mirror of https://gitlab.com/QEF/q-e.git
475 lines
20 KiB
Plaintext
475 lines
20 KiB
Plaintext
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Program PWSCF v.4.1CVS starts ...
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Today is 21Nov2008 at 17: 8: 3
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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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WARNING: Pseudopotential # 1 file : HUSPBE.RRKJ3
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WARNING: WFC # 1(nX) IS NOT CORRECTLY NORMALIZED: norm= 1.011832
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WARNING: WFC HAS BEEN NOW 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 = 0.8 self-consistency for image 3
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tcpu = 1.3 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 (->) = 1.627022 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 -49.5015717 0.010102 T
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2 -49.1100937 1.835334 F
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3 -48.4128430 2.249253 F
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4 -47.8745493 1.873397 F
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5 -47.8745493 2.420081 F
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6 -48.4128430 2.249256 F
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7 -49.1100937 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 = 5.9 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 -49.5015717 0.010102 T
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2 -49.2214725 1.441566 F
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3 -48.6082414 1.973008 F
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4 -48.1159871 1.874399 F
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5 -48.0886229 2.278549 F
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6 -48.6082419 2.283327 F
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7 -49.2214727 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 = 6.3 self-consistency for image 2
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tcpu = 6.6 self-consistency for image 3
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tcpu = 7.1 self-consistency for image 4
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tcpu = 7.6 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 (->) = 1.105409 eV
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activation energy (<-) = 1.105409 eV
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image energy (eV) error (eV/A) frozen
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1 -49.5015717 0.010102 T
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2 -49.3726447 1.182447 F
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3 -48.8721067 1.707363 F
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4 -48.4621133 1.788229 F
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5 -48.3961632 2.051947 F
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6 -48.8265976 1.805922 F
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7 -49.3726449 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 = 8.8 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 = 11.1 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 -49.5015717 0.010102 T
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2 -49.4641963 0.789694 F
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3 -49.1299794 1.700998 F
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4 -48.8003354 1.691809 F
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5 -48.7163638 1.723973 F
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6 -49.0477608 1.385453 F
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7 -49.4587657 0.556097 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 = 13.3 self-consistency for image 6
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tcpu = 13.7 self-consistency for image 7
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activation energy (->) = 0.485841 eV
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activation energy (<-) = 0.485841 eV
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image energy (eV) error (eV/A) frozen
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1 -49.5015717 0.010102 T
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2 -49.4615583 1.159064 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 -49.0157312 1.289996 F
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6 -49.2344216 1.267915 F
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7 -49.4669131 0.399650 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 = 15.1 self-consistency for image 4
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tcpu = 15.5 self-consistency for image 5
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tcpu = 15.9 self-consistency for image 6
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tcpu = 16.4 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 -49.5015717 0.010102 T
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2 -49.3698949 2.282454 F
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3 -49.3882934 1.718941 F
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4 -49.2968108 0.928915 F
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5 -49.2417614 0.763934 F
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6 -49.3467831 1.021431 F
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7 -49.4020512 1.655383 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 = 17.5 self-consistency for image 4
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tcpu = 17.9 self-consistency for image 5
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tcpu = 18.4 self-consistency for image 6
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tcpu = 18.8 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 -49.5015717 0.010102 T
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2 -49.4748745 0.845327 F
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3 -49.3984708 0.620383 F
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4 -49.2470923 1.155489 F
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5 -49.1770856 0.976259 F
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6 -49.3346449 0.691031 F
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7 -49.4697253 0.261870 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 = 19.2 self-consistency for image 2
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tcpu = 19.6 self-consistency for image 3
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tcpu = 20.0 self-consistency for image 4
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tcpu = 20.4 self-consistency for image 5
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tcpu = 20.8 self-consistency for image 6
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tcpu = 21.3 self-consistency for image 7
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activation energy (->) = 0.242973 eV
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activation energy (<-) = 0.242973 eV
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image energy (eV) error (eV/A) frozen
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1 -49.5015717 0.010102 T
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2 -49.4777667 0.315827 F
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3 -49.4129955 0.468844 F
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4 -49.3177808 0.698832 F
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5 -49.2585989 0.610441 F
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6 -49.3692905 0.287422 F
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7 -49.4708241 0.244708 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 = 21.6 self-consistency for image 2
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tcpu = 21.9 self-consistency for image 3
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tcpu = 22.3 self-consistency for image 4
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tcpu = 22.7 self-consistency for image 5
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tcpu = 23.1 self-consistency for image 6
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tcpu = 23.5 self-consistency for image 7
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activation energy (->) = 0.213958 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 -49.5015717 0.010102 T
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2 -49.4807003 0.205804 F
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3 -49.4218483 0.115230 F
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4 -49.3393437 0.201625 F
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5 -49.2876136 0.317567 F
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6 -49.3758196 0.208487 F
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7 -49.4701482 0.159257 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 = 23.9 self-consistency for image 2
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tcpu = 24.2 self-consistency for image 3
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tcpu = 24.5 self-consistency for image 4
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tcpu = 24.9 self-consistency for image 5
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tcpu = 25.2 self-consistency for image 6
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tcpu = 25.6 self-consistency for image 7
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activation energy (->) = 0.207513 eV
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activation energy (<-) = 0.207513 eV
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image energy (eV) error (eV/A) frozen
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1 -49.5015717 0.010102 T
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2 -49.4825891 0.043827 F
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3 -49.4224322 0.112097 F
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4 -49.3427279 0.144238 F
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5 -49.2940592 0.181842 F
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6 -49.3731829 0.120099 F
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7 -49.4705285 0.154401 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 = 26.0 self-consistency for image 2
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tcpu = 26.3 self-consistency for image 3
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tcpu = 26.6 self-consistency for image 4
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tcpu = 26.9 self-consistency for image 5
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tcpu = 27.2 self-consistency for image 6
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tcpu = 27.5 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 -49.5015717 0.010102 T
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2 -49.4823441 0.073924 F
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3 -49.4235218 0.114646 F
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4 -49.3409223 0.105158 F
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5 -49.2959839 0.114970 F
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6 -49.3722141 0.118890 F
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7 -49.4695204 0.042261 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 = 27.9 self-consistency for image 2
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tcpu = 28.2 self-consistency for image 3
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tcpu = 28.6 self-consistency for image 4
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tcpu = 29.0 self-consistency for image 5
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tcpu = 29.4 self-consistency for image 6
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tcpu = 29.8 self-consistency for image 7
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activation energy (->) = 0.226195 eV
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activation energy (<-) = 0.226195 eV
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image energy (eV) error (eV/A) frozen
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1 -49.5015717 0.010102 T
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2 -49.4835928 0.333158 F
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3 -49.4234776 0.134636 F
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4 -49.3386091 0.507524 F
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5 -49.2753767 0.509529 F
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6 -49.3632521 0.177224 F
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7 -49.4648984 0.233015 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 = 30.2 self-consistency for image 2
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tcpu = 30.5 self-consistency for image 3
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tcpu = 30.8 self-consistency for image 4
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tcpu = 31.2 self-consistency for image 5
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tcpu = 31.6 self-consistency for image 6
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tcpu = 32.0 self-consistency for image 7
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activation energy (->) = 0.204238 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 -49.5015717 0.010102 T
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2 -49.4828125 0.041647 F
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3 -49.4234575 0.086376 F
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4 -49.3412868 0.011615 F
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5 -49.2973337 0.018978 F
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6 -49.3703587 0.021462 F
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7 -49.4686958 0.053531 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 = 32.4 self-consistency for image 2
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tcpu = 32.7 self-consistency for image 3
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tcpu = 32.9 self-consistency for image 4
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tcpu = 33.2 self-consistency for image 5
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tcpu = 33.5 self-consistency for image 6
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tcpu = 33.9 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 -49.5015717 0.010102 T
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2 -49.4826625 0.053175 F
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3 -49.4226077 0.013441 F
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4 -49.3414944 0.040408 F
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5 -49.2973469 0.007053 F
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6 -49.3707827 0.030993 F
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7 -49.4684935 0.004573 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 = 34.2 self-consistency for image 2
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tcpu = 34.4 self-consistency for image 3
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tcpu = 34.7 self-consistency for image 4
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tcpu = 35.0 self-consistency for image 5
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tcpu = 35.2 self-consistency for image 6
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tcpu = 35.5 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 -49.5015717 0.010102 T
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2 -49.4825487 0.026366 F
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3 -49.4226357 0.037509 F
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4 -49.3410663 0.009522 F
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5 -49.2973347 0.016176 F
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6 -49.3702980 0.001932 F
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7 -49.4684193 0.016385 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 : 35.72s CPU time, 37.99s wall time
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init_run : 5.57s CPU ( 92 calls, 0.061 s avg)
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electrons : 23.35s CPU ( 92 calls, 0.254 s avg)
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update_pot : 2.87s CPU ( 84 calls, 0.034 s avg)
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forces : 0.71s CPU ( 92 calls, 0.008 s avg)
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Called by init_run:
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wfcinit : 0.02s CPU ( 92 calls, 0.000 s avg)
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potinit : 2.00s CPU ( 92 calls, 0.022 s avg)
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Called by electrons:
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c_bands : 3.37s CPU ( 738 calls, 0.005 s avg)
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sum_band : 3.32s CPU ( 738 calls, 0.005 s avg)
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v_of_rho : 16.02s CPU ( 900 calls, 0.018 s avg)
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newd : 0.58s CPU ( 816 calls, 0.001 s avg)
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mix_rho : 0.91s 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 : 3.28s CPU ( 1476 calls, 0.002 s avg)
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Called by *egterg:
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h_psi : 2.50s CPU ( 3851 calls, 0.001 s avg)
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s_psi : 0.05s CPU ( 4007 calls, 0.000 s avg)
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g_psi : 0.11s CPU ( 2359 calls, 0.000 s avg)
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rdiaghg : 0.32s CPU ( 3639 calls, 0.000 s avg)
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Called by h_psi:
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add_vuspsi : 0.04s CPU ( 3851 calls, 0.000 s avg)
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General routines
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calbec : 0.09s CPU ( 6375 calls, 0.000 s avg)
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cft3 : 3.90s CPU ( 24716 calls, 0.000 s avg)
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cft3s : 3.13s CPU ( 28646 calls, 0.000 s avg)
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interpolate : 1.23s 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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