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