Program GIPAW v.4.3.2 starts on 22Aug2012 at 12:33:16 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 : 3.70s CPU 5.41s WALL Computing the magnetic susceptibility isolve=0 ethr=0.1000E-14 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: -14.3518 0.1150 0.5569 0.1204 -14.4131 0.1619 0.5847 0.2270 -14.5228 chi_bare vGv (VV) in 10^{-6} cm^3/mol: -14.6526 0.1101 0.1607 0.1100 -14.8838 0.0599 0.1607 0.0600 -14.7452 Contributions to the NMR chemical shifts: ------------------------------- Core contribution in ppm: Atom 1 H pos: ( 0.070526 -0.025762 0.033656) sigma: 39.44 Atom 2 H pos: ( -0.035018 -0.066293 -0.035384) sigma: 39.44 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: 30.07 Atom 2 H pos: ( -0.035018 -0.066293 -0.035384) sigma: 29.93 Atom 3 O pos: ( 0.000000 0.000000 0.000000) sigma: 75.75 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: 7.79 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: -47.06 Total NMR chemical shifts in ppm: --------------------------------------- Atom 1 H pos: ( 0.070526 -0.025762 0.033656) sigma: 70.09 H 1 anisotropy: 11.23 eta: 0.1743 H 1 sigma_xx= 63.4955 axis=( -0.480663 -0.201516 0.853437) H 1 sigma_yy= 65.4531 axis=( 0.025958 0.969541 0.243551) H 1 sigma_zz= 81.3207 axis=( 0.876521 -0.139219 0.460792) Atom 2 H pos: ( -0.035018 -0.066293 -0.035384) sigma: 69.94 H 2 anisotropy: 11.04 eta: 0.1852 H 2 sigma_xx= 63.3939 axis=( 0.480411 0.201831 -0.853504) H 2 sigma_yy= 65.4389 axis=( 0.680762 -0.699377 0.217795) H 2 sigma_zz= 80.9795 axis=( 0.552964 0.685664 0.473387) Atom 3 O pos: ( 0.000000 0.000000 0.000000) sigma: 307.14 O 3 anisotropy: 36.52 eta: 0.6538 O 3 sigma_xx= 276.9451 axis=( -0.480952 -0.201290 0.853327) O 3 sigma_yy= 300.8232 axis=( -0.404457 0.914475 -0.012245) O 3 sigma_zz= 343.6633 axis=( -0.777882 -0.351023 -0.521232) GIPAW : 19m16.18s CPU 24m52.75s WALL INITIALIZATION: gipaw_setup : 0.11s CPU 0.13s WALL ( 1 calls) Linear response greenf : 842.35s CPU 973.39s WALL ( 168 calls) cgsolve : 840.13s CPU 970.97s WALL ( 168 calls) ch_psi : 811.91s CPU 942.08s WALL ( 4990 calls) h_psiq : 782.35s CPU 905.58s WALL ( 4990 calls) Apply operators h_psi : 162.44s CPU 188.07s WALL ( 934 calls) apply_vel : 4.38s CPU 4.97s WALL ( 168 calls) Induced current j_para : 118.38s CPU 135.81s WALL ( 96 calls) biot_savart : 1.01s CPU 1.11s WALL ( 1 calls) Other routines General routines calbec : 14.98s CPU 14.99s WALL ( 11738 calls) fft : 1.36s CPU 1.50s WALL ( 29 calls) fftw : 845.82s CPU 1010.81s WALL ( 43364 calls) davcio : 0.01s CPU 0.23s WALL ( 128 calls) Parallel routines ----- PRACE ----- suscept_crys : 1152.48s CPU 1487.32s WALL ( 1 calls) susc:gk_sort : 0.05s CPU 0.05s WALL ( 8 calls) susc:IO : 0.32s CPU 137.46s WALL ( 64 calls) susc:calbec : 0.15s CPU 0.16s WALL ( 8 calls) susc:dia : 0.00s CPU 0.00s WALL ( 8 calls) susc:para : 0.58s CPU 0.58s WALL ( 56 calls) apply:p : 0.36s CPU 0.35s WALL ( 168 calls) apply:vel : 4.38s CPU 4.97s WALL ( 168 calls) apply:vel-NL : 0.00s CPU 0.00s WALL ( 168 calls) apply:gf : 842.35s CPU 973.41s WALL ( 168 calls) susc:f-sum : 0.06s CPU 0.06s WALL ( 8 calls) susc:diagon : 158.22s CPU 180.92s WALL ( 48 calls) susc:add-ten : 0.45s CPU 0.45s WALL ( 56 calls) susc:add-cur : 118.38s CPU 135.82s 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 : 1.04s CPU 1.16s WALL ( 1 calls)