Program GIPAW v.4.3.2 starts on 18Aug2012 at 5:58:10 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 file H.pbe-tm-gipaw.UPF: wavefunction(s) 1S renormalized 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= 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 : 3.69s CPU 5.61s 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: -14.2781 0.0527 0.4358 0.0585 -14.2622 0.1147 0.4648 0.1819 -14.3767 chi_bare vGv (VV) in 10^{-6} cm^3/mol: -14.6451 0.0602 0.0631 0.0601 -14.8214 0.0234 0.0632 0.0234 -14.6919 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: 30.58 Atom 2 H pos: ( -0.035018 -0.066293 -0.035384) sigma: 30.42 Atom 3 O pos: ( 0.000000 0.000000 0.000000) sigma: 74.60 Diamagnetic contribution in ppm: Atom 1 H pos: ( 0.070526 -0.025762 0.033656) sigma: 0.58 Atom 2 H pos: ( -0.035018 -0.066293 -0.035384) sigma: 0.57 Atom 3 O pos: ( 0.000000 0.000000 0.000000) sigma: 7.81 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: -47.87 Total NMR chemical shifts in ppm: --------------------------------------- Atom 1 H pos: ( 0.070526 -0.025762 0.033656) sigma: 31.17 H 1 anisotropy: 10.76 eta: 0.1902 H 1 sigma_xx= 24.7628 axis=( -0.480664 -0.201509 0.853438) H 1 sigma_yy= 26.8102 axis=( 0.018557 0.970683 0.239644) H 1 sigma_zz= 41.9297 axis=( 0.876709 -0.131026 0.462833) Atom 2 H pos: ( -0.035018 -0.066293 -0.035384) sigma: 31.00 H 2 anisotropy: 10.59 eta: 0.2012 H 2 sigma_xx= 24.6414 axis=( 0.480475 0.201769 -0.853483) H 2 sigma_yy= 26.7711 axis=( 0.676084 -0.705088 0.213919) H 2 sigma_zz= 41.5861 axis=( 0.558618 0.679809 0.475190) Atom 3 O pos: ( 0.000000 0.000000 0.000000) sigma: 305.21 O 3 anisotropy: 37.06 eta: 0.6440 O 3 sigma_xx= 274.7462 axis=( -0.480956 -0.201283 0.853327) O 3 sigma_yy= 298.6132 axis=( -0.403781 0.914780 -0.011802) O 3 sigma_zz= 342.2744 axis=( -0.778230 -0.350233 -0.521243) GIPAW : 17m56.67s CPU 23m31.36s WALL INITIALIZATION: gipaw_setup : 0.19s CPU 0.59s WALL ( 1 calls) Linear response greenf : 784.18s CPU 909.72s WALL ( 168 calls) cgsolve : 781.98s CPU 907.19s WALL ( 168 calls) ch_psi : 756.21s CPU 879.92s WALL ( 4676 calls) h_psiq : 729.03s CPU 845.62s WALL ( 4676 calls) Apply operators h_psi : 143.18s CPU 166.20s WALL ( 805 calls) apply_vel : 4.28s CPU 4.91s WALL ( 168 calls) Induced current j_para : 117.51s CPU 135.30s WALL ( 96 calls) biot_savart : 1.00s CPU 1.11s WALL ( 1 calls) Other routines General routines calbec : 13.77s CPU 14.58s WALL ( 10981 calls) fft : 1.31s CPU 1.50s WALL ( 29 calls) fftw : 785.87s CPU 941.58s WALL ( 40670 calls) davcio : 0.00s CPU 0.24s WALL ( 128 calls) Parallel routines ----- PRACE ----- suscept_crys : 1072.98s CPU 1405.74s WALL ( 1 calls) susc:gk_sort : 0.05s CPU 0.05s WALL ( 8 calls) susc:IO : 1.68s CPU 143.41s WALL ( 64 calls) susc:calbec : 0.14s CPU 0.16s WALL ( 8 calls) susc:dia : 0.00s CPU 0.00s WALL ( 8 calls) susc:para : 0.55s CPU 0.58s WALL ( 56 calls) apply:p : 0.34s CPU 0.34s WALL ( 168 calls) apply:vel : 4.28s CPU 4.91s WALL ( 168 calls) apply:vel-NL : 0.00s CPU 0.00s WALL ( 168 calls) apply:gf : 784.19s CPU 909.73s WALL ( 168 calls) susc:f-sum : 0.06s CPU 0.06s WALL ( 8 calls) susc:diagon : 139.00s CPU 159.85s WALL ( 48 calls) susc:add-ten : 0.46s CPU 0.46s WALL ( 56 calls) susc:add-cur : 117.51s CPU 135.30s 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 1.16s WALL ( 1 calls)