Program PWSCF v.4.1a starts ... Today is 11Jul2009 at 9:34:28 For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW Current dimensions of program pwscf are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Waiting for input... file HUSPBE.RRKJ3: wavefunction(s) nX renormalized gamma-point specific algorithms are used initial path length = 4.2553 bohr initial inter-image distance = 0.6079 bohr calculation = neb restart_mode = from_scratch opt_scheme = broyden num_of_images = 8 nstep = 50 CI_scheme = manual first_last_opt = F coarse-grained phase-space = F use_freezing = F ds = 2.0000 a.u. k_max = 0.3000 a.u. k_min = 0.2000 a.u. suggested k_max = 0.1542 a.u. suggested k_min = 0.1028 a.u. path_thr = 0.0500 eV / A list of climbing images : 5, ------------------------------ iteration 1 ------------------------------ tcpu = 0.0 self-consistency for image 1 tcpu = 0.4 self-consistency for image 2 tcpu = 0.9 self-consistency for image 3 tcpu = 1.4 self-consistency for image 4 tcpu = 1.8 self-consistency for image 5 tcpu = 2.3 self-consistency for image 6 tcpu = 2.8 self-consistency for image 7 tcpu = 3.2 self-consistency for image 8 activation energy (->) = 1.627023 eV activation energy (<-) = 1.627022 eV image energy (eV) error (eV/A) frozen 1 -49.5015720 0.010102 T 2 -49.1100938 1.835334 F 3 -48.4128429 2.249253 F 4 -47.8745493 1.873397 F 5 -47.8745495 2.420081 F 6 -48.4128433 2.249256 F 7 -49.1100942 1.835336 F 8 -49.5015717 0.010085 T path length = 4.255 bohr inter-image distance = 0.608 bohr ------------------------------ iteration 2 ------------------------------ tcpu = 3.6 self-consistency for image 2 tcpu = 4.0 self-consistency for image 3 tcpu = 4.5 self-consistency for image 4 tcpu = 4.9 self-consistency for image 5 tcpu = 5.4 self-consistency for image 6 tcpu = 5.8 self-consistency for image 7 activation energy (->) = 1.412949 eV activation energy (<-) = 1.412949 eV image energy (eV) error (eV/A) frozen 1 -49.5015720 0.010102 T 2 -49.2214725 1.441566 F 3 -48.6082416 1.973008 F 4 -48.1159872 1.874398 F 5 -48.0886229 2.278549 F 6 -48.6082421 2.283326 F 7 -49.2214728 1.441565 F 8 -49.5015717 0.010085 T path length = 4.295 bohr inter-image distance = 0.614 bohr ------------------------------ iteration 3 ------------------------------ tcpu = 6.2 self-consistency for image 2 tcpu = 6.6 self-consistency for image 3 tcpu = 7.0 self-consistency for image 4 tcpu = 7.5 self-consistency for image 5 tcpu = 8.0 self-consistency for image 6 tcpu = 8.4 self-consistency for image 7 activation energy (->) = 1.105408 eV activation energy (<-) = 1.105408 eV image energy (eV) error (eV/A) frozen 1 -49.5015720 0.010102 T 2 -49.3726443 1.182447 F 3 -48.8721068 1.707364 F 4 -48.4621131 1.788230 F 5 -48.3961638 2.051947 F 6 -48.8265978 1.805922 F 7 -49.3726446 1.081362 F 8 -49.5015717 0.010085 T path length = 4.446 bohr inter-image distance = 0.635 bohr ------------------------------ iteration 4 ------------------------------ tcpu = 8.7 self-consistency for image 2 tcpu = 9.2 self-consistency for image 3 tcpu = 9.6 self-consistency for image 4 tcpu = 10.1 self-consistency for image 5 tcpu = 10.6 self-consistency for image 6 tcpu = 11.0 self-consistency for image 7 activation energy (->) = 0.785208 eV activation energy (<-) = 0.785208 eV image energy (eV) error (eV/A) frozen 1 -49.5015720 0.010102 T 2 -49.4641967 0.789694 F 3 -49.1299799 1.700998 F 4 -48.8003356 1.691808 F 5 -48.7163639 1.723974 F 6 -49.0477612 1.385452 F 7 -49.4587657 0.556098 F 8 -49.5015717 0.010085 T path length = 4.677 bohr inter-image distance = 0.668 bohr ------------------------------ iteration 5 ------------------------------ tcpu = 11.5 self-consistency for image 2 tcpu = 11.9 self-consistency for image 3 tcpu = 12.3 self-consistency for image 4 tcpu = 12.8 self-consistency for image 5 tcpu = 13.2 self-consistency for image 6 tcpu = 13.7 self-consistency for image 7 activation energy (->) = 0.485840 eV activation energy (<-) = 0.485840 eV image energy (eV) error (eV/A) frozen 1 -49.5015720 0.010102 T 2 -49.4615585 1.159063 F 3 -49.3253234 1.417974 F 4 -49.0973352 1.412332 F 5 -49.0157315 1.289996 F 6 -49.2344215 1.267915 F 7 -49.4669129 0.399649 F 8 -49.5015717 0.010085 T path length = 4.962 bohr inter-image distance = 0.709 bohr ------------------------------ iteration 6 ------------------------------ tcpu = 14.2 self-consistency for image 2 tcpu = 14.6 self-consistency for image 3 tcpu = 15.0 self-consistency for image 4 tcpu = 15.4 self-consistency for image 5 tcpu = 15.9 self-consistency for image 6 tcpu = 16.3 self-consistency for image 7 activation energy (->) = 0.259810 eV activation energy (<-) = 0.259810 eV image energy (eV) error (eV/A) frozen 1 -49.5015720 0.010102 T 2 -49.3698949 2.282453 F 3 -49.3882934 1.718942 F 4 -49.2968107 0.928915 F 5 -49.2417615 0.763934 F 6 -49.3467830 1.021430 F 7 -49.4020516 1.655382 F 8 -49.5015717 0.010085 T path length = 5.280 bohr inter-image distance = 0.754 bohr ------------------------------ iteration 7 ------------------------------ tcpu = 16.7 self-consistency for image 2 tcpu = 17.1 self-consistency for image 3 tcpu = 17.4 self-consistency for image 4 tcpu = 17.9 self-consistency for image 5 tcpu = 18.3 self-consistency for image 6 tcpu = 18.7 self-consistency for image 7 activation energy (->) = 0.324486 eV activation energy (<-) = 0.324486 eV image energy (eV) error (eV/A) frozen 1 -49.5015720 0.010102 T 2 -49.4748746 0.845328 F 3 -49.3984713 0.620382 F 4 -49.2470924 1.155488 F 5 -49.1770858 0.976258 F 6 -49.3346447 0.691031 F 7 -49.4697254 0.261868 F 8 -49.5015717 0.010085 T path length = 5.078 bohr inter-image distance = 0.725 bohr ------------------------------ iteration 8 ------------------------------ tcpu = 19.1 self-consistency for image 2 tcpu = 19.5 self-consistency for image 3 tcpu = 19.9 self-consistency for image 4 tcpu = 20.3 self-consistency for image 5 tcpu = 20.7 self-consistency for image 6 tcpu = 21.2 self-consistency for image 7 activation energy (->) = 0.242973 eV activation energy (<-) = 0.242972 eV image energy (eV) error (eV/A) frozen 1 -49.5015720 0.010102 T 2 -49.4777666 0.315827 F 3 -49.4129952 0.468843 F 4 -49.3177805 0.698834 F 5 -49.2585994 0.610440 F 6 -49.3692902 0.287423 F 7 -49.4708242 0.244711 F 8 -49.5015717 0.010085 T path length = 5.203 bohr inter-image distance = 0.743 bohr ------------------------------ iteration 9 ------------------------------ tcpu = 21.5 self-consistency for image 2 tcpu = 21.8 self-consistency for image 3 tcpu = 22.2 self-consistency for image 4 tcpu = 22.6 self-consistency for image 5 tcpu = 23.0 self-consistency for image 6 tcpu = 23.4 self-consistency for image 7 activation energy (->) = 0.213959 eV activation energy (<-) = 0.213958 eV image energy (eV) error (eV/A) frozen 1 -49.5015720 0.010102 T 2 -49.4807000 0.205805 F 3 -49.4218479 0.115228 F 4 -49.3393440 0.201623 F 5 -49.2876134 0.317567 F 6 -49.3758197 0.208490 F 7 -49.4701484 0.159258 F 8 -49.5015717 0.010085 T path length = 5.269 bohr inter-image distance = 0.753 bohr ------------------------------ iteration 10 ------------------------------ tcpu = 23.7 self-consistency for image 2 tcpu = 24.0 self-consistency for image 3 tcpu = 24.4 self-consistency for image 4 tcpu = 24.7 self-consistency for image 5 tcpu = 25.1 self-consistency for image 6 tcpu = 25.4 self-consistency for image 7 activation energy (->) = 0.207512 eV activation energy (<-) = 0.207512 eV image energy (eV) error (eV/A) frozen 1 -49.5015720 0.010102 T 2 -49.4825895 0.043827 F 3 -49.4224318 0.112095 F 4 -49.3427277 0.144235 F 5 -49.2940597 0.181841 F 6 -49.3731831 0.120093 F 7 -49.4705282 0.154405 F 8 -49.5015717 0.010085 T path length = 5.284 bohr inter-image distance = 0.755 bohr ------------------------------ iteration 11 ------------------------------ tcpu = 25.8 self-consistency for image 2 tcpu = 26.2 self-consistency for image 3 tcpu = 26.4 self-consistency for image 4 tcpu = 26.7 self-consistency for image 5 tcpu = 27.1 self-consistency for image 6 tcpu = 27.4 self-consistency for image 7 activation energy (->) = 0.205588 eV activation energy (<-) = 0.205588 eV image energy (eV) error (eV/A) frozen 1 -49.5015720 0.010102 T 2 -49.4823437 0.073923 F 3 -49.4235216 0.114639 F 4 -49.3409226 0.105154 F 5 -49.2959839 0.114970 F 6 -49.3722139 0.118893 F 7 -49.4695203 0.042260 F 8 -49.5015717 0.010085 T path length = 5.295 bohr inter-image distance = 0.756 bohr ------------------------------ iteration 12 ------------------------------ tcpu = 27.7 self-consistency for image 2 tcpu = 28.1 self-consistency for image 3 tcpu = 28.5 self-consistency for image 4 tcpu = 28.9 self-consistency for image 5 tcpu = 29.3 self-consistency for image 6 tcpu = 29.7 self-consistency for image 7 activation energy (->) = 0.226200 eV activation energy (<-) = 0.226200 eV image energy (eV) error (eV/A) frozen 1 -49.5015720 0.010102 T 2 -49.4835929 0.333173 F 3 -49.4234777 0.134633 F 4 -49.3386082 0.507567 F 5 -49.2753718 0.509592 F 6 -49.3632506 0.177249 F 7 -49.4648982 0.233044 F 8 -49.5015717 0.010085 T path length = 5.436 bohr inter-image distance = 0.777 bohr ------------------------------ iteration 13 ------------------------------ tcpu = 30.1 self-consistency for image 2 tcpu = 30.4 self-consistency for image 3 tcpu = 30.7 self-consistency for image 4 tcpu = 31.1 self-consistency for image 5 tcpu = 31.5 self-consistency for image 6 tcpu = 31.9 self-consistency for image 7 activation energy (->) = 0.204239 eV activation energy (<-) = 0.204238 eV image energy (eV) error (eV/A) frozen 1 -49.5015720 0.010102 T 2 -49.4828126 0.041643 F 3 -49.4234578 0.086378 F 4 -49.3412871 0.011615 F 5 -49.2973333 0.018977 F 6 -49.3703590 0.021465 F 7 -49.4686954 0.053528 F 8 -49.5015717 0.010085 T path length = 5.326 bohr inter-image distance = 0.761 bohr ------------------------------ iteration 14 ------------------------------ tcpu = 32.3 self-consistency for image 2 tcpu = 32.5 self-consistency for image 3 tcpu = 32.8 self-consistency for image 4 tcpu = 33.1 self-consistency for image 5 tcpu = 33.4 self-consistency for image 6 tcpu = 33.8 self-consistency for image 7 activation energy (->) = 0.204225 eV activation energy (<-) = 0.204225 eV image energy (eV) error (eV/A) frozen 1 -49.5015720 0.010102 T 2 -49.4826625 0.053179 F 3 -49.4226075 0.013443 F 4 -49.3414942 0.040406 F 5 -49.2973470 0.007053 F 6 -49.3707827 0.030986 F 7 -49.4684940 0.004572 F 8 -49.5015717 0.010085 T path length = 5.323 bohr inter-image distance = 0.760 bohr ------------------------------ iteration 15 ------------------------------ tcpu = 34.0 self-consistency for image 2 tcpu = 34.2 self-consistency for image 3 tcpu = 34.5 self-consistency for image 4 tcpu = 34.8 self-consistency for image 5 tcpu = 35.1 self-consistency for image 6 tcpu = 35.3 self-consistency for image 7 activation energy (->) = 0.204237 eV activation energy (<-) = 0.204237 eV image energy (eV) error (eV/A) frozen 1 -49.5015720 0.010102 T 2 -49.4825488 0.026366 F 3 -49.4226357 0.037508 F 4 -49.3410665 0.009524 F 5 -49.2973345 0.016176 F 6 -49.3702981 0.001923 F 7 -49.4684194 0.016381 F 8 -49.5015717 0.010085 T path length = 5.326 bohr inter-image distance = 0.761 bohr --------------------------------------------------------------------------- neb: convergence achieved in 15 iterations PWSCF : 35.57s CPU time, 38.28s wall time init_run : 5.50s CPU ( 92 calls, 0.060 s avg) electrons : 23.06s CPU ( 92 calls, 0.251 s avg) update_pot : 2.84s CPU ( 84 calls, 0.034 s avg) forces : 0.93s CPU ( 92 calls, 0.010 s avg) Called by init_run: wfcinit : 0.01s CPU ( 92 calls, 0.000 s avg) potinit : 1.97s CPU ( 92 calls, 0.021 s avg) Called by electrons: c_bands : 3.31s CPU ( 738 calls, 0.004 s avg) sum_band : 3.25s CPU ( 738 calls, 0.004 s avg) v_of_rho : 15.87s CPU ( 900 calls, 0.018 s avg) newd : 0.57s CPU ( 816 calls, 0.001 s avg) mix_rho : 0.94s CPU ( 738 calls, 0.001 s avg) Called by c_bands: init_us_2 : 0.10s CPU ( 3308 calls, 0.000 s avg) regterg : 3.21s CPU ( 1476 calls, 0.002 s avg) Called by *egterg: h_psi : 2.51s CPU ( 3834 calls, 0.001 s avg) s_psi : 0.02s CPU ( 3990 calls, 0.000 s avg) g_psi : 0.10s CPU ( 2342 calls, 0.000 s avg) rdiaghg : 0.31s CPU ( 3622 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.04s CPU ( 3834 calls, 0.000 s avg) General routines calbec : 0.06s CPU ( 6358 calls, 0.000 s avg) cft3 : 3.88s CPU ( 24716 calls, 0.000 s avg) cft3s : 3.13s CPU ( 28612 calls, 0.000 s avg) interpolate : 1.25s CPU ( 3108 calls, 0.000 s avg) davcio : 0.02s CPU ( 5576 calls, 0.000 s avg)