000 0.62500000 0.12500000 0.03125000 42 0.62500000 0.62500000 0.37500000 0.03125000 43 0.62500000 0.62500000 0.62500000 0.03125000 44 0.62500000 0.62500000 0.87500000 0.03125000 45 0.62500000 0.87500000 0.12500000 0.03125000 46 0.62500000 0.87500000 0.37500000 0.03125000 47 0.62500000 0.87500000 0.62500000 0.03125000 48 0.62500000 0.87500000 0.87500000 0.03125000 49 0.87500000 0.12500000 0.12500000 0.03125000 50 0.87500000 0.12500000 0.37500000 0.03125000 51 0.87500000 0.12500000 0.62500000 0.03125000 52 0.87500000 0.12500000 0.87500000 0.03125000 53 0.87500000 0.37500000 0.12500000 0.03125000 54 0.87500000 0.37500000 0.37500000 0.03125000 55 0.87500000 0.37500000 0.62500000 0.03125000 56 0.87500000 0.37500000 0.87500000 0.03125000 57 0.87500000 0.62500000 0.12500000 0.03125000 58 0.87500000 0.62500000 0.37500000 0.03125000 59 0.87500000 0.62500000 0.62500000 0.03125000 60 0.87500000 0.62500000 0.87500000 0.03125000 61 0.87500000 0.87500000 0.12500000 0.03125000 62 0.87500000 0.87500000 0.37500000 0.03125000 63 0.87500000 0.87500000 0.62500000 0.03125000 64 0.87500000 0.87500000 0.87500000 0.03125000 ------------------------------------------------- --- Polarisation and k vector [cartesian coordinates]---- xepsilon(:)= 1.00000000 0.00000000 0.00000000 xkvec(:)= 1.00000000 0.00000000 0.00000000 xmesh= 1073 warning, r_paw( 0 ) set to 1.50000000000000 warning, r_paw( 0 ) set to 1.50000000000000 ========================================================== >> Fermi level from input (Ryd)= 0.94036945 Calculation dipole matrix element There are 2 projectors/channel for angular moment 1 and atom type 1 ---------------------------------------------------------------- dipole radial matrix element proj. ( 1)= 0.17559281 dipole radial matrix element proj. ( 2)= 0.19057891 ---------------------------------------------------------------- Starting k-point : 1 total cpu time spent up to now is 0.53 secs norm initial vector= 0.128821858998127 Starting lanczos Estimated error at iter 50 is 1.00133160938976 Estimated error at iter 100 is 0.104655824034051 CONVERGED at iter 150 with error= 7.586114844654690E-003 Starting k-point : 2 total cpu time spent up to now is 0.67 secs norm initial vector= 0.128821734502524 Starting lanczos Estimated error at iter 50 is 1.00136479602999 Estimated error at iter 100 is 0.133961775778479 Estimated error at iter 150 is 6.032826147698893E-002 CONVERGED at iter 200 with error= 6.044701871380575E-003 Starting k-point : 3 total cpu time spent up to now is 0.84 secs norm initial vector= 0.128821734502524 Starting lanczos Estimated error at iter 50 is 1.00136479602999 Estimated error at iter 100 is 0.133961775778479 Estimated error at iter 150 is 6.032870640529779E-002 CONVERGED at iter 200 with error= 6.045752935975413E-003 Starting k-point : 4 total cpu time spent up to now is 1.03 secs norm initial vector= 0.128821858998127 Starting lanczos Estimated error at iter 50 is 1.00133160938976 Estimated error at iter 100 is 0.104655824034042 CONVERGED at iter 150 with error= 7.586202298960154E-003 Starting k-point : 5 total cpu time spent up to now is 1.19 secs norm initial vector= 0.128821734502524 Starting lanczos Estimated error at iter 50 is 1.00136479602999 Estimated error at iter 100 is 0.133961775778478 Estimated error at iter 150 is 6.032856877181492E-002 CONVERGED at iter 200 with error= 6.048781769609078E-003 Starting k-point : 6 total cpu time spent up to now is 1.37 secs norm initial vector= 0.128821431685829 Starting lanczos Estimated error at iter 50 is 1.00133511810431 Estimated error at iter 100 is 0.200084392235334 Estimated error at iter 150 is 1.112181602055197E-002 CONVERGED at iter 200 with error= 8.464556020369034E-004 Starting k-point : 7 total cpu time spent up to now is 1.55 secs norm initial vector= 0.128821431685829 Starting lanczos Estimated error at iter 50 is 1.00133511810431 Estimated error at iter 100 is 0.200084392235335 Estimated error at iter 150 is 1.112415930284368E-002 CONVERGED at iter 200 with error= 8.458004437678606E-004 Starting k-point : 8 total cpu time spent up to now is 1.73 secs norm initial vector= 0.128821734502524 Starting lanczos Estimated error at iter 50 is 1.00136479602999 Estimated error at iter 100 is 0.133961775778478 Estimated error at iter 150 is 6.032883091179065E-002 CONVERGED at iter 200 with error= 6.048043931157051E-003 Starting k-point : 9 total cpu time spent up to now is 1.90 secs norm initial vector= 0.128821734502524 Starting lanczos Estimated error at iter 50 is 1.00136479602999 Estimated error at iter 100 is 0.133961775778480 Estimated error at iter 150 is 6.032831597600088E-002 CONVERGED at iter 200 with error= 6.044729517873704E-003 Starting k-point : 10 total cpu time spent up to now is 2.09 secs norm initial vector= 0.128821431685829 Starting lanczos Estimated error at iter 50 is 1.00133511810431 Estimated error at iter 100 is 0.200084392235335 Estimated error at iter 150 is 1.110733248520016E-002 CONVERGED at iter 200 with error= 8.525022764020950E-004 Starting k-point : 11 total cpu time spent up to now is 2.27 secs norm initial vector= 0.128821431685829 Starting lanczos Estimated error at iter 50 is 1.00133511810431 Estimated error at iter 100 is 0.200084392235336 Estimated error at iter 150 is 1.111968683024825E-002 CONVERGED at iter 200 with error= 8.470463479706986E-004 Starting k-point : 12 total cpu time spent up to now is 2.44 secs norm initial vector= 0.128821734502524 Starting lanczos Estimated error at iter 50 is 1.00136479602999 Estimated error at iter 100 is 0.133961775778479 Estimated error at iter 150 is 6.032607384009620E-002 CONVERGED at iter 200 with error= 6.038745118714640E-003 Starting k-point : 13 total cpu time spent up to now is 2.62 secs norm initial vector= 0.128821858998127 Starting lanczos Estimated error at iter 50 is 1.00133160938976 Estimated error at iter 100 is 0.104655824034043 CONVERGED at iter 150 with error= 7.586145410674770E-003 Starting k-point : 14 total cpu time spent up to now is 2.76 secs norm initial vector= 0.128821734502524 Starting lanczos Estimated error at iter 50 is 1.00136479602999 Estimated error at iter 100 is 0.133961775778478 Estimated error at iter 150 is 6.032888038710880E-002 CONVERGED at iter 200 with error= 6.046182182959964E-003 Starting k-point : 15 total cpu time spent up to now is 2.94 secs norm initial vector= 0.128821734502524 Starting lanczos Estimated error at iter 50 is 1.00136479602999 Estimated error at iter 100 is 0.133961775778478 Estimated error at iter 150 is 6.032871929697235E-002 CONVERGED at iter 200 with error= 6.045714379940752E-003 Starting k-point : 16 total cpu time spent up to now is 3.11 secs norm initial vector= 0.128821858998127 Starting lanczos Estimated error at iter 50 is 1.00133160938976 Estimated error at iter 100 is 0.104655824034044 CONVERGED at iter 150 with error= 7.586142369466053E-003 Starting k-point : 17 total cpu time spent up to now is 3.25 secs norm initial vector= 0.128821388110519 Starting lanczos Estimated error at iter 50 is 1.00137353538845 Estimated error at iter 100 is 0.224112684182997 Estimated error at iter 150 is 2.987674632746537E-002 CONVERGED at iter 200 with error= 1.488850768386276E-003 Starting k-point : 18 total cpu time spent up to now is 3.43 secs norm initial vector= 0.128821078134308 Starting lanczos Estimated error at iter 50 is 1.00137885708439 Estimated error at iter 100 is 0.144881032092617 Estimated error at iter 150 is 3.146497630965162E-002 CONVERGED at iter 200 with error= 7.410976793115326E-003 Starting k-point : 19 total cpu time spent up to now is 3.97 secs norm initial vector= 0.128821078134308 Starting lanczos Estimated error at iter 50 is 1.00137885708439 Estimated error at iter 100 is 0.144881032092618 Estimated error at iter 150 is 3.146502519609642E-002 CONVERGED at iter 200 with error= 7.412507174409799E-003 Starting k-point : 20 total cpu time spent up to now is 4.21 secs norm initial vector= 0.128821388110519 Starting lanczos Estimated error at iter 50 is 1.00137353538845 Estimated error at iter 100 is 0.224112684182997 Estimated error at iter 150 is 3.000993594141175E-002 CONVERGED at iter 200 with error= 3.164396153223258E-004 Starting k-point : 21 total cpu time spent up to now is 4.43 secs norm initial vector= 0.128821078134308 Starting lanczos Estimated error at iter 50 is 1.00137885708439 Estimated error at iter 100 is 0.144881032092618 Estimated error at iter 150 is 3.146499335863338E-002 CONVERGED at iter 200 with error= 7.417386536590665E-003 Starting k-point : 22 total cpu time spent up to now is 4.63 secs norm initial vector= 0.128821419192980 Starting lanczos Estimated error at iter 50 is 1.00140151776704 Estimated error at iter 100 is 0.127025347445292 CONVERGED at iter 150 with error= 9.695535195067490E-003 Starting k-point : 23 total cpu time spent up to now is 4.78 secs norm initial vector= 0.128821419192980 Starting lanczos Estimated error at iter 50 is 1.00140151776704 Estimated error at iter 100 is 0.127025347445294 CONVERGED at iter 150 with error= 9.695554303896707E-003 Starting k-point : 24 total cpu time spent up to now is 4.94 secs norm initial vector= 0.128821078134308 Starting lanczos Estimated error at iter 50 is 1.00137885708439 Estimated error at iter 100 is 0.144881032092617 Estimated error at iter 150 is 3.146548825413474E-002 CONVERGED at iter 200 with error= 7.417384897714338E-003 Starting k-point : 25 total cpu time spent up to now is 5.14 secs norm initial vector= 0.128821078134308 Starting lanczos Estimated error at iter 50 is 1.00137885708439 Estimated error at iter 100 is 0.144881032092617 Estimated error at iter 150 is 3.146536920698485E-002 CONVERGED at iter 200 with error= 7.397175157453014E-003 Starting k-point : 26 total cpu time spent up to now is 5.33 secs norm initial vector= 0.128821419192980 Starting lanczos Estimated error at iter 50 is 1.00140151776704 Estimated error at iter 100 is 0.127025347445295 CONVERGED at iter 150 with error= 9.695244969312469E-003 Starting k-point : 27 total cpu time spent up to now is 5.48 secs norm initial vector= 0.128821419192980 Starting lanczos Estimated error at iter 50 is 1.00140151776704 Estimated error at iter 100 is 0.127025347445293 CONVERGED at iter 150 with error= 9.695336290515777E-003 Starting k-point : 28 total cpu time spent up to now is 5.62 secs norm initial vector= 0.128821078134308 Starting lanczos Estimated error at iter 50 is 1.00137885708439 Estimated error at iter 100 is 0.144881032092618 Estimated error at iter 150 is 3.146497765904811E-002 CONVERGED at iter 200 with error= 7.380791692265175E-003 Starting k-point : 29 total cpu time spent up to now is 5.86 secs norm initial vector= 0.128821388110519 Starting lanczos Estimated error at iter 50 is 1.00137353538845 Estimated error at iter 100 is 0.224112684182997 Estimated error at iter 150 is 2.993126675495284E-002 CONVERGED at iter 200 with error= 1.055270797380144E-003 Starting k-point : 30 total cpu time spent up to now is 6.09 secs norm initial vector= 0.128821078134308 Starting lanczos Estimated error at iter 50 is 1.00137885708439 Estimated error at iter 100 is 0.144881032092619 Estimated error at iter 150 is 3.146496472045836E-002 CONVERGED at iter 200 with error= 7.411023421607276E-003 Starting k-point : 31 total cpu time spent up to now is 6.28 secs norm initial vector= 0.128821078134308 Starting lanczos Estimated error at iter 50 is 1.00137885708439 Estimated error at iter 100 is 0.144881032092617 Estimated error at iter 150 is 3.146495562855887E-002 CONVERGED at iter 200 with error= 7.406658268132466E-003 Starting k-point : 32 total cpu time spent up to now is 6.47 secs norm initial vector= 0.128821388110519 Starting lanczos Estimated error at iter 50 is 1.00137353538845 Estimated error at iter 100 is 0.224112684182998 Estimated error at iter 150 is 2.994690894347996E-002 CONVERGED at iter 200 with error= 1.075473265561268E-003 Starting k-point : 33 total cpu time spent up to now is 6.69 secs norm initial vector= 0.128821388110519 Starting lanczos Estimated error at iter 50 is 1.00137353538845 Estimated error at iter 100 is 0.224112684182997 Estimated error at iter 150 is 2.983489528808672E-002 CONVERGED at iter 200 with error= 1.657232321328783E-003 Starting k-point : 34 total cpu time spent up to now is 6.89 secs norm initial vector= 0.128821078134308 Starting lanczos Estimated error at iter 50 is 1.00137885708439 Estimated error at iter 100 is 0.144881032092619 Estimated error at iter 150 is 3.146511811760661E-002 CONVERGED at iter 200 with error= 7.415530401196596E-003 Starting k-point : 35 total cpu time spent up to now is 7.07 secs norm initial vector= 0.128821078134308 Starting lanczos Estimated error at iter 50 is 1.00137885708439 Estimated error at iter 100 is 0.144881032092619 Estimated error at iter 150 is 3.146522505694083E-002 CONVERGED at iter 200 with error= 7.414975748778572E-003 Starting k-point : 36 total cpu time spent up to now is 7.27 secs norm initial vector= 0.128821388110519 Starting lanczos Estimated error at iter 50 is 1.00137353538845 Estimated error at iter 100 is 0.224112684182997 Estimated error at iter 150 is 2.994556435539974E-002 CONVERGED at iter 200 with error= 1.228305123040101E-003 Starting k-point : 37 total cpu time spent up to now is 7.45 secs norm initial vector= 0.128821078134308 Starting lanczos Estimated error at iter 50 is 1.00137885708439 Estimated error at iter 100 is 0.144881032092616 Estimated error at iter 150 is 3.146503754826545E-002 CONVERGED at iter 200 with error= 7.414093674761972E-003 Starting k-point : 38 total cpu time spent up to now is 7.64 secs norm initial vector= 0.128821419192980 Starting lanczos Estimated error at iter 50 is 1.00140151776704 Estimated error at iter 100 is 0.127025347445293 CONVERGED at iter 150 with error= 9.695485219000549E-003 Starting k-point : 39 total cpu time spent up to now is 7.80 secs norm initial vector= 0.128821419192980 Starting lanczos Estimated error at iter 50 is 1.00140151776704 Estimated error at iter 100 is 0.127025347445293 CONVERGED at iter 150 with error= 9.695544830914235E-003 Starting k-point : 40 total cpu time spent up to now is 7.97 secs norm initial vector= 0.128821078134308 Starting lanczos Estimated error at iter 50 is 1.00137885708439 Estimated error at iter 100 is 0.144881032092617 Estimated error at iter 150 is 3.146497603270508E-002 CONVERGED at iter 200 with error= 7.412508383290852E-003 Starting k-point : 41 total cpu time spent up to now is 8.16 secs norm initial vector= 0.128821078134308 Starting lanczos Estimated error at iter 50 is 1.00137885708439 Estimated error at iter 100 is 0.144881032092618 Estimated error at iter 150 is 3.146499524605461E-002 CONVERGED at iter 200 with error= 7.416501886213236E-003 Starting k-point : 42 total cpu time spent up to now is 8.37 secs norm initial vector= 0.128821419192980 Starting lanczos Estimated error at iter 50 is 1.00140151776704 Estimated error at iter 100 is 0.127025347445294 CONVERGED at iter 150 with error= 9.696347475391257E-003 Starting k-point : 43 total cpu time spent up to now is 8.54 secs norm initial vector= 0.128821419192980 Starting lanczos Estimated error at iter 50 is 1.00140151776704 Estimated error at iter 100 is 0.127025347445294 CONVERGED at iter 150 with error= 9.695886390377750E-003 Starting k-point : 44 total cpu time spent up to now is 9.02 secs norm initial vector= 0.128821078134308 Starting lanczos Estimated error at iter 50 is 1.00137885708439 Estimated error at iter 100 is 0.144881032092620 Estimated error at iter 150 is 3.146497803747822E-002 CONVERGED at iter 200 with error= 7.417916892102194E-003 Starting k-point : 45 total cpu time spent up to now is 9.25 secs norm initial vector= 0.128821388110519 Starting lanczos Estimated error at iter 50 is 1.00137353538845 Estimated error at iter 100 is 0.224112684182997 Estimated error at iter 150 is 2.994052841397975E-002 CONVERGED at iter 200 with error= 1.045075275116466E-003 Starting k-point : 46 total cpu time spent up to now is 9.44 secs norm initial vector= 0.128821078134308 Starting lanczos Estimated error at iter 50 is 1.00137885708439 Estimated error at iter 100 is 0.144881032092617 Estimated error at iter 150 is 3.146496162569633E-002 CONVERGED at iter 200 with error= 7.413859581726189E-003 Starting k-point : 47 total cpu time spent up to now is 9.62 secs norm initial vector= 0.128821078134308 Starting lanczos Estimated error at iter 50 is 1.00137885708439 Estimated error at iter 100 is 0.144881032092619 Estimated error at iter 150 is 3.146502633158266E-002 CONVERGED at iter 200 with error= 7.416795955704159E-003 Starting k-point : 48 total cpu time spent up to now is 9.80 secs norm initial vector= 0.128821388110519 Starting lanczos Estimated error at iter 50 is 1.00137353538845 Estimated error at iter 100 is 0.224112684182997 Estimated error at iter 150 is 2.990066104324517E-002 CONVERGED at iter 200 with error= 1.138565604111574E-003 Starting k-point : 49 total cpu time spent up to now is 9.98 secs norm initial vector= 0.128821858998127 Starting lanczos Estimated error at iter 50 is 1.00133160938976 Estimated error at iter 100 is 0.104655824034043 CONVERGED at iter 150 with error= 7.586162014885327E-003 Starting k-point : 50 total cpu time spent up to now is 10.12 secs norm initial vector= 0.128821734502524 Starting lanczos Estimated error at iter 50 is 1.00136479602999 Estimated error at iter 100 is 0.133961775778479 Estimated error at iter 150 is 6.032880084004164E-002 CONVERGED at iter 200 with error= 6.045984719552091E-003 Starting k-point : 51 total cpu time spent up to now is 10.32 secs norm initial vector= 0.128821734502524 Starting lanczos Estimated error at iter 50 is 1.00136479602999 Estimated error at iter 100 is 0.133961775778477 Estimated error at iter 150 is 6.032896057715720E-002 CONVERGED at iter 200 with error= 6.046353331572875E-003 Starting k-point : 52 total cpu time spent up to now is 10.54 secs norm initial vector= 0.128821858998127 Starting lanczos Estimated error at iter 50 is 1.00133160938976 Estimated error at iter 100 is 0.104655824034044 CONVERGED at iter 150 with error= 7.586128895830815E-003 Starting k-point : 53 total cpu time spent up to now is 10.68 secs norm initial vector= 0.128821734502524 Starting lanczos Estimated error at iter 50 is 1.00136479602999 Estimated error at iter 100 is 0.133961775778480 Estimated error at iter 150 is 6.032877942548655E-002 CONVERGED at iter 200 with error= 6.045903557478259E-003 Starting k-point : 54 total cpu time spent up to now is 10.87 secs norm initial vector= 0.128821431685829 Starting lanczos Estimated error at iter 50 is 1.00133511810431 Estimated error at iter 100 is 0.200084392235334 Estimated error at iter 150 is 1.110071330525218E-002 CONVERGED at iter 200 with error= 8.563046405192829E-004 Starting k-point : 55 total cpu time spent up to now is 11.08 secs norm initial vector= 0.128821431685829 Starting lanczos Estimated error at iter 50 is 1.00133511810431 Estimated error at iter 100 is 0.200084392235335 Estimated error at iter 150 is 1.110539406719220E-002 CONVERGED at iter 200 with error= 8.508366230696533E-004 Starting k-point : 56 total cpu time spent up to now is 11.26 secs norm initial vector= 0.128821734502524 Starting lanczos Estimated error at iter 50 is 1.00136479602999 Estimated error at iter 100 is 0.133961775778479 Estimated error at iter 150 is 6.032850281477149E-002 CONVERGED at iter 200 with error= 6.045205540538378E-003 Starting k-point : 57 total cpu time spent up to now is 11.44 secs norm initial vector= 0.128821734502524 Starting lanczos Estimated error at iter 50 is 1.00136479602999 Estimated error at iter 100 is 0.133961775778478 Estimated error at iter 150 is 6.032893732809230E-002 CONVERGED at iter 200 with error= 6.046246218879751E-003 Starting k-point : 58 total cpu time spent up to now is 11.62 secs norm initial vector= 0.128821431685829 Starting lanczos Estimated error at iter 50 is 1.00133511810431 Estimated error at iter 100 is 0.200084392235334 Estimated error at iter 150 is 1.110830951564575E-002 CONVERGED at iter 200 with error= 8.374662737648089E-004 Starting k-point : 59 total cpu time spent up to now is 11.81 secs norm initial vector= 0.128821431685829 Starting lanczos Estimated error at iter 50 is 1.00133511810431 Estimated error at iter 100 is 0.200084392235335 Estimated error at iter 150 is 1.111637794162263E-002 CONVERGED at iter 200 with error= 8.482114851830595E-004 Starting k-point : 60 total cpu time spent up to now is 12.00 secs norm initial vector= 0.128821734502524 Starting lanczos Estimated error at iter 50 is 1.00136479602999 Estimated error at iter 100 is 0.133961775778477 Estimated error at iter 150 is 6.032837554116256E-002 CONVERGED at iter 200 with error= 6.045177305656704E-003 Starting k-point : 61 total cpu time spent up to now is 12.18 secs norm initial vector= 0.128821858998127 Starting lanczos Estimated error at iter 50 is 1.00133160938976 Estimated error at iter 100 is 0.104655824034043 CONVERGED at iter 150 with error= 7.586301193397116E-003 Starting k-point : 62 total cpu time spent up to now is 12.31 secs norm initial vector= 0.128821734502524 Starting lanczos Estimated error at iter 50 is 1.00136479602999 Estimated error at iter 100 is 0.133961775778479 Estimated error at iter 150 is 6.032789752683836E-002 CONVERGED at iter 200 with error= 6.043453435052816E-003 Starting k-point : 63 total cpu time spent up to now is 12.51 secs norm initial vector= 0.128821734502524 Starting lanczos Estimated error at iter 50 is 1.00136479602999 Estimated error at iter 100 is 0.133961775778478 Estimated error at iter 150 is 6.032852841946319E-002 CONVERGED at iter 200 with error= 6.045254942152610E-003 Starting k-point : 64 total cpu time spent up to now is 12.71 secs norm initial vector= 0.128821858998127 Starting lanczos Estimated error at iter 50 is 1.00133160938976 Estimated error at iter 100 is 0.104655824034042 CONVERGED at iter 150 with error= 7.586193567771295E-003 sym C trim(adjustl(seuilK_tab(6)%name) C Could not find the element C in the table of K edge energies!