Program GIPAW v.4.3.2 starts on 16Aug2012 at 16:49:21 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 16 processors R & G space division: proc/pool = 16 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 1024 1024 267 98460 98460 13213 Max 1025 1025 268 98461 98461 13218 Sum 16389 16389 4281 1575365 1575365 211441 init_paw_1: ntyp= 1 rc= 1.2000 rs= 0.8000 init_paw_1: ntyp= 1 rc= 1.2000 rs= 0.8000 init_gipaw_1: projectors nearly linearly dependent: ntyp = 1, l/n1/n2 = 0 2 1 -0.99707079 init_paw_1: ntyp= 2 rc= 1.4500 rs= 0.9667 init_paw_1: ntyp= 2 rc= 1.4500 rs= 0.9667 init_paw_1: ntyp= 2 rc= 1.4500 rs= 0.9667 init_paw_1: ntyp= 2 rc= 1.4500 rs= 0.9667 init_gipaw_1: projectors nearly linearly dependent: ntyp = 2, l/n1/n2 = 1 2 1 -0.99382826 GIPAW : 3.64s CPU 5.33s WALL Computing the magnetic susceptibility isolve=0 ethr=0.1000E-13 k-point # 1 of 8 pool # 1 k-point # 2 of 8 pool # 1 k-point # 3 of 8 pool # 1 k-point # 4 of 8 pool # 1 k-point # 5 of 8 pool # 1 k-point # 6 of 8 pool # 1 k-point # 7 of 8 pool # 1 k-point # 8 of 8 pool # 1 End of magnetic susceptibility calculation f-sum rule (should be -8.0000): -7.9999 0.0000 0.0000 0.0000 -7.9999 0.0000 0.0000 0.0000 -7.9999 chi_bare pGv (HH) in 10^{-6} cm^3/mol: -14.3737 0.0613 0.4232 0.0669 -14.3735 0.1108 0.4512 0.1761 -14.4811 chi_bare vGv (VV) in 10^{-6} cm^3/mol: -14.6545 0.0612 0.0612 0.0612 -14.8305 0.0222 0.0611 0.0223 -14.7022 Contributions to the NMR chemical shifts: ------------------------------- Core contribution in ppm: Atom 1 H pos: ( 0.070526 -0.025762 0.033656) sigma: 0.00 Atom 2 H pos: ( -0.035018 -0.066293 -0.035384) sigma: 0.00 Atom 3 O pos: ( 0.000000 0.000000 0.000000) sigma: 270.67 Bare contribution in ppm: Atom 1 H pos: ( 0.070526 -0.025762 0.033656) sigma: 29.89 Atom 2 H pos: ( -0.035018 -0.066293 -0.035384) sigma: 29.75 Atom 3 O pos: ( 0.000000 0.000000 0.000000) sigma: 75.55 Diamagnetic contribution in ppm: Atom 1 H pos: ( 0.070526 -0.025762 0.033656) sigma: 0.37 Atom 2 H pos: ( -0.035018 -0.066293 -0.035384) sigma: 0.36 Atom 3 O pos: ( 0.000000 0.000000 0.000000) sigma: 7.79 Paramagnetic contribution in ppm: Atom 1 H pos: ( 0.070526 -0.025762 0.033656) sigma: 0.00 Atom 2 H pos: ( -0.035018 -0.066293 -0.035384) sigma: 0.00 Atom 3 O pos: ( 0.000000 0.000000 0.000000) sigma: -47.16 Total NMR chemical shifts in ppm: --------------------------------------- Atom 1 H pos: ( 0.070526 -0.025762 0.033656) sigma: 30.25 H 1 anisotropy: 11.46 eta: 0.1711 H 1 sigma_xx= 23.5468 axis=( -0.480677 -0.201513 0.853430) H 1 sigma_yy= 25.5069 axis=( 0.027533 0.969289 0.244377) H 1 sigma_zz= 41.7109 axis=( 0.876466 -0.140964 0.460366) Atom 2 H pos: ( -0.035018 -0.066293 -0.035384) sigma: 30.11 H 2 anisotropy: 11.26 eta: 0.1819 H 2 sigma_xx= 23.4579 axis=( 0.480469 0.201782 -0.853483) H 2 sigma_yy= 25.5064 axis=( 0.681672 -0.698216 0.218674) H 2 sigma_zz= 41.3739 axis=( 0.551791 0.686862 0.473020) Atom 3 O pos: ( 0.000000 0.000000 0.000000) sigma: 306.85 O 3 anisotropy: 36.63 eta: 0.6500 O 3 sigma_xx= 276.6293 axis=( -0.480957 -0.201284 0.853326) O 3 sigma_yy= 300.4404 axis=( -0.404363 0.914518 -0.012191) O 3 sigma_zz= 343.4829 axis=( -0.777927 -0.350917 -0.521236) GIPAW : 17m45.36s CPU 23m22.89s WALL INITIALIZATION: gipaw_setup : 0.20s CPU 0.58s WALL ( 1 calls) Linear response greenf : 772.44s CPU 895.08s WALL ( 168 calls) cgsolve : 770.69s CPU 893.10s WALL ( 168 calls) ch_psi : 745.01s CPU 865.91s WALL ( 4676 calls) h_psiq : 720.61s CPU 834.09s WALL ( 4676 calls) Apply operators h_psi : 142.24s CPU 164.55s WALL ( 806 calls) apply_vel : 2.61s CPU 3.15s WALL ( 168 calls) Induced current j_para : 116.88s CPU 133.67s WALL ( 96 calls) biot_savart : 1.00s CPU 1.10s WALL ( 1 calls) Other routines General routines calbec : 7.69s CPU 8.54s WALL ( 10982 calls) fft : 1.33s CPU 1.48s WALL ( 29 calls) fftw : 782.65s CPU 933.02s WALL ( 40668 calls) davcio : 0.00s CPU 0.20s WALL ( 128 calls) Parallel routines ----- PRACE ----- suscept_crys : 1061.71s CPU 1397.54s WALL ( 1 calls) susc:gk_sort : 0.04s CPU 0.04s WALL ( 8 calls) susc:IO : 4.61s CPU 152.33s WALL ( 64 calls) susc:calbec : 0.17s CPU 0.19s WALL ( 8 calls) susc:dia : 0.00s CPU 0.00s WALL ( 8 calls) susc:para : 0.81s CPU 0.84s WALL ( 56 calls) apply:p : 0.33s CPU 0.34s WALL ( 168 calls) apply:vel : 2.61s CPU 3.15s WALL ( 168 calls) apply:vel-NL : 0.00s CPU 0.00s WALL ( 168 calls) apply:gf : 772.44s CPU 895.10s WALL ( 168 calls) susc:f-sum : 0.06s CPU 0.06s WALL ( 8 calls) susc:diagon : 138.12s CPU 158.36s WALL ( 48 calls) susc:add-ten : 0.46s CPU 0.45s WALL ( 56 calls) susc:add-cur : 116.88s CPU 133.67s WALL ( 48 calls) susc:mp_sum : 0.00s CPU 0.00s WALL ( 1 calls) susc:post : 0.00s CPU 0.00s WALL ( 1 calls) susc:biot : 1.03s CPU 1.15s WALL ( 1 calls)