From d43659762f87f44657f09ec9d056f32a692bffea Mon Sep 17 00:00:00 2001 From: dalcorso Date: Mon, 8 Oct 2007 11:13:52 +0000 Subject: [PATCH] Example 35 has been moved to example 24. Removing the files for the directory example35. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4326 c92efa57-630b-4861-b058-cf58834340f0 --- examples/example35/reference/ni.nscf.out | 615 ------------------- examples/example35/reference/ni.phX.out | 363 ------------ examples/example35/reference/ni.scf.out | 623 ------------------- examples/example35/reference/ni_so.nscf.out | 619 ------------------- examples/example35/reference/ni_so.phG.out | 317 ---------- examples/example35/reference/ni_so.phX.out | 358 ----------- examples/example35/reference/ni_so.scf.out | 627 -------------------- examples/example35/reference/pt.nscf.out | 205 ------- examples/example35/reference/pt.phG.out | 238 -------- examples/example35/reference/pt.phX.out | 254 -------- examples/example35/reference/pt.scf.out | 290 --------- 11 files changed, 4509 deletions(-) delete mode 100644 examples/example35/reference/ni.nscf.out delete mode 100644 examples/example35/reference/ni.phX.out delete mode 100644 examples/example35/reference/ni.scf.out delete mode 100644 examples/example35/reference/ni_so.nscf.out delete mode 100644 examples/example35/reference/ni_so.phG.out delete mode 100644 examples/example35/reference/ni_so.phX.out delete mode 100644 examples/example35/reference/ni_so.scf.out delete mode 100644 examples/example35/reference/pt.nscf.out delete mode 100644 examples/example35/reference/pt.phG.out delete mode 100644 examples/example35/reference/pt.phX.out delete mode 100644 examples/example35/reference/pt.scf.out diff --git a/examples/example35/reference/ni.nscf.out b/examples/example35/reference/ni.nscf.out deleted file mode 100644 index 465325c37..000000000 --- a/examples/example35/reference/ni.nscf.out +++ /dev/null @@ -1,615 +0,0 @@ - - Program PWSCF v.3.2cvs starts ... - Today is 3Sep2007 at 9:52: 0 - - Parallel version (MPI) - - Number of processors in use: 1 - - Ultrasoft (Vanderbilt) Pseudopotentials - - Current dimensions of program pwscf are: - - ntypx = 10 npk = 40000 lmax = 3 - nchix = 6 ndmx = 2500 nbrx = 14 nqfx = 8 - - Fixed quantization axis for GGA: 0.000000 1.000000 0.000000 - - Planes per process (thick) : nr3 = 27 npp = 27 ncplane = 729 - Planes per process (smooth): nr3s= 15 npps= 15 ncplanes= 225 - - Proc/ planes cols G planes cols G columns G - Pool (dense grid) (smooth grid) (wavefct grid) - 1 27 451 6423 15 163 1411 85 531 - - Generating pointlists ... - new r_m : 0.2917 - - - bravais-lattice index = 2 - lattice parameter (a_0) = 6.6500 a.u. - unit-cell volume = 73.5199 (a.u.)^3 - number of atoms/cell = 1 - number of atomic types = 1 - number of electrons = 10.00 - number of Kohn-Sham states= 18 - kinetic-energy cutoff = 27.0000 Ry - charge density cutoff = 300.0000 Ry - convergence threshold = 1.0E-12 - mixing beta = 0.7000 - number of iterations used = 8 plain mixing - Exchange-correlation = SLA PW PBX PBC (1434) - Noncollinear calculation without spin-orbit - - - celldm(1)= 6.650000 celldm(2)= 0.000000 celldm(3)= 0.000000 - celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 - - crystal axes: (cart. coord. in units of a_0) - a(1) = ( -0.500000 0.000000 0.500000 ) - a(2) = ( 0.000000 0.500000 0.500000 ) - a(3) = ( -0.500000 0.500000 0.000000 ) - - reciprocal axes: (cart. coord. in units 2 pi/a_0) - b(1) = ( -1.000000 -1.000000 1.000000 ) - b(2) = ( 1.000000 1.000000 1.000000 ) - b(3) = ( -1.000000 1.000000 -1.000000 ) - - - PseudoPot. # 1 for Ni read from file NisrPBE.RRKJ3.UPF - Pseudo is Ultrasoft + core correction, Zval = 10.0 - Using radial grid of 1195 points, 6 beta functions with: - l(1) = 0 - l(2) = 0 - l(3) = 1 - l(4) = 1 - l(5) = 2 - l(6) = 2 - Q(r) pseudized with 0 coefficients - - - atomic species valence mass pseudopotential - Ni 10.00 58.69340 Ni( 1.00) - - 8 Sym.Ops. (with inversion) - - - Cartesian axes - - site n. atom positions (a_0 units) - 1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) - - number of k points= 64 gaussian broad. (Ry)= 0.0200 ngauss = 1 - cart. coord. in units 2pi/a_0 - k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500 - k( 2) = ( -0.1250000 0.1250000 1.1250000), wk = 0.0000000 - k( 3) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0312500 - k( 4) = ( -0.3750000 0.3750000 0.8750000), wk = 0.0000000 - k( 5) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0312500 - k( 6) = ( 0.3750000 -0.3750000 1.6250000), wk = 0.0000000 - k( 7) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0312500 - k( 8) = ( 0.1250000 -0.1250000 1.3750000), wk = 0.0000000 - k( 9) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0312500 - k( 10) = ( -0.1250000 0.6250000 1.1250000), wk = 0.0000000 - k( 11) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0312500 - k( 12) = ( 0.6250000 -0.1250000 1.8750000), wk = 0.0000000 - k( 13) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0312500 - k( 14) = ( 0.3750000 0.1250000 1.6250000), wk = 0.0000000 - k( 15) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0312500 - k( 16) = ( -0.1250000 -0.8750000 1.1250000), wk = 0.0000000 - k( 17) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500 - k( 18) = ( -0.3750000 0.3750000 1.3750000), wk = 0.0000000 - k( 19) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0312500 - k( 20) = ( 0.3750000 -0.3750000 2.1250000), wk = 0.0000000 - k( 21) = ( -0.1250000 -0.3750000 -0.3750000), wk = 0.0312500 - k( 22) = ( -0.1250000 -0.3750000 0.6250000), wk = 0.0000000 - k( 23) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0312500 - k( 24) = ( 0.3750000 -0.1250000 1.3750000), wk = 0.0000000 - k( 25) = ( 0.6250000 0.3750000 0.3750000), wk = 0.0312500 - k( 26) = ( 0.6250000 0.3750000 1.3750000), wk = 0.0000000 - k( 27) = ( -0.3750000 0.6250000 -0.3750000), wk = 0.0312500 - k( 28) = ( -0.3750000 0.6250000 0.6250000), wk = 0.0000000 - k( 29) = ( 0.3750000 0.1250000 0.1250000), wk = 0.0312500 - k( 30) = ( 0.3750000 0.1250000 1.1250000), wk = 0.0000000 - k( 31) = ( -0.1250000 0.3750000 -0.1250000), wk = 0.0312500 - k( 32) = ( -0.1250000 0.3750000 0.8750000), wk = 0.0000000 - k( 33) = ( 0.6250000 -0.1250000 -0.1250000), wk = 0.0312500 - k( 34) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0000000 - k( 35) = ( 0.1250000 0.1250000 0.6250000), wk = 0.0312500 - k( 36) = ( 0.1250000 0.1250000 1.6250000), wk = 0.0000000 - k( 37) = ( -0.1250000 0.6250000 -0.8750000), wk = 0.0312500 - k( 38) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0000000 - k( 39) = ( 0.8750000 0.1250000 0.6250000), wk = 0.0312500 - k( 40) = ( 0.8750000 0.1250000 1.6250000), wk = 0.0000000 - k( 41) = ( -0.6250000 0.8750000 -0.1250000), wk = 0.0312500 - k( 42) = ( -0.6250000 0.8750000 0.8750000), wk = 0.0000000 - k( 43) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0312500 - k( 44) = ( -0.1250000 0.8750000 1.6250000), wk = 0.0000000 - k( 45) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0312500 - k( 46) = ( 0.8750000 0.6250000 0.8750000), wk = 0.0000000 - k( 47) = ( 0.1250000 0.3750000 -0.6250000), wk = 0.0312500 - k( 48) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0000000 - k( 49) = ( 0.6250000 -0.1250000 0.3750000), wk = 0.0312500 - k( 50) = ( 0.6250000 -0.1250000 1.3750000), wk = 0.0000000 - k( 51) = ( -0.3750000 0.6250000 0.1250000), wk = 0.0312500 - k( 52) = ( -0.3750000 0.6250000 1.1250000), wk = 0.0000000 - k( 53) = ( 0.1250000 0.6250000 0.3750000), wk = 0.0312500 - k( 54) = ( 0.1250000 0.6250000 1.3750000), wk = 0.0000000 - k( 55) = ( 0.6250000 0.3750000 0.1250000), wk = 0.0312500 - k( 56) = ( 0.6250000 0.3750000 1.1250000), wk = 0.0000000 - k( 57) = ( -0.8750000 -0.1250000 -0.1250000), wk = 0.0312500 - k( 58) = ( -0.8750000 -0.1250000 0.8750000), wk = 0.0000000 - k( 59) = ( 0.1250000 0.1250000 -0.8750000), wk = 0.0312500 - k( 60) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0000000 - k( 61) = ( 1.1250000 0.3750000 0.3750000), wk = 0.0312500 - k( 62) = ( 1.1250000 0.3750000 1.3750000), wk = 0.0000000 - k( 63) = ( -0.3750000 1.1250000 -0.3750000), wk = 0.0312500 - k( 64) = ( -0.3750000 1.1250000 0.6250000), wk = 0.0000000 - - G cutoff = 336.0507 ( 6423 G-vectors) FFT grid: ( 27, 27, 27) - G cutoff = 120.9783 ( 1411 G-vectors) smooth grid: ( 15, 15, 15) - - Largest allocated arrays est. size (Mb) dimensions - Kohn-Sham Wavefunctions 0.10 Mb ( 358, 18) - NL pseudopotentials 0.05 Mb ( 179, 18) - Each V/rho on FFT grid 0.30 Mb ( 19683) - Each G-vector array 0.05 Mb ( 6423) - G-vector shells 0.00 Mb ( 115) - Largest temporary arrays est. size (Mb) dimensions - Auxiliary wavefunctions 0.39 Mb ( 358, 72) - Each subspace H/S matrix 0.08 Mb ( 72, 72) - Each matrix 0.01 Mb ( 18, 2, 18) - Arrays for rho mixing 2.40 Mb ( 19683, 8) - - Check: negative/imaginary core charge= -0.000003 0.000000 - - The potential is recalculated from file : - ni.save/charge-density.xml - - it, count: 1 0 0 - 1.000000 2.000000 3.000000 - Starting wfc are 12 atomic + 6 random wfc - - total cpu time spent up to now is 1.38 secs - - per-process dynamical memory: 9.9 Mb - - Band Structure Calculation - Davidson diagonalization with overlap - - ethr = 1.00E-14, avg # of iterations = 28.1 - - total cpu time spent up to now is 24.51 secs - - End of band structure calculation - - k =-0.1250 0.1250 0.1250 band energies (ev): - - 5.8296 5.8683 11.6052 11.8642 11.8642 12.4366 12.7215 12.7215 - 12.8886 12.8886 13.5981 13.5981 35.2112 35.2375 38.9935 39.1147 - 41.0504 41.0504 - - k =-0.1250 0.1250 1.1250 band energies (ev): - - 9.7934 10.1904 10.2107 10.8902 12.8990 13.3344 13.6462 13.6562 - 14.1069 14.5737 16.7958 17.0395 24.9838 25.1828 26.3789 26.4760 - 30.0902 30.1097 - - k =-0.3750 0.3750-0.1250 band energies (ev): - - 8.5773 8.6258 11.2766 11.8619 11.9858 12.1586 12.5911 12.7822 - 12.9258 13.5891 13.7025 14.4925 27.1087 27.2775 32.6448 32.7136 - 39.6143 39.6733 - - k =-0.3750 0.3750 0.8750 band energies (ev): - - 10.3879 10.9668 11.0355 11.5121 11.5839 12.2742 12.5297 13.2448 - 13.3026 14.2084 17.7667 18.1052 21.2466 21.5388 27.2404 27.3711 - 34.3327 34.3993 - - k = 0.3750-0.3750 0.6250 band energies (ev): - - 9.6817 10.1809 11.5411 12.0110 12.1397 12.2189 12.7465 12.7884 - 13.5865 14.4617 15.4972 15.8888 20.5120 20.8992 33.7424 33.7517 - 36.0279 36.1004 - - k = 0.3750-0.3750 1.6250 band energies (ev): - - 9.0567 9.3327 11.8540 11.8540 12.3473 12.5974 12.5974 12.6758 - 13.3717 13.3717 14.2191 14.2191 23.0109 23.2869 36.9060 37.0607 - 39.2791 39.2791 - - k = 0.1250-0.1250 0.3750 band energies (ev): - - 7.3386 7.3621 11.2052 11.9908 12.0572 12.1697 12.7219 12.8310 - 13.0120 13.1655 13.4821 13.9156 31.2703 31.3741 36.2521 36.3328 - 36.7616 36.8172 - - k = 0.1250-0.1250 1.3750 band energies (ev): - - 9.3923 9.5439 10.6075 11.3366 12.0724 12.7045 12.7424 13.5104 - 13.5696 13.8115 14.3241 14.5095 28.1597 28.2792 31.5048 31.5767 - 32.3310 32.3887 - - k =-0.1250 0.6250 0.1250 band energies (ev): - - 9.3923 9.5439 10.6075 11.3366 12.0724 12.7045 12.7424 13.5104 - 13.5696 13.8115 14.3241 14.5095 28.1597 28.2792 31.5048 31.5767 - 32.3310 32.3887 - - k =-0.1250 0.6250 1.1250 band energies (ev): - - 10.4050 10.6651 10.8829 11.3173 11.6503 12.3389 12.9420 13.5511 - 13.6440 14.5015 19.0484 19.3213 22.3335 22.5356 26.0138 26.1709 - 28.3137 28.4117 - - k = 0.6250-0.1250 0.8750 band energies (ev): - - 10.4050 10.6651 10.8829 11.3173 11.6503 12.3389 12.9420 13.5511 - 13.6440 14.5015 19.0484 19.3213 22.3335 22.5356 26.0138 26.1709 - 28.3137 28.4117 - - k = 0.6250-0.1250 1.8750 band energies (ev): - - 9.3923 9.5439 10.6075 11.3366 12.0724 12.7045 12.7424 13.5104 - 13.5696 13.8115 14.3241 14.5095 28.1597 28.2792 31.5048 31.5767 - 32.3310 32.3887 - - k = 0.3750 0.1250 0.6250 band energies (ev): - - 10.0279 10.3511 11.0771 11.4536 11.6733 12.1537 12.5194 13.2545 - 13.2646 14.1252 15.3298 15.9138 24.1000 24.3089 29.7571 29.8496 - 32.8975 32.9706 - - k = 0.3750 0.1250 1.6250 band energies (ev): - - 8.5773 8.6258 11.2766 11.8619 11.9858 12.1586 12.5911 12.7822 - 12.9258 13.5891 13.7025 14.4925 27.1087 27.2775 32.6448 32.7136 - 39.6143 39.6733 - - k =-0.1250-0.8750 0.1250 band energies (ev): - - 9.7934 10.1904 10.2107 10.8902 12.8990 13.3344 13.6462 13.6562 - 14.1069 14.5737 16.7958 17.0395 24.9838 25.1828 26.3789 26.4760 - 30.0902 30.1097 - - k =-0.1250-0.8750 1.1250 band energies (ev): - - 9.7934 10.1904 10.2107 10.8902 12.8990 13.3344 13.6462 13.6562 - 14.1069 14.5737 16.7958 17.0395 24.9838 25.1828 26.3789 26.4760 - 30.0902 30.1097 - - k =-0.3750 0.3750 0.3750 band energies (ev): - - 9.0567 9.3327 11.8540 11.8540 12.3473 12.5974 12.5974 12.6758 - 13.3717 13.3717 14.2191 14.2191 23.0109 23.2869 36.9060 37.0607 - 39.2791 39.2791 - - k =-0.3750 0.3750 1.3750 band energies (ev): - - 9.6817 10.1809 11.5411 12.0110 12.1397 12.2189 12.7465 12.7884 - 13.5865 14.4617 15.4972 15.8888 20.5120 20.8992 33.7424 33.7517 - 36.0279 36.1004 - - k = 0.3750-0.3750 1.1250 band energies (ev): - - 10.3879 10.9668 11.0355 11.5121 11.5839 12.2742 12.5297 13.2448 - 13.3026 14.2084 17.7667 18.1052 21.2466 21.5388 27.2404 27.3711 - 34.3327 34.3993 - - k = 0.3750-0.3750 2.1250 band energies (ev): - - 8.5773 8.6258 11.2766 11.8619 11.9858 12.1586 12.5911 12.7822 - 12.9258 13.5891 13.7025 14.4925 27.1087 27.2775 32.6448 32.7136 - 39.6143 39.6733 - - k =-0.1250-0.3750-0.3750 band energies (ev): - - 8.5773 8.6258 11.2766 11.8619 11.9858 12.1586 12.5911 12.7822 - 12.9258 13.5891 13.7025 14.4925 27.1087 27.2775 32.6448 32.7136 - 39.6143 39.6733 - - k =-0.1250-0.3750 0.6250 band energies (ev): - - 10.0279 10.3511 11.0771 11.4536 11.6733 12.1537 12.5194 13.2545 - 13.2646 14.1252 15.3298 15.9138 24.1000 24.3089 29.7571 29.8496 - 32.8975 32.9706 - - k = 0.3750-0.1250 0.3750 band energies (ev): - - 8.5773 8.6258 11.2766 11.8619 11.9858 12.1586 12.5911 12.7822 - 12.9258 13.5891 13.7025 14.4925 27.1087 27.2775 32.6448 32.7136 - 39.6143 39.6733 - - k = 0.3750-0.1250 1.3750 band energies (ev): - - 10.0279 10.3511 11.0771 11.4536 11.6733 12.1537 12.5194 13.2545 - 13.2646 14.1252 15.3298 15.9138 24.1000 24.3089 29.7571 29.8496 - 32.8975 32.9706 - - k = 0.6250 0.3750 0.3750 band energies (ev): - - 9.6817 10.1809 11.5411 12.0110 12.1397 12.2189 12.7465 12.7884 - 13.5865 14.4617 15.4972 15.8888 20.5120 20.8992 33.7424 33.7517 - 36.0279 36.1004 - - k = 0.6250 0.3750 1.3750 band energies (ev): - - 9.6817 10.1809 11.5411 12.0110 12.1397 12.2189 12.7465 12.7884 - 13.5865 14.4617 15.4972 15.8888 20.5120 20.8992 33.7424 33.7517 - 36.0279 36.1004 - - k =-0.3750 0.6250-0.3750 band energies (ev): - - 9.6817 10.1809 11.5411 12.0110 12.1397 12.2189 12.7465 12.7884 - 13.5865 14.4617 15.4972 15.8888 20.5120 20.8992 33.7424 33.7517 - 36.0279 36.1004 - - k =-0.3750 0.6250 0.6250 band energies (ev): - - 9.6817 10.1809 11.5411 12.0110 12.1397 12.2189 12.7465 12.7884 - 13.5865 14.4617 15.4972 15.8888 20.5120 20.8992 33.7424 33.7517 - 36.0279 36.1004 - - k = 0.3750 0.1250 0.1250 band energies (ev): - - 7.3386 7.3621 11.2052 11.9908 12.0572 12.1697 12.7219 12.8310 - 13.0120 13.1655 13.4821 13.9156 31.2703 31.3741 36.2521 36.3328 - 36.7616 36.8172 - - k = 0.3750 0.1250 1.1250 band energies (ev): - - 10.4050 10.6651 10.8829 11.3173 11.6503 12.3389 12.9420 13.5511 - 13.6440 14.5015 19.0484 19.3213 22.3335 22.5356 26.0138 26.1709 - 28.3137 28.4117 - - k =-0.1250 0.3750-0.1250 band energies (ev): - - 7.3386 7.3621 11.2052 11.9908 12.0572 12.1697 12.7219 12.8310 - 13.0120 13.1655 13.4821 13.9156 31.2703 31.3741 36.2521 36.3328 - 36.7616 36.8172 - - k =-0.1250 0.3750 0.8750 band energies (ev): - - 10.4050 10.6651 10.8829 11.3173 11.6503 12.3389 12.9420 13.5511 - 13.6440 14.5015 19.0484 19.3213 22.3335 22.5356 26.0138 26.1709 - 28.3137 28.4117 - - k = 0.6250-0.1250-0.1250 band energies (ev): - - 9.3923 9.5439 10.6075 11.3366 12.0724 12.7045 12.7424 13.5104 - 13.5696 13.8115 14.3241 14.5095 28.1597 28.2792 31.5048 31.5767 - 32.3310 32.3887 - - k = 0.6250-0.1250 0.8750 band energies (ev): - - 10.4050 10.6651 10.8829 11.3173 11.6503 12.3389 12.9420 13.5511 - 13.6440 14.5015 19.0484 19.3213 22.3335 22.5356 26.0138 26.1709 - 28.3137 28.4117 - - k = 0.1250 0.1250 0.6250 band energies (ev): - - 9.3923 9.5439 10.6075 11.3366 12.0724 12.7045 12.7424 13.5104 - 13.5696 13.8115 14.3241 14.5095 28.1597 28.2792 31.5048 31.5767 - 32.3310 32.3887 - - k = 0.1250 0.1250 1.6250 band energies (ev): - - 7.3386 7.3621 11.2052 11.9908 12.0572 12.1697 12.7219 12.8310 - 13.0120 13.1655 13.4821 13.9156 31.2703 31.3741 36.2521 36.3328 - 36.7616 36.8172 - - k =-0.1250 0.6250-0.8750 band energies (ev): - - 10.4050 10.6651 10.8829 11.3173 11.6503 12.3389 12.9420 13.5511 - 13.6440 14.5015 19.0484 19.3213 22.3335 22.5356 26.0138 26.1709 - 28.3137 28.4117 - - k =-0.1250 0.6250 0.1250 band energies (ev): - - 9.3923 9.5439 10.6075 11.3366 12.0724 12.7045 12.7424 13.5104 - 13.5696 13.8115 14.3241 14.5095 28.1597 28.2792 31.5048 31.5767 - 32.3310 32.3887 - - k = 0.8750 0.1250 0.6250 band energies (ev): - - 10.4050 10.6651 10.8829 11.3173 11.6503 12.3389 12.9420 13.5511 - 13.6440 14.5015 19.0484 19.3213 22.3335 22.5356 26.0138 26.1709 - 28.3137 28.4117 - - k = 0.8750 0.1250 1.6250 band energies (ev): - - 10.4050 10.6651 10.8829 11.3173 11.6503 12.3389 12.9420 13.5511 - 13.6440 14.5015 19.0484 19.3213 22.3335 22.5356 26.0138 26.1709 - 28.3137 28.4117 - - k =-0.6250 0.8750-0.1250 band energies (ev): - - 10.4050 10.6651 10.8829 11.3173 11.6503 12.3389 12.9420 13.5511 - 13.6440 14.5015 19.0484 19.3213 22.3335 22.5356 26.0138 26.1709 - 28.3137 28.4117 - - k =-0.6250 0.8750 0.8750 band energies (ev): - - 7.3386 7.3621 11.2052 11.9908 12.0572 12.1697 12.7219 12.8310 - 13.0120 13.1655 13.4821 13.9156 31.2703 31.3741 36.2521 36.3328 - 36.7616 36.8172 - - k =-0.1250 0.8750 0.6250 band energies (ev): - - 10.4050 10.6651 10.8829 11.3173 11.6503 12.3389 12.9420 13.5511 - 13.6440 14.5015 19.0484 19.3213 22.3335 22.5356 26.0138 26.1709 - 28.3137 28.4117 - - k =-0.1250 0.8750 1.6250 band energies (ev): - - 10.4050 10.6651 10.8829 11.3173 11.6503 12.3389 12.9420 13.5511 - 13.6440 14.5015 19.0484 19.3213 22.3335 22.5356 26.0138 26.1709 - 28.3137 28.4117 - - k = 0.8750 0.6250-0.1250 band energies (ev): - - 10.4050 10.6651 10.8829 11.3173 11.6503 12.3389 12.9420 13.5511 - 13.6440 14.5015 19.0484 19.3213 22.3335 22.5356 26.0138 26.1709 - 28.3137 28.4117 - - k = 0.8750 0.6250 0.8750 band energies (ev): - - 7.3386 7.3621 11.2052 11.9908 12.0572 12.1697 12.7219 12.8310 - 13.0120 13.1655 13.4821 13.9156 31.2703 31.3741 36.2521 36.3328 - 36.7616 36.8172 - - k = 0.1250 0.3750-0.6250 band energies (ev): - - 10.0279 10.3511 11.0771 11.4536 11.6733 12.1537 12.5194 13.2545 - 13.2646 14.1252 15.3298 15.9138 24.1000 24.3089 29.7571 29.8496 - 32.8975 32.9706 - - k = 0.1250 0.3750 0.3750 band energies (ev): - - 8.5773 8.6258 11.2766 11.8619 11.9858 12.1586 12.5911 12.7822 - 12.9258 13.5891 13.7025 14.4925 27.1087 27.2775 32.6448 32.7136 - 39.6143 39.6733 - - k = 0.6250-0.1250 0.3750 band energies (ev): - - 10.0279 10.3511 11.0771 11.4536 11.6733 12.1537 12.5194 13.2545 - 13.2646 14.1252 15.3298 15.9138 24.1000 24.3089 29.7571 29.8496 - 32.8975 32.9706 - - k = 0.6250-0.1250 1.3750 band energies (ev): - - 10.3879 10.9668 11.0355 11.5121 11.5839 12.2742 12.5297 13.2448 - 13.3026 14.2084 17.7667 18.1052 21.2466 21.5388 27.2404 27.3711 - 34.3327 34.3993 - - k =-0.3750 0.6250 0.1250 band energies (ev): - - 10.0279 10.3511 11.0771 11.4536 11.6733 12.1537 12.5194 13.2545 - 13.2646 14.1252 15.3298 15.9138 24.1000 24.3089 29.7571 29.8496 - 32.8975 32.9706 - - k =-0.3750 0.6250 1.1250 band energies (ev): - - 10.0279 10.3511 11.0771 11.4536 11.6733 12.1537 12.5194 13.2545 - 13.2646 14.1252 15.3298 15.9138 24.1000 24.3089 29.7571 29.8496 - 32.8975 32.9706 - - k = 0.1250 0.6250 0.3750 band energies (ev): - - 10.0279 10.3511 11.0771 11.4536 11.6733 12.1537 12.5194 13.2545 - 13.2646 14.1252 15.3298 15.9138 24.1000 24.3089 29.7571 29.8496 - 32.8975 32.9706 - - k = 0.1250 0.6250 1.3750 band energies (ev): - - 10.3879 10.9668 11.0355 11.5121 11.5839 12.2742 12.5297 13.2448 - 13.3026 14.2084 17.7667 18.1052 21.2466 21.5388 27.2404 27.3711 - 34.3327 34.3993 - - k = 0.6250 0.3750 0.1250 band energies (ev): - - 10.0279 10.3511 11.0771 11.4536 11.6733 12.1537 12.5194 13.2545 - 13.2646 14.1252 15.3298 15.9138 24.1000 24.3089 29.7571 29.8496 - 32.8975 32.9706 - - k = 0.6250 0.3750 1.1250 band energies (ev): - - 10.0279 10.3511 11.0771 11.4536 11.6733 12.1537 12.5194 13.2545 - 13.2646 14.1252 15.3298 15.9138 24.1000 24.3089 29.7571 29.8496 - 32.8975 32.9706 - - k =-0.8750-0.1250-0.1250 band energies (ev): - - 9.7934 10.1904 10.2107 10.8902 12.8990 13.3344 13.6462 13.6562 - 14.1069 14.5737 16.7958 17.0395 24.9838 25.1828 26.3789 26.4760 - 30.0902 30.1097 - - k =-0.8750-0.1250 0.8750 band energies (ev): - - 9.7934 10.1904 10.2107 10.8902 12.8990 13.3344 13.6462 13.6562 - 14.1069 14.5737 16.7958 17.0395 24.9838 25.1828 26.3789 26.4760 - 30.0902 30.1097 - - k = 0.1250 0.1250-0.8750 band energies (ev): - - 9.7934 10.1904 10.2107 10.8902 12.8990 13.3344 13.6462 13.6562 - 14.1069 14.5737 16.7958 17.0395 24.9838 25.1828 26.3789 26.4760 - 30.0902 30.1097 - - k = 0.1250 0.1250 0.1250 band energies (ev): - - 5.8296 5.8683 11.6052 11.8642 11.8642 12.4366 12.7215 12.7215 - 12.8886 12.8886 13.5981 13.5981 35.2112 35.2375 38.9935 39.1147 - 41.0504 41.0504 - - k = 1.1250 0.3750 0.3750 band energies (ev): - - 10.3879 10.9668 11.0355 11.5121 11.5839 12.2742 12.5297 13.2448 - 13.3026 14.2084 17.7667 18.1052 21.2466 21.5388 27.2404 27.3711 - 34.3327 34.3993 - - k = 1.1250 0.3750 1.3750 band energies (ev): - - 10.0279 10.3511 11.0771 11.4536 11.6733 12.1537 12.5194 13.2545 - 13.2646 14.1252 15.3298 15.9138 24.1000 24.3089 29.7571 29.8496 - 32.8975 32.9706 - - k =-0.3750 1.1250-0.3750 band energies (ev): - - 10.3879 10.9668 11.0355 11.5121 11.5839 12.2742 12.5297 13.2448 - 13.3026 14.2084 17.7667 18.1052 21.2466 21.5388 27.2404 27.3711 - 34.3327 34.3993 - - k =-0.3750 1.1250 0.6250 band energies (ev): - - 10.0279 10.3511 11.0771 11.4536 11.6733 12.1537 12.5194 13.2545 - 13.2646 14.1252 15.3298 15.9138 24.1000 24.3089 29.7571 29.8496 - 32.8975 32.9706 - - the Fermi energy is 14.2761 ev - - Writing output data file ni.save - - PWSCF : 24.59s CPU time, 24.98s wall time - - init_run : 1.33s CPU - electrons : 23.13s CPU - - - electrons : 23.13s CPU - c_bands : 23.12s CPU - v_of_rho : 0.07s CPU - v_h : 0.00s CPU - v_xc : 0.07s CPU - newd : 0.05s CPU - - c_bands : 23.12s CPU - init_us_2 : 0.01s CPU ( 64 calls, 0.000 s avg) - cegterg : 22.37s CPU ( 137 calls, 0.163 s avg) - - - wfcrot : 0.66s CPU ( 64 calls, 0.010 s avg) - cegterg : 22.37s CPU ( 137 calls, 0.163 s avg) - h_psi : 14.01s CPU ( 2000 calls, 0.007 s avg) - g_psi : 0.55s CPU ( 1799 calls, 0.000 s avg) - overlap : 1.36s CPU ( 1799 calls, 0.001 s avg) - diaghg : 4.48s CPU ( 1863 calls, 0.002 s avg) - update : 0.90s CPU ( 1799 calls, 0.000 s avg) - last : 0.84s CPU ( 549 calls, 0.002 s avg) - - h_psi : 14.01s CPU ( 2000 calls, 0.007 s avg) - init : 0.30s CPU ( 2000 calls, 0.000 s avg) - firstfft : 5.90s CPU ( 28872 calls, 0.000 s avg) - secondfft : 6.48s CPU ( 28872 calls, 0.000 s avg) - add_vuspsi : 0.36s CPU ( 2000 calls, 0.000 s avg) - s_psi : 0.40s CPU ( 2000 calls, 0.000 s avg) - - General routines - ccalbec : 0.26s CPU ( 2000 calls, 0.000 s avg) - cft3 : 0.04s CPU ( 31 calls, 0.001 s avg) - cft3s : 10.26s CPU ( 115492 calls, 0.000 s avg) - interpolate : 0.01s CPU ( 4 calls, 0.002 s avg) - davcio : 0.00s CPU ( 64 calls, 0.000 s avg) - - Parallel routines diff --git a/examples/example35/reference/ni.phX.out b/examples/example35/reference/ni.phX.out deleted file mode 100644 index 612d87362..000000000 --- a/examples/example35/reference/ni.phX.out +++ /dev/null @@ -1,363 +0,0 @@ - - Program PHONON v.3.2cvs starts ... - Today is 3Sep2007 at 9:52:25 - - Parallel version (MPI) - - Number of processors in use: 1 - - Ultrasoft (Vanderbilt) Pseudopotentials - - Planes per process (thick) : nr3 = 27 npp = 27 ncplane = 729 - Planes per process (smooth): nr3s= 15 npps= 15 ncplanes= 225 - - Proc/ planes cols G planes cols G columns G - Pool (dense grid) (smooth grid) (wavefct grid) - 1 27 451 6423 15 163 1411 85 531 - - - Check: negative/imaginary core charge= -0.000003 0.000000 - it, count: 1 0 0 - 1.000000 2.000000 3.000000 - - Fixed quantization axis for GGA: 0.000000 1.000000 0.000000 - it, count: 1 0 0 - 1.000000 2.000000 3.000000 - - - - bravais-lattice index = 2 - lattice parameter (a_0) = 6.6500 a.u. - unit-cell volume = 73.5199 (a.u.)^3 - number of atoms/cell = 1 - number of atomic types = 1 - kinetic-energy cut-off = 27.0000 Ry - charge density cut-off = 300.0000 Ry - convergence threshold = 1.0E-16 - beta = 0.7000 - number of iterations used = 4 - Exchange-correlation = SLA PW PBX PBC (1434) - Noncollinear calculation without spin-orbit - - celldm(1)= 6.65000 celldm(2)= 0.00000 celldm(3)= 0.00000 - celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 - - crystal axes: (cart. coord. in units of a_0) - a(1) = ( -0.5000 0.0000 0.5000 ) - a(2) = ( 0.0000 0.5000 0.5000 ) - a(3) = ( -0.5000 0.5000 0.0000 ) - - reciprocal axes: (cart. coord. in units 2 pi/a_0) - b(1) = ( -1.0000 -1.0000 1.0000 ) - b(2) = ( 1.0000 1.0000 1.0000 ) - b(3) = ( -1.0000 1.0000 -1.0000 ) - - - Atoms inside the unit cell: - - Cartesian axes - - site n. atom mass positions (a_0 units) - 1 Ni 58.6934 tau( 1) = ( 0.00000 0.00000 0.00000 ) - - Computing dynamical matrix for - q = ( 0.00000 0.00000 1.00000 ) - - 9 Sym.Ops. (with q -> -q+G ) - - - G cutoff = 336.0507 ( 6423 G-vectors) FFT grid: ( 27, 27, 27) - G cutoff = 120.9783 ( 1411 G-vectors) smooth grid: ( 15, 15, 15) - number of k points= 64 gaussian broad. (Ry)= 0.0200 ngauss = 1 - cart. coord. in units 2pi/a_0 - k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500 - k( 2) = ( -0.1250000 0.1250000 1.1250000), wk = 0.0000000 - k( 3) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0312500 - k( 4) = ( -0.3750000 0.3750000 0.8750000), wk = 0.0000000 - k( 5) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0312500 - k( 6) = ( 0.3750000 -0.3750000 1.6250000), wk = 0.0000000 - k( 7) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0312500 - k( 8) = ( 0.1250000 -0.1250000 1.3750000), wk = 0.0000000 - k( 9) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0312500 - k( 10) = ( -0.1250000 0.6250000 1.1250000), wk = 0.0000000 - k( 11) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0312500 - k( 12) = ( 0.6250000 -0.1250000 1.8750000), wk = 0.0000000 - k( 13) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0312500 - k( 14) = ( 0.3750000 0.1250000 1.6250000), wk = 0.0000000 - k( 15) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0312500 - k( 16) = ( -0.1250000 -0.8750000 1.1250000), wk = 0.0000000 - k( 17) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500 - k( 18) = ( -0.3750000 0.3750000 1.3750000), wk = 0.0000000 - k( 19) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0312500 - k( 20) = ( 0.3750000 -0.3750000 2.1250000), wk = 0.0000000 - k( 21) = ( -0.1250000 -0.3750000 -0.3750000), wk = 0.0312500 - k( 22) = ( -0.1250000 -0.3750000 0.6250000), wk = 0.0000000 - k( 23) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0312500 - k( 24) = ( 0.3750000 -0.1250000 1.3750000), wk = 0.0000000 - k( 25) = ( 0.6250000 0.3750000 0.3750000), wk = 0.0312500 - k( 26) = ( 0.6250000 0.3750000 1.3750000), wk = 0.0000000 - k( 27) = ( -0.3750000 0.6250000 -0.3750000), wk = 0.0312500 - k( 28) = ( -0.3750000 0.6250000 0.6250000), wk = 0.0000000 - k( 29) = ( 0.3750000 0.1250000 0.1250000), wk = 0.0312500 - k( 30) = ( 0.3750000 0.1250000 1.1250000), wk = 0.0000000 - k( 31) = ( -0.1250000 0.3750000 -0.1250000), wk = 0.0312500 - k( 32) = ( -0.1250000 0.3750000 0.8750000), wk = 0.0000000 - k( 33) = ( 0.6250000 -0.1250000 -0.1250000), wk = 0.0312500 - k( 34) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0000000 - k( 35) = ( 0.1250000 0.1250000 0.6250000), wk = 0.0312500 - k( 36) = ( 0.1250000 0.1250000 1.6250000), wk = 0.0000000 - k( 37) = ( -0.1250000 0.6250000 -0.8750000), wk = 0.0312500 - k( 38) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0000000 - k( 39) = ( 0.8750000 0.1250000 0.6250000), wk = 0.0312500 - k( 40) = ( 0.8750000 0.1250000 1.6250000), wk = 0.0000000 - k( 41) = ( -0.6250000 0.8750000 -0.1250000), wk = 0.0312500 - k( 42) = ( -0.6250000 0.8750000 0.8750000), wk = 0.0000000 - k( 43) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0312500 - k( 44) = ( -0.1250000 0.8750000 1.6250000), wk = 0.0000000 - k( 45) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0312500 - k( 46) = ( 0.8750000 0.6250000 0.8750000), wk = 0.0000000 - k( 47) = ( 0.1250000 0.3750000 -0.6250000), wk = 0.0312500 - k( 48) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0000000 - k( 49) = ( 0.6250000 -0.1250000 0.3750000), wk = 0.0312500 - k( 50) = ( 0.6250000 -0.1250000 1.3750000), wk = 0.0000000 - k( 51) = ( -0.3750000 0.6250000 0.1250000), wk = 0.0312500 - k( 52) = ( -0.3750000 0.6250000 1.1250000), wk = 0.0000000 - k( 53) = ( 0.1250000 0.6250000 0.3750000), wk = 0.0312500 - k( 54) = ( 0.1250000 0.6250000 1.3750000), wk = 0.0000000 - k( 55) = ( 0.6250000 0.3750000 0.1250000), wk = 0.0312500 - k( 56) = ( 0.6250000 0.3750000 1.1250000), wk = 0.0000000 - k( 57) = ( -0.8750000 -0.1250000 -0.1250000), wk = 0.0312500 - k( 58) = ( -0.8750000 -0.1250000 0.8750000), wk = 0.0000000 - k( 59) = ( 0.1250000 0.1250000 -0.8750000), wk = 0.0312500 - k( 60) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0000000 - k( 61) = ( 1.1250000 0.3750000 0.3750000), wk = 0.0312500 - k( 62) = ( 1.1250000 0.3750000 1.3750000), wk = 0.0000000 - k( 63) = ( -0.3750000 1.1250000 -0.3750000), wk = 0.0312500 - k( 64) = ( -0.3750000 1.1250000 0.6250000), wk = 0.0000000 - - PseudoPot. # 1 for Ni read from file NisrPBE.RRKJ3.UPF - Pseudo is Ultrasoft + core correction, Zval = 10.0 - Using radial grid of 1195 points, 6 beta functions with: - l(1) = 0 - l(2) = 0 - l(3) = 1 - l(4) = 1 - l(5) = 2 - l(6) = 2 - Q(r) pseudized with 0 coefficients - - - - Atomic displacements: - There are 3 irreducible representations - - Representation 1 1 modes - To be done - - Representation 2 1 modes - To be done - - Representation 3 1 modes - To be done - PHONON : 5.00s CPU time, 5.06s wall time - - - Alpha used in Ewald sum = 2.8000 - it, count: 1 0 0 - 1.000000 2.000000 3.000000 - - - Representation # 1 mode # 1 - - Self-consistent Calculation - - iter # 1 total cpu time : 7.7 secs av.it.: 5.1 - thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.581E-04 - - iter # 2 total cpu time : 9.8 secs av.it.: 7.6 - thresh= 0.762E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.334E-04 - - iter # 3 total cpu time : 11.9 secs av.it.: 7.2 - thresh= 0.578E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.330E-08 - - iter # 4 total cpu time : 14.0 secs av.it.: 7.3 - thresh= 0.575E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.404E-10 - - iter # 5 total cpu time : 16.1 secs av.it.: 7.2 - thresh= 0.636E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.104E-11 - - iter # 6 total cpu time : 18.2 secs av.it.: 7.3 - thresh= 0.102E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.724E-14 - - iter # 7 total cpu time : 20.4 secs av.it.: 7.8 - thresh= 0.851E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.144E-15 - - iter # 8 total cpu time : 22.5 secs av.it.: 7.6 - thresh= 0.120E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.190E-16 - - End of self-consistent calculation - - Convergence has been achieved - - - Representation # 2 mode # 2 - - Self-consistent Calculation - - iter # 1 total cpu time : 24.3 secs av.it.: 4.3 - thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.689E-05 - - iter # 2 total cpu time : 26.5 secs av.it.: 7.9 - thresh= 0.262E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.255E-06 - - iter # 3 total cpu time : 28.7 secs av.it.: 7.7 - thresh= 0.505E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.103E-08 - - iter # 4 total cpu time : 30.8 secs av.it.: 7.4 - thresh= 0.322E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.227E-11 - - iter # 5 total cpu time : 32.9 secs av.it.: 7.2 - thresh= 0.151E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.748E-13 - - iter # 6 total cpu time : 35.1 secs av.it.: 7.7 - thresh= 0.274E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.425E-14 - - iter # 7 total cpu time : 37.4 secs av.it.: 8.1 - thresh= 0.652E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.733E-16 - - iter # 8 total cpu time : 39.6 secs av.it.: 7.9 - thresh= 0.856E-09 alpha_mix = 0.700 |ddv_scf|^2 = 0.118E-17 - - End of self-consistent calculation - - Convergence has been achieved - - - Representation # 3 mode # 3 - - Self-consistent Calculation - - iter # 1 total cpu time : 41.4 secs av.it.: 4.3 - thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.689E-05 - - iter # 2 total cpu time : 43.6 secs av.it.: 7.9 - thresh= 0.262E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.255E-06 - - iter # 3 total cpu time : 45.8 secs av.it.: 7.7 - thresh= 0.505E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.103E-08 - - iter # 4 total cpu time : 47.9 secs av.it.: 7.4 - thresh= 0.322E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.228E-11 - - iter # 5 total cpu time : 50.0 secs av.it.: 7.3 - thresh= 0.151E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.749E-13 - - iter # 6 total cpu time : 52.2 secs av.it.: 7.7 - thresh= 0.274E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.426E-14 - - iter # 7 total cpu time : 54.5 secs av.it.: 8.1 - thresh= 0.652E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.734E-16 - - iter # 8 total cpu time : 56.7 secs av.it.: 7.9 - thresh= 0.857E-09 alpha_mix = 0.700 |ddv_scf|^2 = 0.137E-17 - - End of self-consistent calculation - - Convergence has been achieved - - Number of q in the star = 2 - List of q in the star: - 1 0.000000000 0.000000000 1.000000000 - 2 1.000000000 0.000000000 0.000000000 - - Diagonalizing the dynamical matrix - - q = ( 0.000000000 0.000000000 1.000000000 ) - - ************************************************************************** - omega( 1) = 6.429025 [THz] = 214.450604 [cm-1] - omega( 2) = 6.429491 [THz] = 214.466153 [cm-1] - omega( 3) = 8.485426 [THz] = 283.045231 [cm-1] - ************************************************************************** - - Mode symmetry, D_2h (mmm) [C_2h (2/m) ] magnetic point group: - - omega( 1 - 2) = 214.5 [cm-1] --> B_2u - omega( 1 - 2) = 214.5 [cm-1] --> B_3u - omega( 3 - 3) = 283.0 [cm-1] --> B_1u - - ************************************************************************** - - PHONON : 56.83s CPU time, 59.89s wall time - - INITIALIZATION: - phq_setup : 0.36s CPU - phq_init : 3.77s CPU - - phq_init : 3.77s CPU - set_drhoc : 0.90s CPU ( 3 calls, 0.301 s avg) - init_vloc : 0.01s CPU ( 2 calls, 0.003 s avg) - init_us_1 : 1.06s CPU - newd : 0.04s CPU - dvanqq : 0.40s CPU - drho : 1.81s CPU - - DYNAMICAL MATRIX: - dynmat0 : 0.91s CPU - phqscf : 50.92s CPU - dynmatrix : 0.00s CPU - - phqscf : 50.92s CPU - solve_linter : 50.74s CPU ( 3 calls, 16.914 s avg) - drhodv : 0.18s CPU ( 3 calls, 0.059 s avg) - - dynmat0 : 0.91s CPU - dynmat_us : 0.23s CPU - d2ionq : 0.00s CPU - dynmatcc : 0.67s CPU - - dynmat_us : 0.23s CPU - addusdynmat : 0.00s CPU - - phqscf : 50.92s CPU - solve_linter : 50.74s CPU ( 3 calls, 16.914 s avg) - - solve_linter : 50.74s CPU ( 3 calls, 16.914 s avg) - dvqpsi_us : 0.92s CPU ( 96 calls, 0.010 s avg) - ortho : 0.55s CPU ( 768 calls, 0.001 s avg) - cgsolve : 35.08s CPU ( 768 calls, 0.046 s avg) - incdrhoscf : 3.51s CPU ( 768 calls, 0.005 s avg) - addusddens : 2.10s CPU ( 27 calls, 0.078 s avg) - vpsifft : 3.09s CPU ( 672 calls, 0.005 s avg) - dv_of_drho : 1.94s CPU ( 24 calls, 0.081 s avg) - mix_pot : 0.26s CPU ( 24 calls, 0.011 s avg) - psymdvscf : 0.23s CPU ( 24 calls, 0.010 s avg) - newdq : 1.72s CPU ( 24 calls, 0.072 s avg) - adddvscf : 0.22s CPU ( 672 calls, 0.000 s avg) - drhodvus : 0.01s CPU ( 3 calls, 0.003 s avg) - - dvqpsi_us : 0.92s CPU ( 96 calls, 0.010 s avg) - dvqpsi_us_on : 0.21s CPU ( 96 calls, 0.002 s avg) - - cgsolve : 35.08s CPU ( 768 calls, 0.046 s avg) - ch_psi : 34.59s CPU ( 6745 calls, 0.005 s avg) - - ch_psi : 34.59s CPU ( 6745 calls, 0.005 s avg) - h_psiq : 31.70s CPU ( 6745 calls, 0.005 s avg) - last : 2.79s CPU ( 6745 calls, 0.000 s avg) - - h_psiq : 31.70s CPU ( 6745 calls, 0.005 s avg) - firstfft : 13.04s CPU ( 63454 calls, 0.000 s avg) - secondfft : 14.11s CPU ( 63454 calls, 0.000 s avg) - add_vuspsi : 0.89s CPU ( 6745 calls, 0.000 s avg) - - incdrhoscf : 3.51s CPU ( 768 calls, 0.005 s avg) - - drhodvus : 0.01s CPU ( 3 calls, 0.003 s avg) - - General routines - ccalbec : 1.66s CPU ( 15954 calls, 0.000 s avg) - cft3 : 1.41s CPU ( 1233 calls, 0.001 s avg) - cft3s : 28.24s CPU ( 325808 calls, 0.000 s avg) - cinterpolate : 0.29s CPU ( 204 calls, 0.001 s avg) - davcio : 0.02s CPU ( 4222 calls, 0.000 s avg) - write_rec : 0.00s CPU ( 24 calls, 0.000 s avg) - - Parallel routines diff --git a/examples/example35/reference/ni.scf.out b/examples/example35/reference/ni.scf.out deleted file mode 100644 index 0500967c5..000000000 --- a/examples/example35/reference/ni.scf.out +++ /dev/null @@ -1,623 +0,0 @@ - - Program PWSCF v.3.2cvs starts ... - Today is 3Sep2007 at 9:51:15 - - Parallel version (MPI) - - Number of processors in use: 1 - - Ultrasoft (Vanderbilt) Pseudopotentials - - Current dimensions of program pwscf are: - - ntypx = 10 npk = 40000 lmax = 3 - nchix = 6 ndmx = 2500 nbrx = 14 nqfx = 8 - - Fixed quantization axis for GGA: 0.000000 1.000000 0.000000 - - Planes per process (thick) : nr3 = 27 npp = 27 ncplane = 729 - Planes per process (smooth): nr3s= 15 npps= 15 ncplanes= 225 - - Proc/ planes cols G planes cols G columns G - Pool (dense grid) (smooth grid) (wavefct grid) - 1 27 451 6423 15 163 1411 61 331 - - Generating pointlists ... - new r_m : 0.2917 - - - bravais-lattice index = 2 - lattice parameter (a_0) = 6.6500 a.u. - unit-cell volume = 73.5199 (a.u.)^3 - number of atoms/cell = 1 - number of atomic types = 1 - number of electrons = 10.00 - number of Kohn-Sham states= 18 - kinetic-energy cutoff = 27.0000 Ry - charge density cutoff = 300.0000 Ry - convergence threshold = 1.0E-12 - mixing beta = 0.7000 - number of iterations used = 8 plain mixing - Exchange-correlation = SLA PW PBX PBC (1434) - Noncollinear calculation without spin-orbit - - - celldm(1)= 6.650000 celldm(2)= 0.000000 celldm(3)= 0.000000 - celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 - - crystal axes: (cart. coord. in units of a_0) - a(1) = ( -0.500000 0.000000 0.500000 ) - a(2) = ( 0.000000 0.500000 0.500000 ) - a(3) = ( -0.500000 0.500000 0.000000 ) - - reciprocal axes: (cart. coord. in units 2 pi/a_0) - b(1) = ( -1.000000 -1.000000 1.000000 ) - b(2) = ( 1.000000 1.000000 1.000000 ) - b(3) = ( -1.000000 1.000000 -1.000000 ) - - - PseudoPot. # 1 for Ni read from file NisrPBE.RRKJ3.UPF - Pseudo is Ultrasoft + core correction, Zval = 10.0 - Using radial grid of 1195 points, 6 beta functions with: - l(1) = 0 - l(2) = 0 - l(3) = 1 - l(4) = 1 - l(5) = 2 - l(6) = 2 - Q(r) pseudized with 0 coefficients - - - atomic species valence mass pseudopotential - Ni 10.00 58.69340 Ni( 1.00) - - 16 Sym.Ops. (with inversion) - - - Cartesian axes - - site n. atom positions (a_0 units) - 1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) - - number of k points= 20 gaussian broad. (Ry)= 0.0200 ngauss = 1 - cart. coord. in units 2pi/a_0 - k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500 - k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0625000 - k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0625000 - k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0625000 - k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0312500 - k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0625000 - k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0625000 - k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0312500 - k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500 - k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0625000 - k( 11) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0312500 - k( 12) = ( -0.3750000 0.6250000 -0.3750000), wk = 0.0312500 - k( 13) = ( -0.1250000 0.3750000 -0.1250000), wk = 0.0312500 - k( 14) = ( 0.6250000 -0.1250000 -0.1250000), wk = 0.0625000 - k( 15) = ( -0.1250000 0.6250000 -0.8750000), wk = 0.0625000 - k( 16) = ( -0.6250000 0.8750000 -0.1250000), wk = 0.0625000 - k( 17) = ( 0.1250000 0.3750000 -0.6250000), wk = 0.0625000 - k( 18) = ( -0.3750000 0.6250000 0.1250000), wk = 0.0625000 - k( 19) = ( -0.8750000 -0.1250000 -0.1250000), wk = 0.0625000 - k( 20) = ( -0.3750000 1.1250000 -0.3750000), wk = 0.0312500 - - G cutoff = 336.0507 ( 6423 G-vectors) FFT grid: ( 27, 27, 27) - G cutoff = 120.9783 ( 1411 G-vectors) smooth grid: ( 15, 15, 15) - - Largest allocated arrays est. size (Mb) dimensions - Kohn-Sham Wavefunctions 0.10 Mb ( 358, 18) - NL pseudopotentials 0.05 Mb ( 179, 18) - Each V/rho on FFT grid 0.30 Mb ( 19683) - Each G-vector array 0.05 Mb ( 6423) - G-vector shells 0.00 Mb ( 115) - Largest temporary arrays est. size (Mb) dimensions - Auxiliary wavefunctions 0.39 Mb ( 358, 72) - Each subspace H/S matrix 0.08 Mb ( 72, 72) - Each matrix 0.01 Mb ( 18, 2, 18) - Arrays for rho mixing 2.40 Mb ( 19683, 8) - - Check: negative/imaginary core charge= -0.000003 0.000000 - - Initial potential from superposition of free atoms - - starting charge 9.99955, renormalised to 10.00000 - it, count: 1 0 0 - 1.000000 2.000000 3.000000 - - ============================================================================== - atom number 1 relative position : 0.0000 0.0000 0.0000 - charge : 8.914345 - magnetization : 0.000000 4.457172 0.000000 - magnetization/charge: 0.000000 0.500000 0.000000 - polar coord.: r, theta, phi [deg] : 4.457172 90.000000 90.000000 - - ============================================================================== - Starting wfc are 12 atomic + 6 random wfc - - total cpu time spent up to now is 1.53 secs - - per-process dynamical memory: 10.2 Mb - - Self-consistent Calculation - - iteration # 1 ecut= 27.00 Ry beta=0.70 - Davidson diagonalization with overlap - ethr = 1.00E-02, avg # of iterations = 4.5 - it, count: 1 0 0 - 1.000000 2.000000 3.000000 - - ============================================================================== - atom number 1 relative position : 0.0000 0.0000 0.0000 - charge : 8.525638 - magnetization : 0.000000 2.472832 0.000000 - magnetization/charge: 0.000000 0.290047 0.000000 - polar coord.: r, theta, phi [deg] : 2.472832 90.000000 90.000000 - - ============================================================================== - - total cpu time spent up to now is 2.75 secs - - total energy = -90.43687565 Ry - Harris-Foulkes estimate = -90.60486741 Ry - estimated scf accuracy < 0.60134801 Ry - - total magnetization = 0.00 1.62 0.00 Bohr mag/cell - absolute magnetization = 1.63 Bohr mag/cell - - iteration # 2 ecut= 27.00 Ry beta=0.70 - Davidson diagonalization with overlap - ethr = 6.01E-03, avg # of iterations = 2.0 - it, count: 1 0 0 - 1.000000 2.000000 3.000000 - - ============================================================================== - atom number 1 relative position : 0.0000 0.0000 0.0000 - charge : 8.728136 - magnetization : 0.000000 1.915338 0.000000 - magnetization/charge: 0.000000 0.219444 0.000000 - polar coord.: r, theta, phi [deg] : 1.915338 90.000000 90.000000 - - ============================================================================== - - total cpu time spent up to now is 3.65 secs - - total energy = -90.56564243 Ry - Harris-Foulkes estimate = -90.86723030 Ry - estimated scf accuracy < 0.82177657 Ry - - total magnetization = 0.00 0.69 0.00 Bohr mag/cell - absolute magnetization = 0.74 Bohr mag/cell - - iteration # 3 ecut= 27.00 Ry beta=0.70 - Davidson diagonalization with overlap - ethr = 6.01E-03, avg # of iterations = 1.1 - it, count: 1 0 0 - 1.000000 2.000000 3.000000 - - ============================================================================== - atom number 1 relative position : 0.0000 0.0000 0.0000 - charge : 8.736407 - magnetization : 0.000000 0.629337 0.000000 - magnetization/charge: 0.000000 0.072036 0.000000 - polar coord.: r, theta, phi [deg] : 0.629337 90.000000 90.000000 - - ============================================================================== - - total cpu time spent up to now is 4.42 secs - - total energy = -90.70857521 Ry - Harris-Foulkes estimate = -90.68921893 Ry - estimated scf accuracy < 0.02623225 Ry - - total magnetization = 0.00 0.84 0.00 Bohr mag/cell - absolute magnetization = 0.98 Bohr mag/cell - - iteration # 4 ecut= 27.00 Ry beta=0.70 - Davidson diagonalization with overlap - ethr = 2.62E-04, avg # of iterations = 1.5 - it, count: 1 0 0 - 1.000000 2.000000 3.000000 - - ============================================================================== - atom number 1 relative position : 0.0000 0.0000 0.0000 - charge : 8.734759 - magnetization : 0.000000 0.754065 0.000000 - magnetization/charge: 0.000000 0.086329 0.000000 - polar coord.: r, theta, phi [deg] : 0.754065 90.000000 90.000000 - - ============================================================================== - - total cpu time spent up to now is 5.21 secs - - total energy = -90.71610241 Ry - Harris-Foulkes estimate = -90.71595284 Ry - estimated scf accuracy < 0.00102560 Ry - - total magnetization = 0.00 0.70 0.00 Bohr mag/cell - absolute magnetization = 0.82 Bohr mag/cell - - iteration # 5 ecut= 27.00 Ry beta=0.70 - Davidson diagonalization with overlap - ethr = 1.03E-05, avg # of iterations = 2.5 - it, count: 1 0 0 - 1.000000 2.000000 3.000000 - - ============================================================================== - atom number 1 relative position : 0.0000 0.0000 0.0000 - charge : 8.739803 - magnetization : 0.000000 0.720917 0.000000 - magnetization/charge: 0.000000 0.082487 0.000000 - polar coord.: r, theta, phi [deg] : 0.720917 90.000000 90.000000 - - ============================================================================== - - total cpu time spent up to now is 6.05 secs - - total energy = -90.71637293 Ry - Harris-Foulkes estimate = -90.71638060 Ry - estimated scf accuracy < 0.00010139 Ry - - total magnetization = 0.00 0.69 0.00 Bohr mag/cell - absolute magnetization = 0.80 Bohr mag/cell - - iteration # 6 ecut= 27.00 Ry beta=0.70 - Davidson diagonalization with overlap - ethr = 1.01E-06, avg # of iterations = 2.2 - it, count: 1 0 0 - 1.000000 2.000000 3.000000 - - ============================================================================== - atom number 1 relative position : 0.0000 0.0000 0.0000 - charge : 8.738734 - magnetization : 0.000000 0.727491 0.000000 - magnetization/charge: 0.000000 0.083249 0.000000 - polar coord.: r, theta, phi [deg] : 0.727491 90.000000 90.000000 - - ============================================================================== - - total cpu time spent up to now is 6.91 secs - - total energy = -90.71641354 Ry - Harris-Foulkes estimate = -90.71641054 Ry - estimated scf accuracy < 0.00001558 Ry - - total magnetization = 0.00 0.69 0.00 Bohr mag/cell - absolute magnetization = 0.79 Bohr mag/cell - - iteration # 7 ecut= 27.00 Ry beta=0.70 - Davidson diagonalization with overlap - ethr = 1.56E-07, avg # of iterations = 1.1 - it, count: 1 0 0 - 1.000000 2.000000 3.000000 - - ============================================================================== - atom number 1 relative position : 0.0000 0.0000 0.0000 - charge : 8.738508 - magnetization : 0.000000 0.731176 0.000000 - magnetization/charge: 0.000000 0.083673 0.000000 - polar coord.: r, theta, phi [deg] : 0.731176 90.000000 90.000000 - - ============================================================================== - - total cpu time spent up to now is 7.67 secs - - total energy = -90.71641513 Ry - Harris-Foulkes estimate = -90.71641453 Ry - estimated scf accuracy < 0.00000220 Ry - - total magnetization = 0.00 0.69 0.00 Bohr mag/cell - absolute magnetization = 0.78 Bohr mag/cell - - iteration # 8 ecut= 27.00 Ry beta=0.70 - Davidson diagonalization with overlap - ethr = 2.20E-08, avg # of iterations = 1.9 - it, count: 1 0 0 - 1.000000 2.000000 3.000000 - - ============================================================================== - atom number 1 relative position : 0.0000 0.0000 0.0000 - charge : 8.738503 - magnetization : 0.000000 0.731953 0.000000 - magnetization/charge: 0.000000 0.083762 0.000000 - polar coord.: r, theta, phi [deg] : 0.731953 90.000000 90.000000 - - ============================================================================== - - total cpu time spent up to now is 8.47 secs - - total energy = -90.71641569 Ry - Harris-Foulkes estimate = -90.71641565 Ry - estimated scf accuracy < 0.00000003 Ry - - total magnetization = 0.00 0.69 0.00 Bohr mag/cell - absolute magnetization = 0.78 Bohr mag/cell - - iteration # 9 ecut= 27.00 Ry beta=0.70 - Davidson diagonalization with overlap - ethr = 3.33E-10, avg # of iterations = 2.4 - it, count: 1 0 0 - 1.000000 2.000000 3.000000 - - ============================================================================== - atom number 1 relative position : 0.0000 0.0000 0.0000 - charge : 8.738505 - magnetization : 0.000000 0.731774 0.000000 - magnetization/charge: 0.000000 0.083741 0.000000 - polar coord.: r, theta, phi [deg] : 0.731774 90.000000 90.000000 - - ============================================================================== - - total cpu time spent up to now is 9.31 secs - - total energy = -90.71641570 Ry - Harris-Foulkes estimate = -90.71641570 Ry - estimated scf accuracy < 9.6E-10 Ry - - total magnetization = 0.00 0.69 0.00 Bohr mag/cell - absolute magnetization = 0.78 Bohr mag/cell - - iteration # 10 ecut= 27.00 Ry beta=0.70 - Davidson diagonalization with overlap - ethr = 9.60E-12, avg # of iterations = 1.5 - it, count: 1 0 0 - 1.000000 2.000000 3.000000 - - ============================================================================== - atom number 1 relative position : 0.0000 0.0000 0.0000 - charge : 8.738507 - magnetization : 0.000000 0.731814 0.000000 - magnetization/charge: 0.000000 0.083746 0.000000 - polar coord.: r, theta, phi [deg] : 0.731814 90.000000 90.000000 - - ============================================================================== - - total cpu time spent up to now is 10.09 secs - - total energy = -90.71641570 Ry - Harris-Foulkes estimate = -90.71641570 Ry - estimated scf accuracy < 6.3E-11 Ry - - total magnetization = 0.00 0.69 0.00 Bohr mag/cell - absolute magnetization = 0.78 Bohr mag/cell - - iteration # 11 ecut= 27.00 Ry beta=0.70 - Davidson diagonalization with overlap - ethr = 6.31E-13, avg # of iterations = 2.0 - it, count: 1 0 0 - 1.000000 2.000000 3.000000 - - ============================================================================== - atom number 1 relative position : 0.0000 0.0000 0.0000 - charge : 8.738508 - magnetization : 0.000000 0.731793 0.000000 - magnetization/charge: 0.000000 0.083743 0.000000 - polar coord.: r, theta, phi [deg] : 0.731793 90.000000 90.000000 - - ============================================================================== - - total cpu time spent up to now is 10.93 secs - - total energy = -90.71641570 Ry - Harris-Foulkes estimate = -90.71641570 Ry - estimated scf accuracy < 1.7E-11 Ry - - total magnetization = 0.00 0.69 0.00 Bohr mag/cell - absolute magnetization = 0.78 Bohr mag/cell - - iteration # 12 ecut= 27.00 Ry beta=0.70 - Davidson diagonalization with overlap - ethr = 1.71E-13, avg # of iterations = 1.0 - it, count: 1 0 0 - 1.000000 2.000000 3.000000 - - ============================================================================== - atom number 1 relative position : 0.0000 0.0000 0.0000 - charge : 8.738508 - magnetization : 0.000000 0.731793 0.000000 - magnetization/charge: 0.000000 0.083744 0.000000 - polar coord.: r, theta, phi [deg] : 0.731793 90.000000 90.000000 - - ============================================================================== - - total cpu time spent up to now is 11.68 secs - - End of self-consistent calculation - - k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev): - - 5.8296 5.8683 11.6052 11.8642 11.8642 12.4366 12.7215 12.7215 - 12.8886 12.8886 13.5981 13.5981 35.2112 35.2375 38.9935 39.1147 - 41.0504 41.0504 - - k =-0.3750 0.3750-0.1250 ( 171 PWs) bands (ev): - - 8.5773 8.6258 11.2766 11.8619 11.9858 12.1586 12.5911 12.7822 - 12.9258 13.5891 13.7025 14.4925 27.1087 27.2775 32.6448 32.7136 - 39.6143 39.6733 - - k = 0.3750-0.3750 0.6250 ( 172 PWs) bands (ev): - - 9.6817 10.1809 11.5411 12.0110 12.1397 12.2189 12.7465 12.7884 - 13.5865 14.4617 15.4972 15.8888 20.5120 20.8992 33.7424 33.7517 - 36.0279 37.2117 - - k = 0.1250-0.1250 0.3750 ( 169 PWs) bands (ev): - - 7.3386 7.3621 11.2052 11.9908 12.0572 12.1697 12.7219 12.8310 - 13.0120 13.1655 13.4821 13.9156 31.2703 31.3741 36.2521 36.3328 - 36.7616 36.8172 - - k =-0.1250 0.6250 0.1250 ( 178 PWs) bands (ev): - - 9.3923 9.5439 10.6075 11.3366 12.0724 12.7045 12.7424 13.5104 - 13.5696 13.8115 14.3241 14.5095 28.1597 28.2792 31.5048 31.5767 - 32.3310 32.3887 - - k = 0.6250-0.1250 0.8750 ( 179 PWs) bands (ev): - - 10.4050 10.6651 10.8829 11.3173 11.6503 12.3389 12.9420 13.5511 - 13.6440 14.5015 19.0484 19.3213 22.3335 22.5356 26.0138 26.1709 - 28.3137 28.4117 - - k = 0.3750 0.1250 0.6250 ( 174 PWs) bands (ev): - - 10.0279 10.3511 11.0771 11.4536 11.6733 12.1537 12.5194 13.2545 - 13.2646 14.1252 15.3298 15.9138 24.1000 24.3089 29.7571 29.8496 - 32.8975 32.9706 - - k =-0.1250-0.8750 0.1250 ( 176 PWs) bands (ev): - - 9.7934 10.1904 10.2107 10.8902 12.8990 13.3344 13.6462 13.6562 - 14.1069 14.5737 16.7958 17.0395 24.9838 25.1828 26.3789 26.4760 - 30.0902 30.1097 - - k =-0.3750 0.3750 0.3750 ( 174 PWs) bands (ev): - - 9.0567 9.3327 11.8540 11.8540 12.3473 12.5974 12.5974 12.6758 - 13.3717 13.3717 14.2191 14.2191 23.0109 23.2869 36.9060 37.0607 - 39.2791 39.2791 - - k = 0.3750-0.3750 1.1250 ( 176 PWs) bands (ev): - - 10.3879 10.9668 11.0355 11.5121 11.5839 12.2742 12.5297 13.2448 - 13.3026 14.2084 17.7667 18.1052 21.2466 21.5388 27.2404 27.3711 - 34.3327 34.3993 - - k = 0.3750-0.1250 0.3750 ( 171 PWs) bands (ev): - - 8.5773 8.6258 11.2766 11.8619 11.9858 12.1586 12.5911 12.7822 - 12.9258 13.5891 13.7025 14.4925 27.1087 27.2775 32.6448 32.7136 - 39.6143 39.6733 - - k =-0.3750 0.6250-0.3750 ( 172 PWs) bands (ev): - - 9.6817 10.1809 11.5411 12.0110 12.1397 12.2189 12.7465 12.7884 - 13.5865 14.4617 15.4972 15.8888 20.5120 20.8992 33.7424 33.7517 - 36.0279 36.1004 - - k =-0.1250 0.3750-0.1250 ( 169 PWs) bands (ev): - - 7.3386 7.3621 11.2052 11.9908 12.0572 12.1697 12.7219 12.8310 - 13.0120 13.1655 13.4821 13.9156 31.2703 31.3741 36.2521 36.3328 - 36.7616 36.8172 - - k = 0.6250-0.1250-0.1250 ( 178 PWs) bands (ev): - - 9.3923 9.5439 10.6075 11.3366 12.0724 12.7045 12.7424 13.5104 - 13.5696 13.8115 14.3241 14.5095 28.1597 28.2792 31.5048 31.5767 - 32.3310 32.3887 - - k =-0.1250 0.6250-0.8750 ( 179 PWs) bands (ev): - - 10.4050 10.6651 10.8829 11.3173 11.6503 12.3389 12.9420 13.5511 - 13.6440 14.5015 19.0484 19.3213 22.3335 22.5356 26.0138 26.1709 - 28.3137 28.4117 - - k =-0.6250 0.8750-0.1250 ( 179 PWs) bands (ev): - - 10.4050 10.6651 10.8829 11.3173 11.6503 12.3389 12.9420 13.5511 - 13.6440 14.5015 19.0484 19.3213 22.3335 22.5356 26.0138 26.1709 - 28.3137 28.4117 - - k = 0.1250 0.3750-0.6250 ( 174 PWs) bands (ev): - - 10.0279 10.3511 11.0771 11.4536 11.6733 12.1537 12.5194 13.2545 - 13.2646 14.1252 15.3298 15.9138 24.1000 24.3089 29.7571 29.8496 - 32.8975 32.9706 - - k =-0.3750 0.6250 0.1250 ( 174 PWs) bands (ev): - - 10.0279 10.3511 11.0771 11.4536 11.6733 12.1537 12.5194 13.2545 - 13.2646 14.1252 15.3298 15.9138 24.1000 24.3089 29.7571 29.8496 - 32.8975 32.9706 - - k =-0.8750-0.1250-0.1250 ( 176 PWs) bands (ev): - - 9.7934 10.1904 10.2107 10.8902 12.8990 13.3344 13.6462 13.6562 - 14.1069 14.5737 16.7958 17.0395 24.9838 25.1828 26.3789 26.4760 - 30.0902 30.1097 - - k =-0.3750 1.1250-0.3750 ( 176 PWs) bands (ev): - - 10.3879 10.9668 11.0355 11.5121 11.5839 12.2742 12.5297 13.2448 - 13.3026 14.2084 17.7667 18.1052 21.2466 21.5388 27.2404 27.3711 - 34.3327 34.3993 - - the Fermi energy is 14.2761 ev - -! total energy = -90.71641570 Ry - Harris-Foulkes estimate = -90.71641570 Ry - estimated scf accuracy < 1.2E-13 Ry - - The total energy is the sum of the following terms: - - one-electron contribution = -1.64845620 Ry - hartree contribution = 15.23937983 Ry - xc contribution = -35.36182302 Ry - ewald contribution = -68.94529435 Ry - smearing contrib. (-TS) = -0.00022197 Ry - - total magnetization = 0.00 0.69 0.00 Bohr mag/cell - absolute magnetization = 0.78 Bohr mag/cell - - convergence has been achieved in 12 iterations - - Forces acting on atoms (Ry/au): - - it, count: 1 0 0 - 1.000000 2.000000 3.000000 - atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 - - Total force = 0.000000 Total SCF correction = 0.000000 - - Writing output data file ni.save - - PWSCF : 12.00s CPU time, 12.40s wall time - - init_run : 1.48s CPU - electrons : 10.15s CPU - forces : 0.26s CPU - - - electrons : 10.15s CPU - c_bands : 6.17s CPU ( 12 calls, 0.514 s avg) - sum_band : 2.20s CPU ( 12 calls, 0.183 s avg) - v_of_rho : 0.94s CPU ( 13 calls, 0.073 s avg) - v_h : 0.02s CPU ( 13 calls, 0.001 s avg) - v_xc : 1.00s CPU ( 14 calls, 0.071 s avg) - newd : 0.58s CPU ( 13 calls, 0.045 s avg) - mix_rho : 0.02s CPU ( 12 calls, 0.002 s avg) - - c_bands : 6.17s CPU ( 12 calls, 0.514 s avg) - init_us_2 : 0.06s CPU ( 520 calls, 0.000 s avg) - cegterg : 5.92s CPU ( 240 calls, 0.025 s avg) - - sum_band : 2.20s CPU ( 12 calls, 0.183 s avg) - becsum : 0.02s CPU ( 240 calls, 0.000 s avg) - addusdens : 0.98s CPU ( 12 calls, 0.082 s avg) - - wfcrot : 0.18s CPU ( 20 calls, 0.009 s avg) - cegterg : 5.92s CPU ( 240 calls, 0.025 s avg) - h_psi : 4.31s CPU ( 732 calls, 0.006 s avg) - g_psi : 0.11s CPU ( 472 calls, 0.000 s avg) - overlap : 0.23s CPU ( 472 calls, 0.000 s avg) - diaghg : 0.83s CPU ( 712 calls, 0.001 s avg) - update : 0.13s CPU ( 472 calls, 0.000 s avg) - last : 0.08s CPU ( 240 calls, 0.000 s avg) - - h_psi : 4.31s CPU ( 732 calls, 0.006 s avg) - init : 0.11s CPU ( 732 calls, 0.000 s avg) - firstfft : 1.90s CPU ( 9994 calls, 0.000 s avg) - secondfft : 1.84s CPU ( 9994 calls, 0.000 s avg) - add_vuspsi : 0.14s CPU ( 732 calls, 0.000 s avg) - s_psi : 0.13s CPU ( 732 calls, 0.000 s avg) - - General routines - ccalbec : 0.14s CPU ( 992 calls, 0.000 s avg) - cft3 : 0.65s CPU ( 546 calls, 0.001 s avg) - cft3s : 3.49s CPU ( 48716 calls, 0.000 s avg) - interpolate : 0.15s CPU ( 100 calls, 0.001 s avg) - davcio : 0.00s CPU ( 760 calls, 0.000 s avg) - - Parallel routines diff --git a/examples/example35/reference/ni_so.nscf.out b/examples/example35/reference/ni_so.nscf.out deleted file mode 100644 index b1ba1f23d..000000000 --- a/examples/example35/reference/ni_so.nscf.out +++ /dev/null @@ -1,619 +0,0 @@ - - Program PWSCF v.3.2cvs starts ... - Today is 3Sep2007 at 9:54:36 - - Parallel version (MPI) - - Number of processors in use: 1 - - Ultrasoft (Vanderbilt) Pseudopotentials - - Current dimensions of program pwscf are: - - ntypx = 10 npk = 40000 lmax = 3 - nchix = 6 ndmx = 2500 nbrx = 14 nqfx = 8 - - Fixed quantization axis for GGA: 1.000000 0.000000 0.000000 - - Planes per process (thick) : nr3 = 27 npp = 27 ncplane = 729 - Planes per process (smooth): nr3s= 15 npps= 15 ncplanes= 225 - - Proc/ planes cols G planes cols G columns G - Pool (dense grid) (smooth grid) (wavefct grid) - 1 27 451 6423 15 163 1411 85 531 - - Generating pointlists ... - new r_m : 0.2917 - - - bravais-lattice index = 2 - lattice parameter (a_0) = 6.6500 a.u. - unit-cell volume = 73.5199 (a.u.)^3 - number of atoms/cell = 1 - number of atomic types = 1 - number of electrons = 10.00 - number of Kohn-Sham states= 18 - kinetic-energy cutoff = 27.0000 Ry - charge density cutoff = 300.0000 Ry - convergence threshold = 1.0E-12 - mixing beta = 0.7000 - number of iterations used = 8 plain mixing - Exchange-correlation = SLA PW PBX PBC (1434) - Noncollinear calculation with spin-orbit - - - celldm(1)= 6.650000 celldm(2)= 0.000000 celldm(3)= 0.000000 - celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 - - crystal axes: (cart. coord. in units of a_0) - a(1) = ( -0.500000 0.000000 0.500000 ) - a(2) = ( 0.000000 0.500000 0.500000 ) - a(3) = ( -0.500000 0.500000 0.000000 ) - - reciprocal axes: (cart. coord. in units 2 pi/a_0) - b(1) = ( -1.000000 -1.000000 1.000000 ) - b(2) = ( 1.000000 1.000000 1.000000 ) - b(3) = ( -1.000000 1.000000 -1.000000 ) - - - PseudoPot. # 1 for Ni read from file NirelPBE.RRKJ3.UPF - Pseudo is Ultrasoft + core correction, Zval = 10.0 - Using radial grid of 1195 points, 10 beta functions with: - l(1) = 0 - l(2) = 0 - l(3) = 1 - l(4) = 1 - l(5) = 1 - l(6) = 1 - l(7) = 2 - l(8) = 2 - l(9) = 2 - l(10) = 2 - Q(r) pseudized with 0 coefficients - - - atomic species valence mass pseudopotential - Ni 10.00 58.69340 Ni( 1.00) - - 8 Sym.Ops. (with inversion) - - - Cartesian axes - - site n. atom positions (a_0 units) - 1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) - - number of k points= 64 gaussian broad. (Ry)= 0.0200 ngauss = 1 - cart. coord. in units 2pi/a_0 - k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500 - k( 2) = ( -0.1250000 0.1250000 1.1250000), wk = 0.0000000 - k( 3) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0312500 - k( 4) = ( -0.3750000 0.3750000 0.8750000), wk = 0.0000000 - k( 5) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0312500 - k( 6) = ( 0.3750000 -0.3750000 1.6250000), wk = 0.0000000 - k( 7) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0312500 - k( 8) = ( 0.1250000 -0.1250000 1.3750000), wk = 0.0000000 - k( 9) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0312500 - k( 10) = ( -0.1250000 0.6250000 1.1250000), wk = 0.0000000 - k( 11) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0312500 - k( 12) = ( 0.6250000 -0.1250000 1.8750000), wk = 0.0000000 - k( 13) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0312500 - k( 14) = ( 0.3750000 0.1250000 1.6250000), wk = 0.0000000 - k( 15) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0312500 - k( 16) = ( -0.1250000 -0.8750000 1.1250000), wk = 0.0000000 - k( 17) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500 - k( 18) = ( -0.3750000 0.3750000 1.3750000), wk = 0.0000000 - k( 19) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0312500 - k( 20) = ( 0.3750000 -0.3750000 2.1250000), wk = 0.0000000 - k( 21) = ( -0.1250000 -0.3750000 -0.3750000), wk = 0.0312500 - k( 22) = ( -0.1250000 -0.3750000 0.6250000), wk = 0.0000000 - k( 23) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0312500 - k( 24) = ( 0.3750000 -0.1250000 1.3750000), wk = 0.0000000 - k( 25) = ( 0.6250000 0.3750000 0.3750000), wk = 0.0312500 - k( 26) = ( 0.6250000 0.3750000 1.3750000), wk = 0.0000000 - k( 27) = ( -0.3750000 0.6250000 -0.3750000), wk = 0.0312500 - k( 28) = ( -0.3750000 0.6250000 0.6250000), wk = 0.0000000 - k( 29) = ( 0.3750000 0.1250000 0.1250000), wk = 0.0312500 - k( 30) = ( 0.3750000 0.1250000 1.1250000), wk = 0.0000000 - k( 31) = ( -0.1250000 0.3750000 -0.1250000), wk = 0.0312500 - k( 32) = ( -0.1250000 0.3750000 0.8750000), wk = 0.0000000 - k( 33) = ( 0.6250000 -0.1250000 -0.1250000), wk = 0.0312500 - k( 34) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0000000 - k( 35) = ( 0.1250000 0.1250000 0.6250000), wk = 0.0312500 - k( 36) = ( 0.1250000 0.1250000 1.6250000), wk = 0.0000000 - k( 37) = ( -0.1250000 0.6250000 -0.8750000), wk = 0.0312500 - k( 38) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0000000 - k( 39) = ( 0.8750000 0.1250000 0.6250000), wk = 0.0312500 - k( 40) = ( 0.8750000 0.1250000 1.6250000), wk = 0.0000000 - k( 41) = ( -0.6250000 0.8750000 -0.1250000), wk = 0.0312500 - k( 42) = ( -0.6250000 0.8750000 0.8750000), wk = 0.0000000 - k( 43) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0312500 - k( 44) = ( -0.1250000 0.8750000 1.6250000), wk = 0.0000000 - k( 45) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0312500 - k( 46) = ( 0.8750000 0.6250000 0.8750000), wk = 0.0000000 - k( 47) = ( 0.1250000 0.3750000 -0.6250000), wk = 0.0312500 - k( 48) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0000000 - k( 49) = ( 0.6250000 -0.1250000 0.3750000), wk = 0.0312500 - k( 50) = ( 0.6250000 -0.1250000 1.3750000), wk = 0.0000000 - k( 51) = ( -0.3750000 0.6250000 0.1250000), wk = 0.0312500 - k( 52) = ( -0.3750000 0.6250000 1.1250000), wk = 0.0000000 - k( 53) = ( 0.1250000 0.6250000 0.3750000), wk = 0.0312500 - k( 54) = ( 0.1250000 0.6250000 1.3750000), wk = 0.0000000 - k( 55) = ( 0.6250000 0.3750000 0.1250000), wk = 0.0312500 - k( 56) = ( 0.6250000 0.3750000 1.1250000), wk = 0.0000000 - k( 57) = ( -0.8750000 -0.1250000 -0.1250000), wk = 0.0312500 - k( 58) = ( -0.8750000 -0.1250000 0.8750000), wk = 0.0000000 - k( 59) = ( 0.1250000 0.1250000 -0.8750000), wk = 0.0312500 - k( 60) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0000000 - k( 61) = ( 1.1250000 0.3750000 0.3750000), wk = 0.0312500 - k( 62) = ( 1.1250000 0.3750000 1.3750000), wk = 0.0000000 - k( 63) = ( -0.3750000 1.1250000 -0.3750000), wk = 0.0312500 - k( 64) = ( -0.3750000 1.1250000 0.6250000), wk = 0.0000000 - - G cutoff = 336.0507 ( 6423 G-vectors) FFT grid: ( 27, 27, 27) - G cutoff = 120.9783 ( 1411 G-vectors) smooth grid: ( 15, 15, 15) - - Largest allocated arrays est. size (Mb) dimensions - Kohn-Sham Wavefunctions 0.10 Mb ( 358, 18) - NL pseudopotentials 0.09 Mb ( 179, 34) - Each V/rho on FFT grid 0.30 Mb ( 19683) - Each G-vector array 0.05 Mb ( 6423) - G-vector shells 0.00 Mb ( 115) - Largest temporary arrays est. size (Mb) dimensions - Auxiliary wavefunctions 0.39 Mb ( 358, 72) - Each subspace H/S matrix 0.08 Mb ( 72, 72) - Each matrix 0.02 Mb ( 34, 2, 18) - Arrays for rho mixing 2.40 Mb ( 19683, 8) - - Check: negative/imaginary core charge= -0.000003 0.000000 - - The potential is recalculated from file : - ni_so.save/charge-density.xml - - it, count: 1 0 0 - 1.000000 2.000000 3.000000 - Starting wfc are 12 atomic + 6 random wfc - - total cpu time spent up to now is 2.34 secs - - per-process dynamical memory: 13.0 Mb - - Band Structure Calculation - Davidson diagonalization with overlap - - ethr = 1.00E-14, avg # of iterations = 27.5 - - total cpu time spent up to now is 26.99 secs - - End of band structure calculation - - k =-0.1250 0.1250 0.1250 band energies (ev): - - 5.8323 5.8729 11.5982 11.8247 11.8946 12.4177 12.6612 12.7476 - 12.9094 12.9418 13.5967 13.6200 35.2134 35.2379 38.9927 39.1152 - 41.0015 41.0228 - - k =-0.1250 0.1250 1.1250 band energies (ev): - - 9.7937 10.1909 10.2094 10.8864 12.8999 13.3325 13.6225 13.6923 - 14.1142 14.5808 16.8019 17.0434 24.9879 25.1854 26.3846 26.4794 - 30.0971 30.1146 - - k =-0.3750 0.3750-0.1250 band energies (ev): - - 8.5814 8.6280 11.2753 11.8474 11.9784 12.1582 12.5833 12.8003 - 12.9379 13.5831 13.7286 14.4999 27.1135 27.2800 32.6486 32.7158 - 39.6127 39.6736 - - k =-0.3750 0.3750 0.8750 band energies (ev): - - 10.3886 10.9612 11.0351 11.4995 11.5970 12.2623 12.5476 13.2341 - 13.3268 14.2139 17.7735 18.1098 21.2530 21.5428 27.2453 27.3741 - 34.3382 34.4027 - - k = 0.3750-0.3750 0.6250 band energies (ev): - - 9.6835 10.1793 11.5343 11.9965 12.1409 12.2292 12.7435 12.8073 - 13.5962 14.4650 15.5043 15.8936 20.5193 20.9038 33.7437 33.7518 - 36.0312 36.1014 - - k = 0.3750-0.3750 1.6250 band energies (ev): - - 9.0595 9.3334 11.7983 11.8983 12.3472 12.5510 12.6464 12.6732 - 13.3572 13.4110 14.2020 14.2515 23.0170 23.2907 36.9062 37.0619 - 39.1983 39.2476 - - k = 0.1250-0.1250 0.3750 band energies (ev): - - 7.3413 7.3666 11.2034 11.9714 12.0394 12.1829 12.7044 12.8448 - 13.0269 13.1833 13.4940 13.9257 31.2736 31.3753 36.2547 36.3334 - 36.7629 36.8199 - - k = 0.1250-0.1250 1.3750 band energies (ev): - - 9.3950 9.5452 10.6077 11.3311 12.0688 12.6597 12.7891 13.5004 - 13.5840 13.8259 14.3261 14.5243 28.1627 28.2800 31.5039 31.5739 - 32.3431 32.3984 - - k =-0.1250 0.6250 0.1250 band energies (ev): - - 9.3951 9.5451 10.6079 11.3310 12.0688 12.6597 12.7891 13.5004 - 13.5840 13.8257 14.3261 14.5245 28.1627 28.2800 31.5040 31.5738 - 32.3433 32.3982 - - k =-0.1250 0.6250 1.1250 band energies (ev): - - 10.4048 10.6650 10.8794 11.3120 11.6558 12.3340 12.9529 13.5516 - 13.6576 14.5059 19.0547 19.3251 22.3395 22.5391 26.0192 26.1742 - 28.3203 28.4163 - - k = 0.6250-0.1250 0.8750 band energies (ev): - - 10.4044 10.6647 10.8803 11.3124 11.6548 12.3334 12.9546 13.5577 - 13.6511 14.5059 19.0542 19.3254 22.3394 22.5392 26.0191 26.1741 - 28.3203 28.4164 - - k = 0.6250-0.1250 1.8750 band energies (ev): - - 9.3951 9.5451 10.6071 11.3319 12.0706 12.6488 12.7994 13.4883 - 13.6000 13.8173 14.3338 14.5202 28.1626 28.2801 31.5044 31.5735 - 32.3435 32.3980 - - k = 0.3750 0.1250 0.6250 band energies (ev): - - 10.0297 10.3509 11.0778 11.4490 11.6720 12.1385 12.5390 13.2327 - 13.2995 14.1288 15.3390 15.9197 24.1053 24.3122 29.7610 29.8515 - 32.9031 32.9747 - - k = 0.3750 0.1250 1.6250 band energies (ev): - - 8.5813 8.6281 11.2754 11.8473 11.9784 12.1582 12.5834 12.8003 - 12.9379 13.5831 13.7287 14.4997 27.1134 27.2801 32.6488 32.7156 - 39.6128 39.6735 - - k =-0.1250-0.8750 0.1250 band energies (ev): - - 9.7937 10.1911 10.2093 10.8862 12.8998 13.3326 13.6226 13.6923 - 14.1141 14.5808 16.8017 17.0436 24.9881 25.1852 26.3846 26.4794 - 30.0972 30.1144 - - k =-0.1250-0.8750 1.1250 band energies (ev): - - 9.7944 10.1902 10.2092 10.8868 12.8993 13.3334 13.6450 13.6651 - 14.1191 14.5799 16.8021 17.0434 24.9885 25.1851 26.3847 26.4793 - 30.0972 30.1145 - - k =-0.3750 0.3750 0.3750 band energies (ev): - - 9.0595 9.3334 11.7983 11.8983 12.3472 12.5510 12.6464 12.6732 - 13.3572 13.4110 14.2020 14.2515 23.0170 23.2907 36.9062 37.0619 - 39.1983 39.2476 - - k =-0.3750 0.3750 1.3750 band energies (ev): - - 9.6835 10.1793 11.5343 11.9965 12.1409 12.2292 12.7435 12.8073 - 13.5962 14.4650 15.5043 15.8936 20.5193 20.9038 33.7437 33.7518 - 36.0312 36.1014 - - k = 0.3750-0.3750 1.1250 band energies (ev): - - 10.3886 10.9612 11.0351 11.4995 11.5970 12.2623 12.5476 13.2341 - 13.3268 14.2139 17.7735 18.1098 21.2530 21.5428 27.2453 27.3741 - 34.3382 34.4027 - - k = 0.3750-0.3750 2.1250 band energies (ev): - - 8.5814 8.6280 11.2753 11.8474 11.9784 12.1582 12.5833 12.8003 - 12.9379 13.5831 13.7286 14.4999 27.1135 27.2800 32.6486 32.7158 - 39.6127 39.6736 - - k =-0.1250-0.3750-0.3750 band energies (ev): - - 8.5814 8.6281 11.2756 11.8482 11.9781 12.1580 12.5816 12.7941 - 12.9455 13.5898 13.7211 14.5003 27.1134 27.2801 32.6488 32.7156 - 39.6132 39.6730 - - k =-0.1250-0.3750 0.6250 band energies (ev): - - 10.0297 10.3509 11.0774 11.4511 11.6704 12.1390 12.5372 13.2391 - 13.2942 14.1287 15.3392 15.9195 24.1055 24.3122 29.7610 29.8516 - 32.9032 32.9745 - - k = 0.3750-0.1250 0.3750 band energies (ev): - - 8.5814 8.6280 11.2753 11.8474 11.9784 12.1582 12.5834 12.8003 - 12.9378 13.5831 13.7286 14.4998 27.1134 27.2801 32.6488 32.7156 - 39.6128 39.6734 - - k = 0.3750-0.1250 1.3750 band energies (ev): - - 10.0298 10.3508 11.0777 11.4488 11.6721 12.1387 12.5390 13.2326 - 13.2994 14.1289 15.3391 15.9196 24.1053 24.3122 29.7611 29.8515 - 32.9034 32.9744 - - k = 0.6250 0.3750 0.3750 band energies (ev): - - 9.6834 10.1794 11.5370 11.9746 12.1584 12.2407 12.7078 12.8333 - 13.5959 14.4650 15.5050 15.8932 20.5192 20.9038 33.7440 33.7516 - 36.0311 36.1015 - - k = 0.6250 0.3750 1.3750 band energies (ev): - - 9.6833 10.1795 11.5341 11.9965 12.1410 12.2294 12.7434 12.8072 - 13.5962 14.4650 15.5044 15.8935 20.5192 20.9038 33.7438 33.7517 - 36.0313 36.1013 - - k =-0.3750 0.6250-0.3750 band energies (ev): - - 9.6835 10.1793 11.5341 11.9966 12.1410 12.2293 12.7434 12.8072 - 13.5962 14.4650 15.5043 15.8936 20.5193 20.9037 33.7439 33.7516 - 36.0312 36.1015 - - k =-0.3750 0.6250 0.6250 band energies (ev): - - 9.6833 10.1794 11.5371 11.9744 12.1583 12.2407 12.7079 12.8333 - 13.5959 14.4649 15.5050 15.8933 20.5192 20.9038 33.7439 33.7517 - 36.0314 36.1012 - - k = 0.3750 0.1250 0.1250 band energies (ev): - - 7.3413 7.3666 11.2027 11.9741 12.0391 12.1833 12.6879 12.8720 - 13.0153 13.1782 13.4992 13.9246 31.2735 31.3753 36.2548 36.3333 - 36.7630 36.8198 - - k = 0.3750 0.1250 1.1250 band energies (ev): - - 10.4042 10.6647 10.8804 11.3125 11.6549 12.3333 12.9546 13.5577 - 13.6511 14.5059 19.0545 19.3252 22.3392 22.5393 26.0189 26.1743 - 28.3205 28.4162 - - k =-0.1250 0.3750-0.1250 band energies (ev): - - 7.3412 7.3667 11.2035 11.9712 12.0393 12.1828 12.7045 12.8449 - 13.0269 13.1834 13.4940 13.9257 31.2736 31.3753 36.2548 36.3333 - 36.7630 36.8198 - - k =-0.1250 0.3750 0.8750 band energies (ev): - - 10.4045 10.6646 10.8810 11.3111 11.6547 12.3357 12.9521 13.5539 - 13.6557 14.5059 19.0546 19.3250 22.3395 22.5392 26.0189 26.1742 - 28.3204 28.4164 - - k = 0.6250-0.1250-0.1250 band energies (ev): - - 9.3951 9.5451 10.6071 11.3319 12.0706 12.6488 12.7994 13.4883 - 13.6000 13.8173 14.3338 14.5202 28.1626 28.2801 31.5044 31.5735 - 32.3435 32.3980 - - k = 0.6250-0.1250 0.8750 band energies (ev): - - 10.4044 10.6647 10.8803 11.3124 11.6548 12.3334 12.9546 13.5577 - 13.6511 14.5059 19.0542 19.3254 22.3394 22.5392 26.0191 26.1741 - 28.3203 28.4164 - - k = 0.1250 0.1250 0.6250 band energies (ev): - - 9.3950 9.5452 10.6078 11.3311 12.0691 12.6596 12.7889 13.5004 - 13.5841 13.8258 14.3261 14.5244 28.1626 28.2801 31.5038 31.5740 - 32.3433 32.3983 - - k = 0.1250 0.1250 1.6250 band energies (ev): - - 7.3413 7.3666 11.2034 11.9713 12.0393 12.1829 12.7046 12.8450 - 13.0269 13.1833 13.4938 13.9257 31.2735 31.3753 36.2548 36.3333 - 36.7631 36.8197 - - k =-0.1250 0.6250-0.8750 band energies (ev): - - 10.4048 10.6650 10.8794 11.3120 11.6558 12.3340 12.9529 13.5516 - 13.6576 14.5059 19.0547 19.3251 22.3395 22.5391 26.0192 26.1742 - 28.3203 28.4163 - - k =-0.1250 0.6250 0.1250 band energies (ev): - - 9.3951 9.5451 10.6079 11.3310 12.0688 12.6597 12.7891 13.5004 - 13.5840 13.8257 14.3261 14.5245 28.1627 28.2800 31.5040 31.5738 - 32.3433 32.3982 - - k = 0.8750 0.1250 0.6250 band energies (ev): - - 10.4045 10.6648 10.8810 11.3110 11.6547 12.3357 12.9521 13.5538 - 13.6557 14.5059 19.0544 19.3252 22.3394 22.5393 26.0191 26.1740 - 28.3205 28.4162 - - k = 0.8750 0.1250 1.6250 band energies (ev): - - 10.4047 10.6650 10.8795 11.3120 11.6558 12.3339 12.9530 13.5516 - 13.6575 14.5059 19.0548 19.3250 22.3392 22.5393 26.0192 26.1741 - 28.3206 28.4161 - - k =-0.6250 0.8750-0.1250 band energies (ev): - - 10.4042 10.6647 10.8804 11.3125 11.6549 12.3332 12.9546 13.5577 - 13.6511 14.5059 19.0545 19.3252 22.3393 22.5393 26.0188 26.1744 - 28.3205 28.4162 - - k =-0.6250 0.8750 0.8750 band energies (ev): - - 7.3413 7.3666 11.2027 11.9741 12.0392 12.1833 12.6878 12.8718 - 13.0153 13.1782 13.4993 13.9245 31.2735 31.3754 36.2548 36.3332 - 36.7630 36.8198 - - k =-0.1250 0.8750 0.6250 band energies (ev): - - 10.4047 10.6650 10.8795 11.3120 11.6558 12.3339 12.9530 13.5516 - 13.6575 14.5059 19.0548 19.3251 22.3393 22.5393 26.0192 26.1742 - 28.3206 28.4161 - - k =-0.1250 0.8750 1.6250 band energies (ev): - - 10.4045 10.6647 10.8810 11.3110 11.6547 12.3357 12.9522 13.5538 - 13.6556 14.5059 19.0543 19.3253 22.3395 22.5392 26.0191 26.1741 - 28.3205 28.4162 - - k = 0.8750 0.6250-0.1250 band energies (ev): - - 10.4044 10.6647 10.8810 11.3111 11.6548 12.3356 12.9521 13.5539 - 13.6557 14.5059 19.0546 19.3250 22.3395 22.5392 26.0189 26.1743 - 28.3205 28.4163 - - k = 0.8750 0.6250 0.8750 band energies (ev): - - 7.3413 7.3666 11.2035 11.9712 12.0393 12.1828 12.7044 12.8450 - 13.0270 13.1834 13.4940 13.9257 31.2736 31.3753 36.2548 36.3332 - 36.7631 36.8197 - - k = 0.1250 0.3750-0.6250 band energies (ev): - - 10.0297 10.3509 11.0774 11.4511 11.6704 12.1390 12.5372 13.2391 - 13.2942 14.1287 15.3392 15.9195 24.1055 24.3122 29.7610 29.8516 - 32.9032 32.9745 - - k = 0.1250 0.3750 0.3750 band energies (ev): - - 8.5814 8.6281 11.2756 11.8482 11.9781 12.1580 12.5816 12.7941 - 12.9455 13.5898 13.7211 14.5003 27.1134 27.2801 32.6488 32.7156 - 39.6132 39.6730 - - k = 0.6250-0.1250 0.3750 band energies (ev): - - 10.0299 10.3506 11.0771 11.4510 11.6709 12.1395 12.5364 13.2473 - 13.2856 14.1290 15.3396 15.9195 24.1054 24.3122 29.7611 29.8514 - 32.9035 32.9744 - - k = 0.6250-0.1250 1.3750 band energies (ev): - - 10.3886 10.9611 11.0350 11.4995 11.5970 12.2624 12.5477 13.2340 - 13.3268 14.2140 17.7735 18.1098 21.2529 21.5429 27.2454 27.3740 - 34.3382 34.4026 - - k =-0.3750 0.6250 0.1250 band energies (ev): - - 10.0298 10.3508 11.0779 11.4488 11.6719 12.1387 12.5390 13.2326 - 13.2994 14.1289 15.3389 15.9198 24.1054 24.3122 29.7610 29.8515 - 32.9034 32.9744 - - k =-0.3750 0.6250 1.1250 band energies (ev): - - 10.0299 10.3506 11.0771 11.4510 11.6709 12.1395 12.5364 13.2474 - 13.2856 14.1290 15.3396 15.9195 24.1055 24.3121 29.7609 29.8517 - 32.9035 32.9744 - - k = 0.1250 0.6250 0.3750 band energies (ev): - - 10.0298 10.3508 11.0774 11.4510 11.6704 12.1391 12.5373 13.2390 - 13.2942 14.1288 15.3391 15.9196 24.1055 24.3122 29.7612 29.8515 - 32.9033 32.9744 - - k = 0.1250 0.6250 1.3750 band energies (ev): - - 10.3882 10.9598 11.0392 11.4902 11.6039 12.2657 12.5443 13.2250 - 13.3363 14.2135 17.7736 18.1097 21.2531 21.5428 27.2454 27.3741 - 34.3384 34.4025 - - k = 0.6250 0.3750 0.1250 band energies (ev): - - 10.0299 10.3506 11.0772 11.4509 11.6709 12.1396 12.5364 13.2473 - 13.2856 14.1290 15.3397 15.9194 24.1055 24.3121 29.7608 29.8517 - 32.9036 32.9743 - - k = 0.6250 0.3750 1.1250 band energies (ev): - - 10.0297 10.3509 11.0780 11.4487 11.6719 12.1388 12.5391 13.2326 - 13.2994 14.1289 15.3390 15.9198 24.1054 24.3122 29.7610 29.8516 - 32.9034 32.9744 - - k =-0.8750-0.1250-0.1250 band energies (ev): - - 9.7944 10.1902 10.2092 10.8868 12.8993 13.3334 13.6450 13.6651 - 14.1191 14.5799 16.8021 17.0434 24.9885 25.1851 26.3847 26.4793 - 30.0972 30.1145 - - k =-0.8750-0.1250 0.8750 band energies (ev): - - 9.7937 10.1911 10.2093 10.8862 12.8998 13.3326 13.6226 13.6923 - 14.1141 14.5808 16.8017 17.0436 24.9881 25.1852 26.3846 26.4794 - 30.0972 30.1144 - - k = 0.1250 0.1250-0.8750 band energies (ev): - - 9.7937 10.1909 10.2094 10.8863 12.8999 13.3326 13.6225 13.6923 - 14.1142 14.5808 16.8019 17.0433 24.9879 25.1853 26.3846 26.4795 - 30.0972 30.1145 - - k = 0.1250 0.1250 0.1250 band energies (ev): - - 5.8323 5.8729 11.5983 11.8247 11.8946 12.4177 12.6611 12.7476 - 12.9093 12.9418 13.5967 13.6200 35.2134 35.2379 38.9927 39.1151 - 41.0010 41.0235 - - k = 1.1250 0.3750 0.3750 band energies (ev): - - 10.3882 10.9598 11.0392 11.4902 11.6039 12.2657 12.5443 13.2250 - 13.3363 14.2135 17.7735 18.1097 21.2531 21.5428 27.2454 27.3742 - 34.3383 34.4026 - - k = 1.1250 0.3750 1.3750 band energies (ev): - - 10.0299 10.3507 11.0774 11.4511 11.6704 12.1391 12.5373 13.2390 - 13.2941 14.1288 15.3391 15.9196 24.1055 24.3121 29.7611 29.8515 - 32.9034 32.9744 - - k =-0.3750 1.1250-0.3750 band energies (ev): - - 10.3887 10.9610 11.0350 11.4995 11.5970 12.2624 12.5476 13.2341 - 13.3269 14.2139 17.7735 18.1098 21.2529 21.5429 27.2454 27.3741 - 34.3382 34.4027 - - k =-0.3750 1.1250 0.6250 band energies (ev): - - 10.0298 10.3507 11.0772 11.4510 11.6709 12.1395 12.5363 13.2475 - 13.2857 14.1290 15.3398 15.9194 24.1053 24.3122 29.7611 29.8515 - 32.9035 32.9744 - - the Fermi energy is 14.2816 ev - - Writing output data file ni_so.save - - PWSCF : 27.10s CPU time, 27.55s wall time - - init_run : 2.22s CPU - electrons : 24.65s CPU - - - electrons : 24.65s CPU - c_bands : 24.65s CPU - v_of_rho : 0.07s CPU - v_h : 0.00s CPU - v_xc : 0.07s CPU - newd : 0.24s CPU - - c_bands : 24.65s CPU - init_us_2 : 0.01s CPU ( 64 calls, 0.000 s avg) - cegterg : 23.67s CPU ( 135 calls, 0.175 s avg) - - - wfcrot : 0.73s CPU ( 64 calls, 0.011 s avg) - cegterg : 23.67s CPU ( 135 calls, 0.175 s avg) - h_psi : 14.75s CPU ( 1957 calls, 0.008 s avg) - g_psi : 0.54s CPU ( 1758 calls, 0.000 s avg) - overlap : 1.34s CPU ( 1758 calls, 0.001 s avg) - diaghg : 4.42s CPU ( 1822 calls, 0.002 s avg) - update : 0.90s CPU ( 1758 calls, 0.001 s avg) - last : 0.84s CPU ( 546 calls, 0.002 s avg) - - h_psi : 14.75s CPU ( 1957 calls, 0.008 s avg) - init : 0.49s CPU ( 1957 calls, 0.000 s avg) - firstfft : 6.00s CPU ( 28848 calls, 0.000 s avg) - secondfft : 6.43s CPU ( 28848 calls, 0.000 s avg) - add_vuspsi : 0.88s CPU ( 1957 calls, 0.000 s avg) - s_psi : 1.11s CPU ( 1957 calls, 0.001 s avg) - - General routines - ccalbec : 0.45s CPU ( 1957 calls, 0.000 s avg) - cft3 : 0.04s CPU ( 31 calls, 0.001 s avg) - cft3s : 10.28s CPU ( 115396 calls, 0.000 s avg) - interpolate : 0.01s CPU ( 4 calls, 0.001 s avg) - davcio : 0.00s CPU ( 64 calls, 0.000 s avg) - - Parallel routines diff --git a/examples/example35/reference/ni_so.phG.out b/examples/example35/reference/ni_so.phG.out deleted file mode 100644 index 484808cbd..000000000 --- a/examples/example35/reference/ni_so.phG.out +++ /dev/null @@ -1,317 +0,0 @@ - - Program PHONON v.3.2cvs starts ... - Today is 3Sep2007 at 9:53:45 - - Parallel version (MPI) - - Number of processors in use: 1 - - Ultrasoft (Vanderbilt) Pseudopotentials - - Planes per process (thick) : nr3 = 27 npp = 27 ncplane = 729 - Planes per process (smooth): nr3s= 15 npps= 15 ncplanes= 225 - - Proc/ planes cols G planes cols G columns G - Pool (dense grid) (smooth grid) (wavefct grid) - 1 27 451 6423 15 163 1411 61 331 - - - Check: negative/imaginary core charge= -0.000003 0.000000 - it, count: 1 0 0 - 1.000000 2.000000 3.000000 - - Fixed quantization axis for GGA: 1.000000 0.000000 0.000000 - it, count: 1 0 0 - 1.000000 2.000000 3.000000 - - - - bravais-lattice index = 2 - lattice parameter (a_0) = 6.6500 a.u. - unit-cell volume = 73.5199 (a.u.)^3 - number of atoms/cell = 1 - number of atomic types = 1 - kinetic-energy cut-off = 27.0000 Ry - charge density cut-off = 300.0000 Ry - convergence threshold = 1.0E-16 - beta = 0.7000 - number of iterations used = 4 - Exchange-correlation = SLA PW PBX PBC (1434) - Noncollinear calculation with spin-orbit - - celldm(1)= 6.65000 celldm(2)= 0.00000 celldm(3)= 0.00000 - celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 - - crystal axes: (cart. coord. in units of a_0) - a(1) = ( -0.5000 0.0000 0.5000 ) - a(2) = ( 0.0000 0.5000 0.5000 ) - a(3) = ( -0.5000 0.5000 0.0000 ) - - reciprocal axes: (cart. coord. in units 2 pi/a_0) - b(1) = ( -1.0000 -1.0000 1.0000 ) - b(2) = ( 1.0000 1.0000 1.0000 ) - b(3) = ( -1.0000 1.0000 -1.0000 ) - - - Atoms inside the unit cell: - - Cartesian axes - - site n. atom mass positions (a_0 units) - 1 Ni 58.6934 tau( 1) = ( 0.00000 0.00000 0.00000 ) - - Computing dynamical matrix for - q = ( 0.00000 0.00000 0.00000 ) - - 17 Sym.Ops. (with q -> -q+G ) - - - G cutoff = 336.0507 ( 6423 G-vectors) FFT grid: ( 27, 27, 27) - G cutoff = 120.9783 ( 1411 G-vectors) smooth grid: ( 15, 15, 15) - number of k points= 20 gaussian broad. (Ry)= 0.0200 ngauss = 1 - cart. coord. in units 2pi/a_0 - k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500 - k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0625000 - k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0625000 - k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0625000 - k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0625000 - k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0625000 - k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0625000 - k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0625000 - k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500 - k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0625000 - k( 11) = ( -0.1250000 -0.3750000 -0.3750000), wk = 0.0312500 - k( 12) = ( 0.6250000 0.3750000 0.3750000), wk = 0.0312500 - k( 13) = ( 0.3750000 0.1250000 0.1250000), wk = 0.0312500 - k( 14) = ( 0.6250000 -0.1250000 -0.1250000), wk = 0.0312500 - k( 15) = ( -0.1250000 0.6250000 -0.8750000), wk = 0.0625000 - k( 16) = ( 0.8750000 0.1250000 0.6250000), wk = 0.0625000 - k( 17) = ( 0.1250000 0.3750000 -0.6250000), wk = 0.0625000 - k( 18) = ( 0.6250000 -0.1250000 0.3750000), wk = 0.0625000 - k( 19) = ( -0.8750000 -0.1250000 -0.1250000), wk = 0.0312500 - k( 20) = ( 1.1250000 0.3750000 0.3750000), wk = 0.0312500 - - PseudoPot. # 1 for Ni read from file NirelPBE.RRKJ3.UPF - Pseudo is Ultrasoft + core correction, Zval = 10.0 - Using radial grid of 1195 points, 10 beta functions with: - l(1) = 0 - l(2) = 0 - l(3) = 1 - l(4) = 1 - l(5) = 1 - l(6) = 1 - l(7) = 2 - l(8) = 2 - l(9) = 2 - l(10) = 2 - Q(r) pseudized with 0 coefficients - - - - Atomic displacements: - There are 2 irreducible representations - - Representation 1 2 modes - To be done - - Representation 2 1 modes - To be done - PHONON : 11.21s CPU time, 11.26s wall time - - - Alpha used in Ewald sum = 2.8000 - it, count: 1 0 0 - 1.000000 2.000000 3.000000 - - - Representation # 1 modes # 1 2 - - Self-consistent Calculation - - Pert. # 1: Fermi energy shift (Ry) = 0.0000 0.0000 - Pert. # 2: Fermi energy shift (Ry) = 0.0000 0.0000 - - iter # 1 total cpu time : 15.5 secs av.it.: 4.2 - thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.674E-06 - - Pert. # 1: Fermi energy shift (Ry) = 0.0000 0.0000 - Pert. # 2: Fermi energy shift (Ry) = 0.0000 0.0000 - - iter # 2 total cpu time : 19.1 secs av.it.: 8.9 - thresh= 0.821E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.222E-08 - - Pert. # 1: Fermi energy shift (Ry) = 0.0000 0.0000 - Pert. # 2: Fermi energy shift (Ry) = 0.0000 0.0000 - - iter # 3 total cpu time : 22.5 secs av.it.: 8.4 - thresh= 0.471E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.216E-09 - - Pert. # 1: Fermi energy shift (Ry) = 0.0000 0.0000 - Pert. # 2: Fermi energy shift (Ry) = 0.0000 0.0000 - - iter # 4 total cpu time : 26.0 secs av.it.: 8.4 - thresh= 0.147E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.121E-11 - - Pert. # 1: Fermi energy shift (Ry) = 0.0000 0.0000 - Pert. # 2: Fermi energy shift (Ry) = 0.0000 0.0000 - - iter # 5 total cpu time : 29.5 secs av.it.: 8.6 - thresh= 0.110E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.192E-13 - - Pert. # 1: Fermi energy shift (Ry) = 0.0000 0.0000 - Pert. # 2: Fermi energy shift (Ry) = 0.0000 0.0000 - - iter # 6 total cpu time : 33.0 secs av.it.: 8.5 - thresh= 0.138E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.223E-15 - - Pert. # 1: Fermi energy shift (Ry) = 0.0000 0.0000 - Pert. # 2: Fermi energy shift (Ry) = 0.0000 0.0000 - - iter # 7 total cpu time : 36.5 secs av.it.: 8.6 - thresh= 0.149E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.686E-17 - - End of self-consistent calculation - - Convergence has been achieved - - - Representation # 2 mode # 3 - - Self-consistent Calculation - - Pert. # 1: Fermi energy shift (Ry) = 0.0000 0.0000 - - iter # 1 total cpu time : 38.6 secs av.it.: 4.1 - thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.270E-05 - - Pert. # 1: Fermi energy shift (Ry) = 0.0000 0.0000 - - iter # 2 total cpu time : 40.4 secs av.it.: 8.3 - thresh= 0.164E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.893E-08 - - Pert. # 1: Fermi energy shift (Ry) = 0.0000 0.0000 - - iter # 3 total cpu time : 42.1 secs av.it.: 7.5 - thresh= 0.945E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.877E-09 - - Pert. # 1: Fermi energy shift (Ry) = 0.0000 0.0000 - - iter # 4 total cpu time : 43.8 secs av.it.: 7.6 - thresh= 0.296E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.578E-11 - - Pert. # 1: Fermi energy shift (Ry) = 0.0000 0.0000 - - iter # 5 total cpu time : 45.5 secs av.it.: 7.7 - thresh= 0.240E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.915E-13 - - Pert. # 1: Fermi energy shift (Ry) = 0.0000 0.0000 - - iter # 6 total cpu time : 47.2 secs av.it.: 7.8 - thresh= 0.303E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.947E-15 - - Pert. # 1: Fermi energy shift (Ry) = 0.0000 0.0000 - - iter # 7 total cpu time : 48.9 secs av.it.: 7.8 - thresh= 0.308E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.372E-16 - - End of self-consistent calculation - - Convergence has been achieved - - Number of q in the star = 1 - List of q in the star: - 1 0.000000000 0.000000000 0.000000000 - - Diagonalizing the dynamical matrix - - q = ( 0.000000000 0.000000000 0.000000000 ) - - ************************************************************************** - omega( 1) = -0.130685 [THz] = -4.359205 [cm-1] - omega( 2) = -0.130685 [THz] = -4.359205 [cm-1] - omega( 3) = -0.130116 [THz] = -4.340223 [cm-1] - ************************************************************************** - - Mode symmetry, D_4h(4/mmm) [C_4h (4/m) ] magnetic point group: - - omega( 1 - 3) = -4.4 [cm-1] --> A_2u X_4' M_4' I - omega( 1 - 3) = -4.4 [cm-1] --> E_u X_5' M_5' I - - ************************************************************************** - - PHONON : 49.13s CPU time, 50.35s wall time - - INITIALIZATION: - phq_setup : 0.37s CPU - phq_init : 10.25s CPU - - phq_init : 10.25s CPU - set_drhoc : 0.91s CPU ( 3 calls, 0.303 s avg) - init_vloc : 0.00s CPU ( 2 calls, 0.002 s avg) - init_us_1 : 1.64s CPU - newd : 0.24s CPU - dvanqq : 1.21s CPU - drho : 6.70s CPU - - DYNAMICAL MATRIX: - dynmat0 : 1.10s CPU - phqscf : 36.82s CPU - dynmatrix : 0.00s CPU - - phqscf : 36.82s CPU - solve_linter : 36.57s CPU ( 2 calls, 18.284 s avg) - drhodv : 0.25s CPU ( 2 calls, 0.127 s avg) - - dynmat0 : 1.10s CPU - dynmat_us : 0.42s CPU - d2ionq : 0.00s CPU - dynmatcc : 0.68s CPU - - dynmat_us : 0.42s CPU - addusdynmat : 0.04s CPU - - phqscf : 36.82s CPU - solve_linter : 36.57s CPU ( 2 calls, 18.284 s avg) - - solve_linter : 36.57s CPU ( 2 calls, 18.284 s avg) - dvqpsi_us : 0.92s CPU ( 60 calls, 0.015 s avg) - ortho : 0.53s CPU ( 420 calls, 0.001 s avg) - cgsolve : 21.15s CPU ( 420 calls, 0.050 s avg) - incdrhoscf : 1.97s CPU ( 420 calls, 0.005 s avg) - addusddens : 3.05s CPU ( 16 calls, 0.191 s avg) - vpsifft : 1.42s CPU ( 360 calls, 0.004 s avg) - dv_of_drho : 1.76s CPU ( 21 calls, 0.084 s avg) - mix_pot : 0.24s CPU ( 14 calls, 0.017 s avg) - ef_shift : 0.05s CPU ( 16 calls, 0.003 s avg) - localdos : 0.71s CPU ( 2 calls, 0.356 s avg) - psymdvscf : 0.32s CPU ( 14 calls, 0.023 s avg) - newdq : 3.05s CPU ( 14 calls, 0.218 s avg) - adddvscf : 0.27s CPU ( 360 calls, 0.001 s avg) - drhodvus : 0.00s CPU ( 2 calls, 0.002 s avg) - - dvqpsi_us : 0.92s CPU ( 60 calls, 0.015 s avg) - dvqpsi_us_on : 0.55s CPU ( 60 calls, 0.009 s avg) - - cgsolve : 21.15s CPU ( 420 calls, 0.050 s avg) - ch_psi : 20.84s CPU ( 3906 calls, 0.005 s avg) - - ch_psi : 20.84s CPU ( 3906 calls, 0.005 s avg) - h_psiq : 18.10s CPU ( 3906 calls, 0.005 s avg) - last : 2.69s CPU ( 3906 calls, 0.001 s avg) - - h_psiq : 18.10s CPU ( 3906 calls, 0.005 s avg) - firstfft : 6.89s CPU ( 36717 calls, 0.000 s avg) - secondfft : 6.73s CPU ( 36717 calls, 0.000 s avg) - add_vuspsi : 1.13s CPU ( 3906 calls, 0.000 s avg) - - incdrhoscf : 1.97s CPU ( 420 calls, 0.005 s avg) - - drhodvus : 0.00s CPU ( 2 calls, 0.002 s avg) - - General routines - ccalbec : 1.69s CPU ( 9192 calls, 0.000 s avg) - cft3 : 1.34s CPU ( 1159 calls, 0.001 s avg) - cft3s : 13.74s CPU ( 188025 calls, 0.000 s avg) - cinterpolate : 0.27s CPU ( 188 calls, 0.001 s avg) - davcio : 0.01s CPU ( 1930 calls, 0.000 s avg) - write_rec : 0.00s CPU ( 14 calls, 0.000 s avg) - - Parallel routines diff --git a/examples/example35/reference/ni_so.phX.out b/examples/example35/reference/ni_so.phX.out deleted file mode 100644 index 0d57c4f47..000000000 --- a/examples/example35/reference/ni_so.phX.out +++ /dev/null @@ -1,358 +0,0 @@ - - Program PHONON v.3.2cvs starts ... - Today is 3Sep2007 at 9:55: 3 - - Parallel version (MPI) - - Number of processors in use: 1 - - Ultrasoft (Vanderbilt) Pseudopotentials - - Planes per process (thick) : nr3 = 27 npp = 27 ncplane = 729 - Planes per process (smooth): nr3s= 15 npps= 15 ncplanes= 225 - - Proc/ planes cols G planes cols G columns G - Pool (dense grid) (smooth grid) (wavefct grid) - 1 27 451 6423 15 163 1411 85 531 - - - Check: negative/imaginary core charge= -0.000003 0.000000 - it, count: 1 0 0 - 1.000000 2.000000 3.000000 - - Fixed quantization axis for GGA: 1.000000 0.000000 0.000000 - it, count: 1 0 0 - 1.000000 2.000000 3.000000 - - - - bravais-lattice index = 2 - lattice parameter (a_0) = 6.6500 a.u. - unit-cell volume = 73.5199 (a.u.)^3 - number of atoms/cell = 1 - number of atomic types = 1 - kinetic-energy cut-off = 27.0000 Ry - charge density cut-off = 300.0000 Ry - convergence threshold = 1.0E-14 - beta = 0.7000 - number of iterations used = 4 - Exchange-correlation = SLA PW PBX PBC (1434) - Noncollinear calculation with spin-orbit - - celldm(1)= 6.65000 celldm(2)= 0.00000 celldm(3)= 0.00000 - celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 - - crystal axes: (cart. coord. in units of a_0) - a(1) = ( -0.5000 0.0000 0.5000 ) - a(2) = ( 0.0000 0.5000 0.5000 ) - a(3) = ( -0.5000 0.5000 0.0000 ) - - reciprocal axes: (cart. coord. in units 2 pi/a_0) - b(1) = ( -1.0000 -1.0000 1.0000 ) - b(2) = ( 1.0000 1.0000 1.0000 ) - b(3) = ( -1.0000 1.0000 -1.0000 ) - - - Atoms inside the unit cell: - - Cartesian axes - - site n. atom mass positions (a_0 units) - 1 Ni 58.6934 tau( 1) = ( 0.00000 0.00000 0.00000 ) - - Computing dynamical matrix for - q = ( 0.00000 0.00000 1.00000 ) - - 9 Sym.Ops. (with q -> -q+G ) - - - G cutoff = 336.0507 ( 6423 G-vectors) FFT grid: ( 27, 27, 27) - G cutoff = 120.9783 ( 1411 G-vectors) smooth grid: ( 15, 15, 15) - number of k points= 64 gaussian broad. (Ry)= 0.0200 ngauss = 1 - cart. coord. in units 2pi/a_0 - k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500 - k( 2) = ( -0.1250000 0.1250000 1.1250000), wk = 0.0000000 - k( 3) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0312500 - k( 4) = ( -0.3750000 0.3750000 0.8750000), wk = 0.0000000 - k( 5) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0312500 - k( 6) = ( 0.3750000 -0.3750000 1.6250000), wk = 0.0000000 - k( 7) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0312500 - k( 8) = ( 0.1250000 -0.1250000 1.3750000), wk = 0.0000000 - k( 9) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0312500 - k( 10) = ( -0.1250000 0.6250000 1.1250000), wk = 0.0000000 - k( 11) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0312500 - k( 12) = ( 0.6250000 -0.1250000 1.8750000), wk = 0.0000000 - k( 13) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0312500 - k( 14) = ( 0.3750000 0.1250000 1.6250000), wk = 0.0000000 - k( 15) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0312500 - k( 16) = ( -0.1250000 -0.8750000 1.1250000), wk = 0.0000000 - k( 17) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500 - k( 18) = ( -0.3750000 0.3750000 1.3750000), wk = 0.0000000 - k( 19) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0312500 - k( 20) = ( 0.3750000 -0.3750000 2.1250000), wk = 0.0000000 - k( 21) = ( -0.1250000 -0.3750000 -0.3750000), wk = 0.0312500 - k( 22) = ( -0.1250000 -0.3750000 0.6250000), wk = 0.0000000 - k( 23) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0312500 - k( 24) = ( 0.3750000 -0.1250000 1.3750000), wk = 0.0000000 - k( 25) = ( 0.6250000 0.3750000 0.3750000), wk = 0.0312500 - k( 26) = ( 0.6250000 0.3750000 1.3750000), wk = 0.0000000 - k( 27) = ( -0.3750000 0.6250000 -0.3750000), wk = 0.0312500 - k( 28) = ( -0.3750000 0.6250000 0.6250000), wk = 0.0000000 - k( 29) = ( 0.3750000 0.1250000 0.1250000), wk = 0.0312500 - k( 30) = ( 0.3750000 0.1250000 1.1250000), wk = 0.0000000 - k( 31) = ( -0.1250000 0.3750000 -0.1250000), wk = 0.0312500 - k( 32) = ( -0.1250000 0.3750000 0.8750000), wk = 0.0000000 - k( 33) = ( 0.6250000 -0.1250000 -0.1250000), wk = 0.0312500 - k( 34) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0000000 - k( 35) = ( 0.1250000 0.1250000 0.6250000), wk = 0.0312500 - k( 36) = ( 0.1250000 0.1250000 1.6250000), wk = 0.0000000 - k( 37) = ( -0.1250000 0.6250000 -0.8750000), wk = 0.0312500 - k( 38) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0000000 - k( 39) = ( 0.8750000 0.1250000 0.6250000), wk = 0.0312500 - k( 40) = ( 0.8750000 0.1250000 1.6250000), wk = 0.0000000 - k( 41) = ( -0.6250000 0.8750000 -0.1250000), wk = 0.0312500 - k( 42) = ( -0.6250000 0.8750000 0.8750000), wk = 0.0000000 - k( 43) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0312500 - k( 44) = ( -0.1250000 0.8750000 1.6250000), wk = 0.0000000 - k( 45) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0312500 - k( 46) = ( 0.8750000 0.6250000 0.8750000), wk = 0.0000000 - k( 47) = ( 0.1250000 0.3750000 -0.6250000), wk = 0.0312500 - k( 48) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0000000 - k( 49) = ( 0.6250000 -0.1250000 0.3750000), wk = 0.0312500 - k( 50) = ( 0.6250000 -0.1250000 1.3750000), wk = 0.0000000 - k( 51) = ( -0.3750000 0.6250000 0.1250000), wk = 0.0312500 - k( 52) = ( -0.3750000 0.6250000 1.1250000), wk = 0.0000000 - k( 53) = ( 0.1250000 0.6250000 0.3750000), wk = 0.0312500 - k( 54) = ( 0.1250000 0.6250000 1.3750000), wk = 0.0000000 - k( 55) = ( 0.6250000 0.3750000 0.1250000), wk = 0.0312500 - k( 56) = ( 0.6250000 0.3750000 1.1250000), wk = 0.0000000 - k( 57) = ( -0.8750000 -0.1250000 -0.1250000), wk = 0.0312500 - k( 58) = ( -0.8750000 -0.1250000 0.8750000), wk = 0.0000000 - k( 59) = ( 0.1250000 0.1250000 -0.8750000), wk = 0.0312500 - k( 60) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0000000 - k( 61) = ( 1.1250000 0.3750000 0.3750000), wk = 0.0312500 - k( 62) = ( 1.1250000 0.3750000 1.3750000), wk = 0.0000000 - k( 63) = ( -0.3750000 1.1250000 -0.3750000), wk = 0.0312500 - k( 64) = ( -0.3750000 1.1250000 0.6250000), wk = 0.0000000 - - PseudoPot. # 1 for Ni read from file NirelPBE.RRKJ3.UPF - Pseudo is Ultrasoft + core correction, Zval = 10.0 - Using radial grid of 1195 points, 10 beta functions with: - l(1) = 0 - l(2) = 0 - l(3) = 1 - l(4) = 1 - l(5) = 1 - l(6) = 1 - l(7) = 2 - l(8) = 2 - l(9) = 2 - l(10) = 2 - Q(r) pseudized with 0 coefficients - - - - Atomic displacements: - There are 3 irreducible representations - - Representation 1 1 modes - To be done - - Representation 2 1 modes - To be done - - Representation 3 1 modes - To be done - PHONON : 15.91s CPU time, 15.97s wall time - - - Alpha used in Ewald sum = 2.8000 - it, count: 1 0 0 - 1.000000 2.000000 3.000000 - - - Representation # 1 mode # 1 - - Self-consistent Calculation - - iter # 1 total cpu time : 19.8 secs av.it.: 5.2 - thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.581E-04 - - iter # 2 total cpu time : 22.8 secs av.it.: 8.6 - thresh= 0.762E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.334E-04 - - iter # 3 total cpu time : 25.7 secs av.it.: 7.9 - thresh= 0.578E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.331E-08 - - iter # 4 total cpu time : 28.6 secs av.it.: 8.2 - thresh= 0.576E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.429E-10 - - iter # 5 total cpu time : 31.4 secs av.it.: 7.8 - thresh= 0.655E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.133E-11 - - iter # 6 total cpu time : 34.2 secs av.it.: 7.9 - thresh= 0.116E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.252E-13 - - iter # 7 total cpu time : 37.1 secs av.it.: 8.2 - thresh= 0.159E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.427E-15 - - End of self-consistent calculation - - Convergence has been achieved - - - Representation # 2 mode # 2 - - Self-consistent Calculation - - iter # 1 total cpu time : 39.8 secs av.it.: 4.5 - thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.688E-05 - - iter # 2 total cpu time : 42.8 secs av.it.: 8.6 - thresh= 0.262E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.255E-06 - - iter # 3 total cpu time : 45.8 secs av.it.: 8.5 - thresh= 0.505E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.107E-08 - - iter # 4 total cpu time : 48.6 secs av.it.: 8.1 - thresh= 0.328E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.481E-11 - - iter # 5 total cpu time : 51.4 secs av.it.: 7.7 - thresh= 0.219E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.306E-12 - - iter # 6 total cpu time : 54.3 secs av.it.: 8.1 - thresh= 0.553E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.176E-13 - - iter # 7 total cpu time : 57.2 secs av.it.: 8.2 - thresh= 0.133E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.175E-15 - - End of self-consistent calculation - - Convergence has been achieved - - - Representation # 3 mode # 3 - - Self-consistent Calculation - - iter # 1 total cpu time : 59.9 secs av.it.: 4.6 - thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.688E-05 - - iter # 2 total cpu time : 62.9 secs av.it.: 8.6 - thresh= 0.262E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.255E-06 - - iter # 3 total cpu time : 65.9 secs av.it.: 8.6 - thresh= 0.505E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.106E-08 - - iter # 4 total cpu time : 68.7 secs av.it.: 8.1 - thresh= 0.326E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.405E-11 - - iter # 5 total cpu time : 71.5 secs av.it.: 7.8 - thresh= 0.201E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.242E-12 - - iter # 6 total cpu time : 74.4 secs av.it.: 8.1 - thresh= 0.492E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.148E-13 - - iter # 7 total cpu time : 77.3 secs av.it.: 8.2 - thresh= 0.121E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.114E-15 - - End of self-consistent calculation - - Convergence has been achieved - - Number of q in the star = 2 - List of q in the star: - 1 0.000000000 0.000000000 1.000000000 - 2 0.000000000 1.000000000 0.000000000 - - Diagonalizing the dynamical matrix - - q = ( 0.000000000 0.000000000 1.000000000 ) - - ************************************************************************** - omega( 1) = 6.425256 [THz] = 214.324880 [cm-1] - omega( 2) = 6.427450 [THz] = 214.398065 [cm-1] - omega( 3) = 8.503569 [THz] = 283.650425 [cm-1] - ************************************************************************** - - Mode symmetry, D_2h (mmm) [C_2h (2/m) ] magnetic point group: - - omega( 1 - 1) = 214.3 [cm-1] --> B_2u - omega( 2 - 2) = 214.4 [cm-1] --> B_3u - omega( 3 - 3) = 283.7 [cm-1] --> B_1u - - ************************************************************************** - - PHONON : 1m17.56s CPU time, 1m19.44s wall time - - INITIALIZATION: - phq_setup : 0.36s CPU - phq_init : 14.61s CPU - - phq_init : 14.61s CPU - set_drhoc : 0.91s CPU ( 3 calls, 0.303 s avg) - init_vloc : 0.00s CPU ( 2 calls, 0.002 s avg) - init_us_1 : 1.73s CPU - newd : 0.24s CPU - dvanqq : 1.42s CPU - drho : 10.75s CPU - - DYNAMICAL MATRIX: - dynmat0 : 1.32s CPU - phqscf : 60.33s CPU - dynmatrix : 0.00s CPU - - phqscf : 60.33s CPU - solve_linter : 59.79s CPU ( 3 calls, 19.930 s avg) - drhodv : 0.54s CPU ( 3 calls, 0.181 s avg) - - dynmat0 : 1.32s CPU - dynmat_us : 0.64s CPU - d2ionq : 0.00s CPU - dynmatcc : 0.68s CPU - - dynmat_us : 0.64s CPU - addusdynmat : 0.04s CPU - - phqscf : 60.33s CPU - solve_linter : 59.79s CPU ( 3 calls, 19.930 s avg) - - solve_linter : 59.79s CPU ( 3 calls, 19.930 s avg) - dvqpsi_us : 1.51s CPU ( 96 calls, 0.016 s avg) - ortho : 0.84s CPU ( 672 calls, 0.001 s avg) - cgsolve : 37.36s CPU ( 672 calls, 0.056 s avg) - incdrhoscf : 3.32s CPU ( 672 calls, 0.005 s avg) - addusddens : 6.17s CPU ( 24 calls, 0.257 s avg) - vpsifft : 2.59s CPU ( 576 calls, 0.005 s avg) - dv_of_drho : 1.69s CPU ( 21 calls, 0.080 s avg) - mix_pot : 0.21s CPU ( 21 calls, 0.010 s avg) - psymdvscf : 0.20s CPU ( 21 calls, 0.009 s avg) - newdq : 5.04s CPU ( 21 calls, 0.240 s avg) - adddvscf : 0.45s CPU ( 576 calls, 0.001 s avg) - drhodvus : 0.00s CPU ( 3 calls, 0.001 s avg) - - dvqpsi_us : 1.51s CPU ( 96 calls, 0.016 s avg) - dvqpsi_us_on : 0.82s CPU ( 96 calls, 0.009 s avg) - - cgsolve : 37.36s CPU ( 672 calls, 0.056 s avg) - ch_psi : 36.89s CPU ( 6278 calls, 0.006 s avg) - - ch_psi : 36.89s CPU ( 6278 calls, 0.006 s avg) - h_psiq : 32.47s CPU ( 6278 calls, 0.005 s avg) - last : 4.31s CPU ( 6278 calls, 0.001 s avg) - - h_psiq : 32.47s CPU ( 6278 calls, 0.005 s avg) - firstfft : 12.22s CPU ( 58629 calls, 0.000 s avg) - secondfft : 13.11s CPU ( 58629 calls, 0.000 s avg) - add_vuspsi : 1.89s CPU ( 6278 calls, 0.000 s avg) - - incdrhoscf : 3.32s CPU ( 672 calls, 0.005 s avg) - - drhodvus : 0.00s CPU ( 3 calls, 0.001 s avg) - - General routines - ccalbec : 2.71s CPU ( 14828 calls, 0.000 s avg) - cft3 : 1.26s CPU ( 1101 calls, 0.001 s avg) - cft3s : 25.81s CPU ( 298276 calls, 0.000 s avg) - cinterpolate : 0.25s CPU ( 180 calls, 0.001 s avg) - davcio : 0.02s CPU ( 3703 calls, 0.000 s avg) - write_rec : 0.00s CPU ( 21 calls, 0.000 s avg) - - Parallel routines diff --git a/examples/example35/reference/ni_so.scf.out b/examples/example35/reference/ni_so.scf.out deleted file mode 100644 index c3478f024..000000000 --- a/examples/example35/reference/ni_so.scf.out +++ /dev/null @@ -1,627 +0,0 @@ - - Program PWSCF v.3.2cvs starts ... - Today is 3Sep2007 at 9:53:25 - - Parallel version (MPI) - - Number of processors in use: 1 - - Ultrasoft (Vanderbilt) Pseudopotentials - - Current dimensions of program pwscf are: - - ntypx = 10 npk = 40000 lmax = 3 - nchix = 6 ndmx = 2500 nbrx = 14 nqfx = 8 - - Fixed quantization axis for GGA: 1.000000 0.000000 0.000000 - - Planes per process (thick) : nr3 = 27 npp = 27 ncplane = 729 - Planes per process (smooth): nr3s= 15 npps= 15 ncplanes= 225 - - Proc/ planes cols G planes cols G columns G - Pool (dense grid) (smooth grid) (wavefct grid) - 1 27 451 6423 15 163 1411 61 331 - - Generating pointlists ... - new r_m : 0.2917 - - - bravais-lattice index = 2 - lattice parameter (a_0) = 6.6500 a.u. - unit-cell volume = 73.5199 (a.u.)^3 - number of atoms/cell = 1 - number of atomic types = 1 - number of electrons = 10.00 - number of Kohn-Sham states= 18 - kinetic-energy cutoff = 27.0000 Ry - charge density cutoff = 300.0000 Ry - convergence threshold = 1.0E-12 - mixing beta = 0.7000 - number of iterations used = 8 plain mixing - Exchange-correlation = SLA PW PBX PBC (1434) - Noncollinear calculation with spin-orbit - - - celldm(1)= 6.650000 celldm(2)= 0.000000 celldm(3)= 0.000000 - celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 - - crystal axes: (cart. coord. in units of a_0) - a(1) = ( -0.500000 0.000000 0.500000 ) - a(2) = ( 0.000000 0.500000 0.500000 ) - a(3) = ( -0.500000 0.500000 0.000000 ) - - reciprocal axes: (cart. coord. in units 2 pi/a_0) - b(1) = ( -1.000000 -1.000000 1.000000 ) - b(2) = ( 1.000000 1.000000 1.000000 ) - b(3) = ( -1.000000 1.000000 -1.000000 ) - - - PseudoPot. # 1 for Ni read from file NirelPBE.RRKJ3.UPF - Pseudo is Ultrasoft + core correction, Zval = 10.0 - Using radial grid of 1195 points, 10 beta functions with: - l(1) = 0 - l(2) = 0 - l(3) = 1 - l(4) = 1 - l(5) = 1 - l(6) = 1 - l(7) = 2 - l(8) = 2 - l(9) = 2 - l(10) = 2 - Q(r) pseudized with 0 coefficients - - - atomic species valence mass pseudopotential - Ni 10.00 58.69340 Ni( 1.00) - - 16 Sym.Ops. (with inversion) - - - Cartesian axes - - site n. atom positions (a_0 units) - 1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) - - number of k points= 20 gaussian broad. (Ry)= 0.0200 ngauss = 1 - cart. coord. in units 2pi/a_0 - k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500 - k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0625000 - k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0625000 - k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0625000 - k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0625000 - k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0625000 - k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0625000 - k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0625000 - k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500 - k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0625000 - k( 11) = ( -0.1250000 -0.3750000 -0.3750000), wk = 0.0312500 - k( 12) = ( 0.6250000 0.3750000 0.3750000), wk = 0.0312500 - k( 13) = ( 0.3750000 0.1250000 0.1250000), wk = 0.0312500 - k( 14) = ( 0.6250000 -0.1250000 -0.1250000), wk = 0.0312500 - k( 15) = ( -0.1250000 0.6250000 -0.8750000), wk = 0.0625000 - k( 16) = ( 0.8750000 0.1250000 0.6250000), wk = 0.0625000 - k( 17) = ( 0.1250000 0.3750000 -0.6250000), wk = 0.0625000 - k( 18) = ( 0.6250000 -0.1250000 0.3750000), wk = 0.0625000 - k( 19) = ( -0.8750000 -0.1250000 -0.1250000), wk = 0.0312500 - k( 20) = ( 1.1250000 0.3750000 0.3750000), wk = 0.0312500 - - G cutoff = 336.0507 ( 6423 G-vectors) FFT grid: ( 27, 27, 27) - G cutoff = 120.9783 ( 1411 G-vectors) smooth grid: ( 15, 15, 15) - - Largest allocated arrays est. size (Mb) dimensions - Kohn-Sham Wavefunctions 0.10 Mb ( 358, 18) - NL pseudopotentials 0.09 Mb ( 179, 34) - Each V/rho on FFT grid 0.30 Mb ( 19683) - Each G-vector array 0.05 Mb ( 6423) - G-vector shells 0.00 Mb ( 115) - Largest temporary arrays est. size (Mb) dimensions - Auxiliary wavefunctions 0.39 Mb ( 358, 72) - Each subspace H/S matrix 0.08 Mb ( 72, 72) - Each matrix 0.02 Mb ( 34, 2, 18) - Arrays for rho mixing 2.40 Mb ( 19683, 8) - - Check: negative/imaginary core charge= -0.000003 0.000000 - - Initial potential from superposition of free atoms - - starting charge 9.99954, renormalised to 10.00000 - it, count: 1 0 0 - 1.000000 2.000000 3.000000 - - ============================================================================== - atom number 1 relative position : 0.0000 0.0000 0.0000 - charge : 8.914207 - magnetization : 4.457103 0.000000 0.000000 - magnetization/charge: 0.500000 0.000000 0.000000 - polar coord.: r, theta, phi [deg] : 4.457103 90.000000 0.000000 - - ============================================================================== - Starting wfc are 12 atomic + 6 random wfc - - total cpu time spent up to now is 2.49 secs - - per-process dynamical memory: 13.1 Mb - - Self-consistent Calculation - - iteration # 1 ecut= 27.00 Ry beta=0.70 - Davidson diagonalization with overlap - ethr = 1.00E-02, avg # of iterations = 4.4 - it, count: 1 0 0 - 1.000000 2.000000 3.000000 - - ============================================================================== - atom number 1 relative position : 0.0000 0.0000 0.0000 - charge : 8.524796 - magnetization : 2.472493 0.000000 0.000000 - magnetization/charge: 0.290035 0.000000 0.000000 - polar coord.: r, theta, phi [deg] : 2.472493 90.000000 0.000000 - - ============================================================================== - - total cpu time spent up to now is 4.22 secs - - total energy = -90.41699959 Ry - Harris-Foulkes estimate = -90.58664939 Ry - estimated scf accuracy < 0.60356607 Ry - - total magnetization = 1.62 0.00 0.00 Bohr mag/cell - absolute magnetization = 1.63 Bohr mag/cell - - iteration # 2 ecut= 27.00 Ry beta=0.70 - Davidson diagonalization with overlap - ethr = 6.04E-03, avg # of iterations = 2.0 - it, count: 1 0 0 - 1.000000 2.000000 3.000000 - - ============================================================================== - atom number 1 relative position : 0.0000 0.0000 0.0000 - charge : 8.727682 - magnetization : 1.914444 0.000000 0.000000 - magnetization/charge: 0.219353 0.000000 0.000000 - polar coord.: r, theta, phi [deg] : 1.914444 90.000000 0.000000 - - ============================================================================== - - total cpu time spent up to now is 5.59 secs - - total energy = -90.54628521 Ry - Harris-Foulkes estimate = -90.84925362 Ry - estimated scf accuracy < 0.82515410 Ry - - total magnetization = 0.69 0.00 0.00 Bohr mag/cell - absolute magnetization = 0.74 Bohr mag/cell - - iteration # 3 ecut= 27.00 Ry beta=0.70 - Davidson diagonalization with overlap - ethr = 6.04E-03, avg # of iterations = 1.1 - it, count: 1 0 0 - 1.000000 2.000000 3.000000 - - ============================================================================== - atom number 1 relative position : 0.0000 0.0000 0.0000 - charge : 8.735979 - magnetization : 0.625148 0.000000 0.000000 - magnetization/charge: 0.071560 0.000000 0.000000 - polar coord.: r, theta, phi [deg] : 0.625148 90.000000 0.000000 - - ============================================================================== - - total cpu time spent up to now is 6.83 secs - - total energy = -90.68987845 Ry - Harris-Foulkes estimate = -90.67048524 Ry - estimated scf accuracy < 0.02633018 Ry - - total magnetization = 0.83 0.00 0.00 Bohr mag/cell - absolute magnetization = 0.98 Bohr mag/cell - - iteration # 4 ecut= 27.00 Ry beta=0.70 - Davidson diagonalization with overlap - ethr = 2.63E-04, avg # of iterations = 1.8 - it, count: 1 0 0 - 1.000000 2.000000 3.000000 - - ============================================================================== - atom number 1 relative position : 0.0000 0.0000 0.0000 - charge : 8.734340 - magnetization : 0.751428 0.000000 0.000000 - magnetization/charge: 0.086031 0.000000 0.000000 - polar coord.: r, theta, phi [deg] : 0.751428 90.000000 0.000000 - - ============================================================================== - - total cpu time spent up to now is 8.11 secs - - total energy = -90.69738104 Ry - Harris-Foulkes estimate = -90.69722420 Ry - estimated scf accuracy < 0.00104017 Ry - - total magnetization = 0.69 0.00 0.00 Bohr mag/cell - absolute magnetization = 0.81 Bohr mag/cell - - iteration # 5 ecut= 27.00 Ry beta=0.70 - Davidson diagonalization with overlap - ethr = 1.04E-05, avg # of iterations = 3.0 - it, count: 1 0 0 - 1.000000 2.000000 3.000000 - - ============================================================================== - atom number 1 relative position : 0.0000 0.0000 0.0000 - charge : 8.739357 - magnetization : 0.719229 0.000000 0.000000 - magnetization/charge: 0.082298 0.000000 0.000000 - polar coord.: r, theta, phi [deg] : 0.719229 90.000000 0.000000 - - ============================================================================== - - total cpu time spent up to now is 9.49 secs - - total energy = -90.69765937 Ry - Harris-Foulkes estimate = -90.69766437 Ry - estimated scf accuracy < 0.00009917 Ry - - total magnetization = 0.69 0.00 0.00 Bohr mag/cell - absolute magnetization = 0.79 Bohr mag/cell - - iteration # 6 ecut= 27.00 Ry beta=0.70 - Davidson diagonalization with overlap - ethr = 9.92E-07, avg # of iterations = 2.0 - it, count: 1 0 0 - 1.000000 2.000000 3.000000 - - ============================================================================== - atom number 1 relative position : 0.0000 0.0000 0.0000 - charge : 8.738356 - magnetization : 0.724826 0.000000 0.000000 - magnetization/charge: 0.082948 0.000000 0.000000 - polar coord.: r, theta, phi [deg] : 0.724826 90.000000 0.000000 - - ============================================================================== - - total cpu time spent up to now is 10.81 secs - - total energy = -90.69769903 Ry - Harris-Foulkes estimate = -90.69769577 Ry - estimated scf accuracy < 0.00001361 Ry - - total magnetization = 0.69 0.00 0.00 Bohr mag/cell - absolute magnetization = 0.78 Bohr mag/cell - - iteration # 7 ecut= 27.00 Ry beta=0.70 - Davidson diagonalization with overlap - ethr = 1.36E-07, avg # of iterations = 1.2 - it, count: 1 0 0 - 1.000000 2.000000 3.000000 - - ============================================================================== - atom number 1 relative position : 0.0000 0.0000 0.0000 - charge : 8.738097 - magnetization : 0.728699 0.000000 0.000000 - magnetization/charge: 0.083393 0.000000 0.000000 - polar coord.: r, theta, phi [deg] : 0.728699 90.000000 0.000000 - - ============================================================================== - - total cpu time spent up to now is 12.06 secs - - total energy = -90.69769997 Ry - Harris-Foulkes estimate = -90.69769894 Ry - estimated scf accuracy < 0.00000235 Ry - - total magnetization = 0.69 0.00 0.00 Bohr mag/cell - absolute magnetization = 0.78 Bohr mag/cell - - iteration # 8 ecut= 27.00 Ry beta=0.70 - Davidson diagonalization with overlap - ethr = 2.35E-08, avg # of iterations = 1.9 - it, count: 1 0 0 - 1.000000 2.000000 3.000000 - - ============================================================================== - atom number 1 relative position : 0.0000 0.0000 0.0000 - charge : 8.738091 - magnetization : 0.729329 0.000000 0.000000 - magnetization/charge: 0.083466 0.000000 0.000000 - polar coord.: r, theta, phi [deg] : 0.729329 90.000000 0.000000 - - ============================================================================== - - total cpu time spent up to now is 13.34 secs - - total energy = -90.69770162 Ry - Harris-Foulkes estimate = -90.69770153 Ry - estimated scf accuracy < 0.00000004 Ry - - total magnetization = 0.69 0.00 0.00 Bohr mag/cell - absolute magnetization = 0.78 Bohr mag/cell - - iteration # 9 ecut= 27.00 Ry beta=0.70 - Davidson diagonalization with overlap - ethr = 3.82E-10, avg # of iterations = 2.3 - it, count: 1 0 0 - 1.000000 2.000000 3.000000 - - ============================================================================== - atom number 1 relative position : 0.0000 0.0000 0.0000 - charge : 8.738095 - magnetization : 0.729314 0.000000 0.000000 - magnetization/charge: 0.083464 0.000000 0.000000 - polar coord.: r, theta, phi [deg] : 0.729314 90.000000 0.000000 - - ============================================================================== - - total cpu time spent up to now is 14.70 secs - - total energy = -90.69770188 Ry - Harris-Foulkes estimate = -90.69770186 Ry - estimated scf accuracy < 2.9E-10 Ry - - total magnetization = 0.69 0.00 0.00 Bohr mag/cell - absolute magnetization = 0.78 Bohr mag/cell - - iteration # 10 ecut= 27.00 Ry beta=0.70 - Davidson diagonalization with overlap - ethr = 2.93E-12, avg # of iterations = 2.4 - it, count: 1 0 0 - 1.000000 2.000000 3.000000 - - ============================================================================== - atom number 1 relative position : 0.0000 0.0000 0.0000 - charge : 8.738096 - magnetization : 0.729300 0.000000 0.000000 - magnetization/charge: 0.083462 0.000000 0.000000 - polar coord.: r, theta, phi [deg] : 0.729300 90.000000 0.000000 - - ============================================================================== - - total cpu time spent up to now is 16.13 secs - - total energy = -90.69770197 Ry - Harris-Foulkes estimate = -90.69770197 Ry - estimated scf accuracy < 9.1E-11 Ry - - total magnetization = 0.69 0.00 0.00 Bohr mag/cell - absolute magnetization = 0.78 Bohr mag/cell - - iteration # 11 ecut= 27.00 Ry beta=0.70 - Davidson diagonalization with overlap - ethr = 9.13E-13, avg # of iterations = 1.5 - it, count: 1 0 0 - 1.000000 2.000000 3.000000 - - ============================================================================== - atom number 1 relative position : 0.0000 0.0000 0.0000 - charge : 8.738097 - magnetization : 0.729298 0.000000 0.000000 - magnetization/charge: 0.083462 0.000000 0.000000 - polar coord.: r, theta, phi [deg] : 0.729298 90.000000 0.000000 - - ============================================================================== - - total cpu time spent up to now is 17.38 secs - - total energy = -90.69770198 Ry - Harris-Foulkes estimate = -90.69770198 Ry - estimated scf accuracy < 1.7E-11 Ry - - total magnetization = 0.69 0.00 0.00 Bohr mag/cell - absolute magnetization = 0.78 Bohr mag/cell - - iteration # 12 ecut= 27.00 Ry beta=0.70 - Davidson diagonalization with overlap - ethr = 1.70E-13, avg # of iterations = 2.0 - it, count: 1 0 0 - 1.000000 2.000000 3.000000 - - ============================================================================== - atom number 1 relative position : 0.0000 0.0000 0.0000 - charge : 8.738097 - magnetization : 0.729296 0.000000 0.000000 - magnetization/charge: 0.083462 0.000000 0.000000 - polar coord.: r, theta, phi [deg] : 0.729296 90.000000 0.000000 - - ============================================================================== - - total cpu time spent up to now is 18.71 secs - - End of self-consistent calculation - - k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev): - - 5.8323 5.8729 11.5982 11.8247 11.8946 12.4177 12.6612 12.7476 - 12.9094 12.9418 13.5967 13.6200 35.2134 35.2379 38.9927 39.1152 - 41.0034 41.0254 - - k =-0.3750 0.3750-0.1250 ( 171 PWs) bands (ev): - - 8.5814 8.6280 11.2753 11.8474 11.9784 12.1582 12.5833 12.8003 - 12.9379 13.5831 13.7286 14.4999 27.1135 27.2800 32.6486 32.7158 - 39.6127 39.6736 - - k = 0.3750-0.3750 0.6250 ( 172 PWs) bands (ev): - - 9.6835 10.1793 11.5342 11.9965 12.1409 12.2292 12.7435 12.8073 - 13.5962 14.4650 15.5043 15.8936 20.5193 20.9038 33.7437 33.7518 - 36.0312 36.1014 - - k = 0.1250-0.1250 0.3750 ( 169 PWs) bands (ev): - - 7.3413 7.3666 11.2034 11.9714 12.0394 12.1829 12.7044 12.8448 - 13.0269 13.1833 13.4940 13.9257 31.2736 31.3753 36.2547 36.3334 - 36.7629 36.8199 - - k =-0.1250 0.6250 0.1250 ( 178 PWs) bands (ev): - - 9.3951 9.5451 10.6079 11.3310 12.0688 12.6597 12.7891 13.5004 - 13.5840 13.8257 14.3261 14.5245 28.1627 28.2800 31.5040 31.5738 - 32.3433 32.3982 - - k = 0.6250-0.1250 0.8750 ( 179 PWs) bands (ev): - - 10.4044 10.6647 10.8803 11.3124 11.6548 12.3334 12.9546 13.5577 - 13.6511 14.5059 19.0542 19.3254 22.3394 22.5392 26.0191 26.1741 - 28.3202 28.4164 - - k = 0.3750 0.1250 0.6250 ( 174 PWs) bands (ev): - - 10.0297 10.3509 11.0778 11.4490 11.6720 12.1385 12.5390 13.2327 - 13.2995 14.1288 15.3390 15.9197 24.1053 24.3122 29.7610 29.8515 - 32.9031 32.9747 - - k =-0.1250-0.8750 0.1250 ( 176 PWs) bands (ev): - - 9.7937 10.1911 10.2093 10.8862 12.8998 13.3326 13.6226 13.6923 - 14.1141 14.5808 16.8017 17.0436 24.9881 25.1852 26.3846 26.4794 - 30.0972 30.1144 - - k =-0.3750 0.3750 0.3750 ( 174 PWs) bands (ev): - - 9.0595 9.3334 11.7983 11.8983 12.3472 12.5510 12.6464 12.6732 - 13.3572 13.4110 14.2020 14.2515 23.0170 23.2907 36.9062 37.0619 - 39.1987 39.2491 - - k = 0.3750-0.3750 1.1250 ( 176 PWs) bands (ev): - - 10.3886 10.9612 11.0351 11.4995 11.5970 12.2623 12.5476 13.2341 - 13.3268 14.2139 17.7735 18.1098 21.2530 21.5428 27.2453 27.3741 - 34.3382 34.4027 - - k =-0.1250-0.3750-0.3750 ( 171 PWs) bands (ev): - - 8.5814 8.6281 11.2756 11.8482 11.9781 12.1580 12.5816 12.7941 - 12.9455 13.5898 13.7211 14.5003 27.1134 27.2801 32.6488 32.7156 - 39.6132 39.6730 - - k = 0.6250 0.3750 0.3750 ( 172 PWs) bands (ev): - - 9.6834 10.1794 11.5370 11.9746 12.1584 12.2407 12.7078 12.8333 - 13.5959 14.4650 15.5050 15.8932 20.5192 20.9038 33.7440 33.7516 - 36.0311 36.1015 - - k = 0.3750 0.1250 0.1250 ( 169 PWs) bands (ev): - - 7.3413 7.3666 11.2027 11.9741 12.0391 12.1833 12.6879 12.8720 - 13.0153 13.1782 13.4992 13.9246 31.2735 31.3753 36.2547 36.3333 - 36.7630 36.8198 - - k = 0.6250-0.1250-0.1250 ( 178 PWs) bands (ev): - - 9.3951 9.5451 10.6071 11.3319 12.0706 12.6488 12.7994 13.4883 - 13.6000 13.8173 14.3338 14.5202 28.1626 28.2801 31.5044 31.5735 - 32.3435 32.3980 - - k =-0.1250 0.6250-0.8750 ( 179 PWs) bands (ev): - - 10.4048 10.6650 10.8794 11.3120 11.6558 12.3340 12.9529 13.5516 - 13.6576 14.5059 19.0547 19.3251 22.3395 22.5391 26.0192 26.1742 - 28.3203 28.4163 - - k = 0.8750 0.1250 0.6250 ( 179 PWs) bands (ev): - - 10.4045 10.6648 10.8810 11.3110 11.6547 12.3357 12.9521 13.5538 - 13.6557 14.5059 19.0544 19.3252 22.3394 22.5393 26.0191 26.1741 - 28.3205 28.4162 - - k = 0.1250 0.3750-0.6250 ( 174 PWs) bands (ev): - - 10.0297 10.3509 11.0774 11.4511 11.6704 12.1390 12.5372 13.2391 - 13.2942 14.1287 15.3392 15.9195 24.1055 24.3122 29.7610 29.8516 - 32.9032 32.9745 - - k = 0.6250-0.1250 0.3750 ( 174 PWs) bands (ev): - - 10.0299 10.3506 11.0771 11.4510 11.6709 12.1395 12.5364 13.2473 - 13.2856 14.1290 15.3396 15.9195 24.1054 24.3122 29.7611 29.8514 - 32.9035 32.9744 - - k =-0.8750-0.1250-0.1250 ( 176 PWs) bands (ev): - - 9.7943 10.1902 10.2092 10.8868 12.8993 13.3334 13.6450 13.6651 - 14.1191 14.5799 16.8021 17.0434 24.9885 25.1851 26.3847 26.4793 - 30.0972 30.1145 - - k = 1.1250 0.3750 0.3750 ( 176 PWs) bands (ev): - - 10.3882 10.9598 11.0392 11.4902 11.6039 12.2657 12.5443 13.2250 - 13.3363 14.2135 17.7735 18.1097 21.2531 21.5428 27.2454 27.3742 - 34.3383 34.4026 - - the Fermi energy is 14.2816 ev - -! total energy = -90.69770198 Ry - Harris-Foulkes estimate = -90.69770198 Ry - estimated scf accuracy < 2.4E-13 Ry - - The total energy is the sum of the following terms: - - one-electron contribution = -1.63691514 Ry - hartree contribution = 15.23264578 Ry - xc contribution = -35.34793714 Ry - ewald contribution = -68.94529435 Ry - smearing contrib. (-TS) = -0.00020113 Ry - - total magnetization = 0.69 0.00 0.00 Bohr mag/cell - absolute magnetization = 0.78 Bohr mag/cell - - convergence has been achieved in 12 iterations - - Forces acting on atoms (Ry/au): - - it, count: 1 0 0 - 1.000000 2.000000 3.000000 - atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 - - Total force = 0.000000 Total SCF correction = 0.000000 - - Writing output data file ni_so.save - - PWSCF : 19.43s CPU time, 20.04s wall time - - init_run : 2.36s CPU - electrons : 16.22s CPU - forces : 0.63s CPU - - - electrons : 16.22s CPU - c_bands : 7.52s CPU ( 12 calls, 0.627 s avg) - sum_band : 4.60s CPU ( 12 calls, 0.383 s avg) - v_of_rho : 0.95s CPU ( 13 calls, 0.073 s avg) - v_h : 0.02s CPU ( 13 calls, 0.001 s avg) - v_xc : 1.00s CPU ( 14 calls, 0.071 s avg) - newd : 3.10s CPU ( 13 calls, 0.238 s avg) - mix_rho : 0.02s CPU ( 12 calls, 0.002 s avg) - - c_bands : 7.52s CPU ( 12 calls, 0.627 s avg) - init_us_2 : 0.10s CPU ( 520 calls, 0.000 s avg) - cegterg : 6.73s CPU ( 240 calls, 0.028 s avg) - - sum_band : 4.60s CPU ( 12 calls, 0.383 s avg) - becsum : 0.08s CPU ( 240 calls, 0.000 s avg) - addusdens : 3.22s CPU ( 12 calls, 0.268 s avg) - - wfcrot : 0.20s CPU ( 20 calls, 0.010 s avg) - cegterg : 6.73s CPU ( 240 calls, 0.028 s avg) - h_psi : 4.73s CPU ( 773 calls, 0.006 s avg) - g_psi : 0.13s CPU ( 513 calls, 0.000 s avg) - overlap : 0.26s CPU ( 513 calls, 0.001 s avg) - diaghg : 0.91s CPU ( 753 calls, 0.001 s avg) - update : 0.16s CPU ( 513 calls, 0.000 s avg) - last : 0.09s CPU ( 240 calls, 0.000 s avg) - - h_psi : 4.73s CPU ( 773 calls, 0.006 s avg) - init : 0.20s CPU ( 773 calls, 0.000 s avg) - firstfft : 1.96s CPU ( 10290 calls, 0.000 s avg) - secondfft : 1.89s CPU ( 10290 calls, 0.000 s avg) - add_vuspsi : 0.34s CPU ( 773 calls, 0.000 s avg) - s_psi : 0.38s CPU ( 773 calls, 0.000 s avg) - - General routines - ccalbec : 0.27s CPU ( 1033 calls, 0.000 s avg) - cft3 : 0.63s CPU ( 546 calls, 0.001 s avg) - cft3s : 3.61s CPU ( 49900 calls, 0.000 s avg) - interpolate : 0.14s CPU ( 100 calls, 0.001 s avg) - davcio : 0.00s CPU ( 760 calls, 0.000 s avg) - - Parallel routines diff --git a/examples/example35/reference/pt.nscf.out b/examples/example35/reference/pt.nscf.out deleted file mode 100644 index 1241b43ca..000000000 --- a/examples/example35/reference/pt.nscf.out +++ /dev/null @@ -1,205 +0,0 @@ - - Program PWSCF v.3.2cvs starts ... - Today is 3Sep2007 at 9:50:37 - - Parallel version (MPI) - - Number of processors in use: 1 - - Ultrasoft (Vanderbilt) Pseudopotentials - - Current dimensions of program pwscf are: - - ntypx = 10 npk = 40000 lmax = 3 - nchix = 6 ndmx = 2500 nbrx = 14 nqfx = 8 - - Fixed quantization axis for GGA: 0.000000 0.000000 0.000000 - - Planes per process (thick) : nr3 = 30 npp = 30 ncplane = 900 - Planes per process (smooth): nr3s= 20 npps= 20 ncplanes= 400 - - Proc/ planes cols G planes cols G columns G - Pool (dense grid) (smooth grid) (wavefct grid) - 1 30 583 9409 20 241 2421 91 609 - - Generating pointlists ... - new r_m : 0.2917 - - - bravais-lattice index = 2 - lattice parameter (a_0) = 7.5500 a.u. - unit-cell volume = 107.5922 (a.u.)^3 - number of atoms/cell = 1 - number of atomic types = 1 - number of electrons = 10.00 - number of Kohn-Sham states= 18 - kinetic-energy cutoff = 30.0000 Ry - charge density cutoff = 300.0000 Ry - convergence threshold = 1.0E-12 - mixing beta = 0.7000 - number of iterations used = 8 plain mixing - Exchange-correlation = SLA PW PBX PBC (1434) - Non magnetic calculation with spin-orbit - - - celldm(1)= 7.550000 celldm(2)= 0.000000 celldm(3)= 0.000000 - celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 - - crystal axes: (cart. coord. in units of a_0) - a(1) = ( -0.500000 0.000000 0.500000 ) - a(2) = ( 0.000000 0.500000 0.500000 ) - a(3) = ( -0.500000 0.500000 0.000000 ) - - reciprocal axes: (cart. coord. in units 2 pi/a_0) - b(1) = ( -1.000000 -1.000000 1.000000 ) - b(2) = ( 1.000000 1.000000 1.000000 ) - b(3) = ( -1.000000 1.000000 -1.000000 ) - - - PseudoPot. # 1 for Pt read from file PtrelPBE.RRKJ3.UPF - Pseudo is Ultrasoft + core correction, Zval = 10.0 - Using radial grid of 1277 points, 6 beta functions with: - l(1) = 2 - l(2) = 2 - l(3) = 2 - l(4) = 2 - l(5) = 1 - l(6) = 1 - Q(r) pseudized with 0 coefficients - - - atomic species valence mass pseudopotential - Pt 10.00 195.07800 Pt( 1.00) - - 16 Sym.Ops. (with inversion) - - - Cartesian axes - - site n. atom positions (a_0 units) - 1 Pt tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) - - number of k points= 6 gaussian broad. (Ry)= 0.0200 ngauss = 1 - cart. coord. in units 2pi/a_0 - k( 1) = ( -0.2500000 0.2500000 0.2500000), wk = 0.2500000 - k( 2) = ( 0.7500000 0.2500000 0.2500000), wk = 0.0000000 - k( 3) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.5000000 - k( 4) = ( 1.2500000 -0.2500000 0.7500000), wk = 0.0000000 - k( 5) = ( 0.7500000 0.2500000 0.2500000), wk = 0.2500000 - k( 6) = ( 1.7500000 0.2500000 0.2500000), wk = 0.0000000 - - G cutoff = 433.1671 ( 9409 G-vectors) FFT grid: ( 30, 30, 30) - G cutoff = 173.2668 ( 2421 G-vectors) smooth grid: ( 20, 20, 20) - - Largest allocated arrays est. size (Mb) dimensions - Kohn-Sham Wavefunctions 0.17 Mb ( 604, 18) - NL pseudopotentials 0.12 Mb ( 302, 26) - Each V/rho on FFT grid 0.41 Mb ( 27000) - Each G-vector array 0.07 Mb ( 9409) - G-vector shells 0.00 Mb ( 147) - Largest temporary arrays est. size (Mb) dimensions - Auxiliary wavefunctions 0.66 Mb ( 604, 72) - Each subspace H/S matrix 0.08 Mb ( 72, 72) - Each matrix 0.01 Mb ( 26, 2, 18) - Arrays for rho mixing 3.30 Mb ( 27000, 8) - - The potential is recalculated from file : - Pt_pbe.save/charge-density.xml - - Starting wfc are 12 atomic + 6 random wfc - - total cpu time spent up to now is 2.00 secs - - per-process dynamical memory: 12.5 Mb - - Band Structure Calculation - Davidson diagonalization with overlap - - ethr = 1.00E-14, avg # of iterations = 27.3 - - total cpu time spent up to now is 6.39 secs - - End of band structure calculation - - k =-0.2500 0.2500 0.2500 band energies (ev): - - 8.9305 8.9305 12.7054 12.7054 12.9119 12.9119 14.1045 14.1045 - 15.2417 15.2417 15.8177 15.8177 29.8118 29.8118 34.7512 34.7512 - 38.2229 38.2229 - - k = 0.7500 0.2500 0.2500 band energies (ev): - - 10.8397 10.8397 11.8852 11.8852 13.3010 13.3010 14.8260 14.8260 - 16.8893 16.8893 19.5990 19.5990 23.8498 23.8498 30.2151 30.2151 - 32.4551 32.4551 - - k = 0.2500-0.2500 0.7500 band energies (ev): - - 10.8397 10.8397 11.8852 11.8852 13.3010 13.3010 14.8260 14.8260 - 16.8893 16.8893 19.5990 19.5990 23.8498 23.8498 30.2151 30.2151 - 32.4551 32.4551 - - k = 1.2500-0.2500 0.7500 band energies (ev): - - 10.8397 10.8397 11.8852 11.8852 13.3010 13.3010 14.8260 14.8260 - 16.8893 16.8893 19.5990 19.5990 23.8498 23.8498 30.2151 30.2151 - 32.4551 32.4551 - - k = 0.7500 0.2500 0.2500 band energies (ev): - - 10.8397 10.8397 11.8852 11.8852 13.3010 13.3010 14.8260 14.8260 - 16.8893 16.8893 19.5990 19.5990 23.8498 23.8498 30.2151 30.2151 - 32.4551 32.4551 - - k = 1.7500 0.2500 0.2500 band energies (ev): - - 8.9305 8.9305 12.7054 12.7054 12.9119 12.9119 14.1045 14.1045 - 15.2417 15.2417 15.8177 15.8177 29.8118 29.8118 34.7512 34.7512 - 38.2229 38.2229 - - the Fermi energy is 16.9441 ev - - Writing output data file Pt_pbe.save - - PWSCF : 6.43s CPU time, 6.52s wall time - - init_run : 1.94s CPU - electrons : 4.39s CPU - - - electrons : 4.39s CPU - c_bands : 4.39s CPU - v_of_rho : 0.04s CPU - v_h : 0.00s CPU - v_xc : 0.03s CPU - newd : 0.11s CPU - - c_bands : 4.39s CPU - init_us_2 : 0.00s CPU ( 6 calls, 0.000 s avg) - cegterg : 4.21s CPU ( 12 calls, 0.351 s avg) - - - wfcrot : 0.16s CPU ( 6 calls, 0.026 s avg) - cegterg : 4.21s CPU ( 12 calls, 0.351 s avg) - h_psi : 3.27s CPU ( 182 calls, 0.018 s avg) - g_psi : 0.08s CPU ( 164 calls, 0.000 s avg) - overlap : 0.19s CPU ( 164 calls, 0.001 s avg) - diaghg : 0.40s CPU ( 170 calls, 0.002 s avg) - update : 0.14s CPU ( 164 calls, 0.001 s avg) - last : 0.12s CPU ( 44 calls, 0.003 s avg) - - h_psi : 3.27s CPU ( 182 calls, 0.018 s avg) - init : 0.06s CPU ( 182 calls, 0.000 s avg) - firstfft : 1.46s CPU ( 2451 calls, 0.001 s avg) - secondfft : 1.47s CPU ( 2451 calls, 0.001 s avg) - add_vuspsi : 0.08s CPU ( 182 calls, 0.000 s avg) - s_psi : 0.09s CPU ( 182 calls, 0.000 s avg) - - General routines - ccalbec : 0.06s CPU ( 182 calls, 0.000 s avg) - cft3 : 0.03s CPU ( 19 calls, 0.002 s avg) - cft3s : 2.66s CPU ( 9808 calls, 0.000 s avg) - interpolate : 0.01s CPU ( 4 calls, 0.002 s avg) - davcio : 0.00s CPU ( 6 calls, 0.000 s avg) - - Parallel routines diff --git a/examples/example35/reference/pt.phG.out b/examples/example35/reference/pt.phG.out deleted file mode 100644 index 88e25b1e1..000000000 --- a/examples/example35/reference/pt.phG.out +++ /dev/null @@ -1,238 +0,0 @@ - - Program PHONON v.3.2cvs starts ... - Today is 3Sep2007 at 9:50:17 - - Parallel version (MPI) - - Number of processors in use: 1 - - Ultrasoft (Vanderbilt) Pseudopotentials - - Planes per process (thick) : nr3 = 30 npp = 30 ncplane = 900 - Planes per process (smooth): nr3s= 20 npps= 20 ncplanes= 400 - - Proc/ planes cols G planes cols G columns G - Pool (dense grid) (smooth grid) (wavefct grid) - 1 30 583 9409 20 241 2421 73 411 - - - - - bravais-lattice index = 2 - lattice parameter (a_0) = 7.5500 a.u. - unit-cell volume = 107.5922 (a.u.)^3 - number of atoms/cell = 1 - number of atomic types = 1 - kinetic-energy cut-off = 30.0000 Ry - charge density cut-off = 300.0000 Ry - convergence threshold = 1.0E-16 - beta = 0.7000 - number of iterations used = 4 - Exchange-correlation = SLA PW PBX PBC (1434) - Non magnetic calculation with spin-orbit - - celldm(1)= 7.55000 celldm(2)= 0.00000 celldm(3)= 0.00000 - celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 - - crystal axes: (cart. coord. in units of a_0) - a(1) = ( -0.5000 0.0000 0.5000 ) - a(2) = ( 0.0000 0.5000 0.5000 ) - a(3) = ( -0.5000 0.5000 0.0000 ) - - reciprocal axes: (cart. coord. in units 2 pi/a_0) - b(1) = ( -1.0000 -1.0000 1.0000 ) - b(2) = ( 1.0000 1.0000 1.0000 ) - b(3) = ( -1.0000 1.0000 -1.0000 ) - - - Atoms inside the unit cell: - - Cartesian axes - - site n. atom mass positions (a_0 units) - 1 Pt 195.0780 tau( 1) = ( 0.00000 0.00000 0.00000 ) - - Computing dynamical matrix for - q = ( 0.00000 0.00000 0.00000 ) - - 49 Sym.Ops. (with q -> -q+G ) - - - G cutoff = 433.1671 ( 9409 G-vectors) FFT grid: ( 30, 30, 30) - G cutoff = 173.2668 ( 2421 G-vectors) smooth grid: ( 20, 20, 20) - number of k points= 2 gaussian broad. (Ry)= 0.0200 ngauss = 1 - cart. coord. in units 2pi/a_0 - k( 1) = ( -0.2500000 0.2500000 0.2500000), wk = 0.2500000 - k( 2) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.7500000 - - PseudoPot. # 1 for Pt read from file PtrelPBE.RRKJ3.UPF - Pseudo is Ultrasoft + core correction, Zval = 10.0 - Using radial grid of 1277 points, 6 beta functions with: - l(1) = 2 - l(2) = 2 - l(3) = 2 - l(4) = 2 - l(5) = 1 - l(6) = 1 - Q(r) pseudized with 0 coefficients - - - - Atomic displacements: - There are 1 irreducible representations - - Representation 1 3 modes - To be done - PHONON : 4.07s CPU time, 4.12s wall time - - - Alpha used in Ewald sum = 2.8000 - - - Representation # 1 modes # 1 2 3 - - Self-consistent Calculation - - Pert. # 1: Fermi energy shift (Ry) = 0.0000 0.0000 - Pert. # 2: Fermi energy shift (Ry) = 0.0000 0.0000 - Pert. # 3: Fermi energy shift (Ry) = 0.0000 0.0000 - - iter # 1 total cpu time : 7.1 secs av.it.: 6.3 - thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.277E-07 - - Pert. # 1: Fermi energy shift (Ry) = 0.0000 0.0000 - Pert. # 2: Fermi energy shift (Ry) = 0.0000 0.0000 - Pert. # 3: Fermi energy shift (Ry) = 0.0000 0.0000 - - iter # 2 total cpu time : 9.4 secs av.it.: 14.5 - thresh= 0.166E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.139E-08 - - Pert. # 1: Fermi energy shift (Ry) = 0.0000 0.0000 - Pert. # 2: Fermi energy shift (Ry) = 0.0000 0.0000 - Pert. # 3: Fermi energy shift (Ry) = 0.0000 0.0000 - - iter # 3 total cpu time : 11.6 secs av.it.: 13.2 - thresh= 0.372E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.901E-10 - - Pert. # 1: Fermi energy shift (Ry) = 0.0000 0.0000 - Pert. # 2: Fermi energy shift (Ry) = 0.0000 0.0000 - Pert. # 3: Fermi energy shift (Ry) = 0.0000 0.0000 - - iter # 4 total cpu time : 13.9 secs av.it.: 13.5 - thresh= 0.949E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.109E-12 - - Pert. # 1: Fermi energy shift (Ry) = 0.0000 0.0000 - Pert. # 2: Fermi energy shift (Ry) = 0.0000 0.0000 - Pert. # 3: Fermi energy shift (Ry) = 0.0000 0.0000 - - iter # 5 total cpu time : 16.1 secs av.it.: 13.5 - thresh= 0.330E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.518E-15 - - Pert. # 1: Fermi energy shift (Ry) = 0.0000 0.0000 - Pert. # 2: Fermi energy shift (Ry) = 0.0000 0.0000 - Pert. # 3: Fermi energy shift (Ry) = 0.0000 0.0000 - - iter # 6 total cpu time : 18.3 secs av.it.: 13.7 - thresh= 0.228E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.644E-17 - - End of self-consistent calculation - - Convergence has been achieved - - Number of q in the star = 1 - List of q in the star: - 1 0.000000000 0.000000000 0.000000000 - - Diagonalizing the dynamical matrix - - q = ( 0.000000000 0.000000000 0.000000000 ) - - ************************************************************************** - omega( 1) = 0.034554 [THz] = 1.152594 [cm-1] - omega( 2) = 0.034554 [THz] = 1.152594 [cm-1] - omega( 3) = 0.034554 [THz] = 1.152594 [cm-1] - ************************************************************************** - - Mode symmetry, O_h (m-3m) point group: - - omega( 1 - 3) = 1.2 [cm-1] --> T_1u G_15 G_4- I - - ************************************************************************** - - PHONON : 18.43s CPU time, 19.93s wall time - - INITIALIZATION: - phq_setup : 0.11s CPU - phq_init : 3.47s CPU - - phq_init : 3.47s CPU - set_drhoc : 1.53s CPU ( 3 calls, 0.511 s avg) - init_vloc : 0.01s CPU ( 2 calls, 0.003 s avg) - init_us_1 : 1.49s CPU - newd : 0.11s CPU - dvanqq : 0.51s CPU - drho : 0.65s CPU - - DYNAMICAL MATRIX: - dynmat0 : 1.11s CPU - phqscf : 13.25s CPU - dynmatrix : 0.00s CPU - - phqscf : 13.25s CPU - solve_linter : 13.23s CPU - drhodv : 0.02s CPU - - dynmat0 : 1.11s CPU - dynmat_us : 0.05s CPU - d2ionq : 0.00s CPU - dynmatcc : 1.06s CPU - - dynmat_us : 0.05s CPU - addusdynmat : 0.02s CPU - - phqscf : 13.25s CPU - solve_linter : 13.23s CPU - - solve_linter : 13.23s CPU - dvqpsi_us : 0.16s CPU ( 6 calls, 0.027 s avg) - ortho : 0.05s CPU ( 36 calls, 0.002 s avg) - cgsolve : 6.83s CPU ( 36 calls, 0.190 s avg) - incdrhoscf : 0.44s CPU ( 36 calls, 0.012 s avg) - addusddens : 1.01s CPU ( 7 calls, 0.145 s avg) - vpsifft : 0.36s CPU ( 30 calls, 0.012 s avg) - dv_of_drho : 0.61s CPU ( 18 calls, 0.034 s avg) - mix_pot : 0.24s CPU ( 6 calls, 0.040 s avg) - ef_shift : 0.07s CPU ( 7 calls, 0.010 s avg) - localdos : 0.27s CPU - psymdvscf : 0.94s CPU ( 6 calls, 0.156 s avg) - newdq : 1.94s CPU ( 6 calls, 0.324 s avg) - adddvscf : 0.02s CPU ( 30 calls, 0.001 s avg) - drhodvus : 0.00s CPU - - dvqpsi_us : 0.16s CPU ( 6 calls, 0.027 s avg) - dvqpsi_us_on : 0.04s CPU ( 6 calls, 0.007 s avg) - - cgsolve : 6.83s CPU ( 36 calls, 0.190 s avg) - ch_psi : 6.75s CPU ( 613 calls, 0.011 s avg) - - ch_psi : 6.75s CPU ( 613 calls, 0.011 s avg) - h_psiq : 6.26s CPU ( 613 calls, 0.010 s avg) - last : 0.48s CPU ( 613 calls, 0.001 s avg) - - h_psiq : 6.26s CPU ( 613 calls, 0.010 s avg) - firstfft : 2.90s CPU ( 5120 calls, 0.001 s avg) - secondfft : 2.71s CPU ( 5120 calls, 0.001 s avg) - add_vuspsi : 0.17s CPU ( 613 calls, 0.000 s avg) - - incdrhoscf : 0.44s CPU ( 36 calls, 0.012 s avg) - - drhodvus : 0.00s CPU - - General routines - ccalbec : 0.29s CPU ( 1350 calls, 0.000 s avg) - cft3 : 0.77s CPU ( 517 calls, 0.001 s avg) - cft3s : 6.01s CPU ( 24231 calls, 0.000 s avg) - cinterpolate : 0.30s CPU ( 151 calls, 0.002 s avg) - davcio : 0.00s CPU ( 204 calls, 0.000 s avg) - write_rec : 0.00s CPU ( 6 calls, 0.000 s avg) - - Parallel routines diff --git a/examples/example35/reference/pt.phX.out b/examples/example35/reference/pt.phX.out deleted file mode 100644 index 8aa445a35..000000000 --- a/examples/example35/reference/pt.phX.out +++ /dev/null @@ -1,254 +0,0 @@ - - Program PHONON v.3.2cvs starts ... - Today is 3Sep2007 at 9:50:43 - - Parallel version (MPI) - - Number of processors in use: 1 - - Ultrasoft (Vanderbilt) Pseudopotentials - - Planes per process (thick) : nr3 = 30 npp = 30 ncplane = 900 - Planes per process (smooth): nr3s= 20 npps= 20 ncplanes= 400 - - Proc/ planes cols G planes cols G columns G - Pool (dense grid) (smooth grid) (wavefct grid) - 1 30 583 9409 20 241 2421 91 609 - - - - - bravais-lattice index = 2 - lattice parameter (a_0) = 7.5500 a.u. - unit-cell volume = 107.5922 (a.u.)^3 - number of atoms/cell = 1 - number of atomic types = 1 - kinetic-energy cut-off = 30.0000 Ry - charge density cut-off = 300.0000 Ry - convergence threshold = 1.0E-16 - beta = 0.7000 - number of iterations used = 4 - Exchange-correlation = SLA PW PBX PBC (1434) - Non magnetic calculation with spin-orbit - - celldm(1)= 7.55000 celldm(2)= 0.00000 celldm(3)= 0.00000 - celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 - - crystal axes: (cart. coord. in units of a_0) - a(1) = ( -0.5000 0.0000 0.5000 ) - a(2) = ( 0.0000 0.5000 0.5000 ) - a(3) = ( -0.5000 0.5000 0.0000 ) - - reciprocal axes: (cart. coord. in units 2 pi/a_0) - b(1) = ( -1.0000 -1.0000 1.0000 ) - b(2) = ( 1.0000 1.0000 1.0000 ) - b(3) = ( -1.0000 1.0000 -1.0000 ) - - - Atoms inside the unit cell: - - Cartesian axes - - site n. atom mass positions (a_0 units) - 1 Pt 195.0780 tau( 1) = ( 0.00000 0.00000 0.00000 ) - - Computing dynamical matrix for - q = ( 1.00000 0.00000 0.00000 ) - - 17 Sym.Ops. (with q -> -q+G ) - - - G cutoff = 433.1671 ( 9409 G-vectors) FFT grid: ( 30, 30, 30) - G cutoff = 173.2668 ( 2421 G-vectors) smooth grid: ( 20, 20, 20) - number of k points= 6 gaussian broad. (Ry)= 0.0200 ngauss = 1 - cart. coord. in units 2pi/a_0 - k( 1) = ( -0.2500000 0.2500000 0.2500000), wk = 0.2500000 - k( 2) = ( 0.7500000 0.2500000 0.2500000), wk = 0.0000000 - k( 3) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.5000000 - k( 4) = ( 1.2500000 -0.2500000 0.7500000), wk = 0.0000000 - k( 5) = ( 0.7500000 0.2500000 0.2500000), wk = 0.2500000 - k( 6) = ( 1.7500000 0.2500000 0.2500000), wk = 0.0000000 - - PseudoPot. # 1 for Pt read from file PtrelPBE.RRKJ3.UPF - Pseudo is Ultrasoft + core correction, Zval = 10.0 - Using radial grid of 1277 points, 6 beta functions with: - l(1) = 2 - l(2) = 2 - l(3) = 2 - l(4) = 2 - l(5) = 1 - l(6) = 1 - Q(r) pseudized with 0 coefficients - - - - Atomic displacements: - There are 2 irreducible representations - - Representation 1 2 modes - To be done - - Representation 2 1 modes - To be done - PHONON : 4.68s CPU time, 4.72s wall time - - - Alpha used in Ewald sum = 2.8000 - - - Representation # 1 modes # 1 2 - - Self-consistent Calculation - - iter # 1 total cpu time : 7.6 secs av.it.: 7.8 - thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.347E-06 - - iter # 2 total cpu time : 9.8 secs av.it.: 14.5 - thresh= 0.589E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.455E-07 - - iter # 3 total cpu time : 12.0 secs av.it.: 13.7 - thresh= 0.213E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.418E-09 - - iter # 4 total cpu time : 14.2 secs av.it.: 13.3 - thresh= 0.205E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.774E-12 - - iter # 5 total cpu time : 16.4 secs av.it.: 13.5 - thresh= 0.880E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.677E-14 - - iter # 6 total cpu time : 18.5 secs av.it.: 12.5 - thresh= 0.823E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.216E-15 - - iter # 7 total cpu time : 20.6 secs av.it.: 13.0 - thresh= 0.147E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.420E-18 - - End of self-consistent calculation - - Convergence has been achieved - - - Representation # 2 mode # 3 - - Self-consistent Calculation - - iter # 1 total cpu time : 21.7 secs av.it.: 8.3 - thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.223E-04 - - iter # 2 total cpu time : 22.9 secs av.it.: 13.0 - thresh= 0.472E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.240E-04 - - iter # 3 total cpu time : 24.0 secs av.it.: 12.0 - thresh= 0.490E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.345E-08 - - iter # 4 total cpu time : 25.2 secs av.it.: 12.3 - thresh= 0.588E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.153E-10 - - iter # 5 total cpu time : 26.3 secs av.it.: 11.3 - thresh= 0.391E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.663E-12 - - iter # 6 total cpu time : 27.5 secs av.it.: 12.3 - thresh= 0.814E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.131E-14 - - iter # 7 total cpu time : 28.6 secs av.it.: 12.3 - thresh= 0.362E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.405E-17 - - End of self-consistent calculation - - Convergence has been achieved - - Number of q in the star = 3 - List of q in the star: - 1 1.000000000 0.000000000 0.000000000 - 2 0.000000000 1.000000000 0.000000000 - 3 0.000000000 0.000000000 1.000000000 - - Diagonalizing the dynamical matrix - - q = ( 1.000000000 0.000000000 0.000000000 ) - - ************************************************************************** - omega( 1) = 3.477577 [THz] = 116.000251 [cm-1] - omega( 2) = 3.477577 [THz] = 116.000251 [cm-1] - omega( 3) = 5.400174 [THz] = 180.131623 [cm-1] - ************************************************************************** - - Mode symmetry, D_4h(4/mmm) point group: - - omega( 1 - 2) = 116.0 [cm-1] --> E_u X_5' M_5' - omega( 3 - 3) = 180.1 [cm-1] --> A_2u X_4' M_4' - - ************************************************************************** - - PHONON : 28.64s CPU time, 31.44s wall time - - INITIALIZATION: - phq_setup : 0.10s CPU - phq_init : 4.20s CPU - - phq_init : 4.20s CPU - set_drhoc : 1.52s CPU ( 3 calls, 0.508 s avg) - init_vloc : 0.01s CPU ( 2 calls, 0.003 s avg) - init_us_1 : 1.54s CPU - newd : 0.11s CPU - dvanqq : 0.70s CPU - drho : 1.13s CPU - - DYNAMICAL MATRIX: - dynmat0 : 1.12s CPU - phqscf : 22.84s CPU - dynmatrix : 0.00s CPU - - phqscf : 22.84s CPU - solve_linter : 22.80s CPU ( 2 calls, 11.400 s avg) - drhodv : 0.04s CPU ( 2 calls, 0.018 s avg) - - dynmat0 : 1.12s CPU - dynmat_us : 0.06s CPU - d2ionq : 0.00s CPU - dynmatcc : 1.05s CPU - - dynmat_us : 0.06s CPU - addusdynmat : 0.02s CPU - - phqscf : 22.84s CPU - solve_linter : 22.80s CPU ( 2 calls, 11.400 s avg) - - solve_linter : 22.80s CPU ( 2 calls, 11.400 s avg) - dvqpsi_us : 0.25s CPU ( 9 calls, 0.027 s avg) - ortho : 0.09s CPU ( 63 calls, 0.001 s avg) - cgsolve : 11.75s CPU ( 63 calls, 0.187 s avg) - incdrhoscf : 0.79s CPU ( 63 calls, 0.013 s avg) - addusddens : 3.45s CPU ( 16 calls, 0.216 s avg) - vpsifft : 0.66s CPU ( 54 calls, 0.012 s avg) - dv_of_drho : 0.72s CPU ( 21 calls, 0.034 s avg) - mix_pot : 0.27s CPU ( 14 calls, 0.019 s avg) - psymdvscf : 0.45s CPU ( 14 calls, 0.032 s avg) - newdq : 4.24s CPU ( 14 calls, 0.303 s avg) - adddvscf : 0.05s CPU ( 54 calls, 0.001 s avg) - drhodvus : 0.00s CPU ( 2 calls, 0.000 s avg) - - dvqpsi_us : 0.25s CPU ( 9 calls, 0.027 s avg) - dvqpsi_us_on : 0.06s CPU ( 9 calls, 0.006 s avg) - - cgsolve : 11.75s CPU ( 63 calls, 0.187 s avg) - ch_psi : 11.63s CPU ( 1009 calls, 0.012 s avg) - - ch_psi : 11.63s CPU ( 1009 calls, 0.012 s avg) - h_psiq : 10.84s CPU ( 1009 calls, 0.011 s avg) - last : 0.78s CPU ( 1009 calls, 0.001 s avg) - - h_psiq : 10.84s CPU ( 1009 calls, 0.011 s avg) - firstfft : 4.85s CPU ( 8580 calls, 0.001 s avg) - secondfft : 4.86s CPU ( 8580 calls, 0.001 s avg) - add_vuspsi : 0.26s CPU ( 1009 calls, 0.000 s avg) - - incdrhoscf : 0.79s CPU ( 63 calls, 0.013 s avg) - - drhodvus : 0.00s CPU ( 2 calls, 0.000 s avg) - - General routines - ccalbec : 0.50s CPU ( 2231 calls, 0.000 s avg) - cft3 : 0.82s CPU ( 539 calls, 0.002 s avg) - cft3s : 10.44s CPU ( 40453 calls, 0.000 s avg) - cinterpolate : 0.36s CPU ( 171 calls, 0.002 s avg) - davcio : 0.00s CPU ( 418 calls, 0.000 s avg) - write_rec : 0.00s CPU ( 14 calls, 0.000 s avg) - - Parallel routines diff --git a/examples/example35/reference/pt.scf.out b/examples/example35/reference/pt.scf.out deleted file mode 100644 index 6b33b63e9..000000000 --- a/examples/example35/reference/pt.scf.out +++ /dev/null @@ -1,290 +0,0 @@ - - Program PWSCF v.3.2cvs starts ... - Today is 3Sep2007 at 9:50:10 - - Parallel version (MPI) - - Number of processors in use: 1 - - Ultrasoft (Vanderbilt) Pseudopotentials - - Current dimensions of program pwscf are: - - ntypx = 10 npk = 40000 lmax = 3 - nchix = 6 ndmx = 2500 nbrx = 14 nqfx = 8 - - Fixed quantization axis for GGA: 0.000000 0.000000 0.000000 - - Planes per process (thick) : nr3 = 30 npp = 30 ncplane = 900 - Planes per process (smooth): nr3s= 20 npps= 20 ncplanes= 400 - - Proc/ planes cols G planes cols G columns G - Pool (dense grid) (smooth grid) (wavefct grid) - 1 30 583 9409 20 241 2421 73 411 - - Generating pointlists ... - new r_m : 0.2917 - - - bravais-lattice index = 2 - lattice parameter (a_0) = 7.5500 a.u. - unit-cell volume = 107.5922 (a.u.)^3 - number of atoms/cell = 1 - number of atomic types = 1 - number of electrons = 10.00 - number of Kohn-Sham states= 18 - kinetic-energy cutoff = 30.0000 Ry - charge density cutoff = 300.0000 Ry - convergence threshold = 1.0E-12 - mixing beta = 0.7000 - number of iterations used = 8 plain mixing - Exchange-correlation = SLA PW PBX PBC (1434) - Non magnetic calculation with spin-orbit - - - celldm(1)= 7.550000 celldm(2)= 0.000000 celldm(3)= 0.000000 - celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 - - crystal axes: (cart. coord. in units of a_0) - a(1) = ( -0.500000 0.000000 0.500000 ) - a(2) = ( 0.000000 0.500000 0.500000 ) - a(3) = ( -0.500000 0.500000 0.000000 ) - - reciprocal axes: (cart. coord. in units 2 pi/a_0) - b(1) = ( -1.000000 -1.000000 1.000000 ) - b(2) = ( 1.000000 1.000000 1.000000 ) - b(3) = ( -1.000000 1.000000 -1.000000 ) - - - PseudoPot. # 1 for Pt read from file PtrelPBE.RRKJ3.UPF - Pseudo is Ultrasoft + core correction, Zval = 10.0 - Using radial grid of 1277 points, 6 beta functions with: - l(1) = 2 - l(2) = 2 - l(3) = 2 - l(4) = 2 - l(5) = 1 - l(6) = 1 - Q(r) pseudized with 0 coefficients - - - atomic species valence mass pseudopotential - Pt 10.00 195.07800 Pt( 1.00) - - 48 Sym.Ops. (with inversion) - - - Cartesian axes - - site n. atom positions (a_0 units) - 1 Pt tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) - - number of k points= 2 gaussian broad. (Ry)= 0.0200 ngauss = 1 - cart. coord. in units 2pi/a_0 - k( 1) = ( -0.2500000 0.2500000 0.2500000), wk = 0.2500000 - k( 2) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.7500000 - - G cutoff = 433.1671 ( 9409 G-vectors) FFT grid: ( 30, 30, 30) - G cutoff = 173.2668 ( 2421 G-vectors) smooth grid: ( 20, 20, 20) - - Largest allocated arrays est. size (Mb) dimensions - Kohn-Sham Wavefunctions 0.17 Mb ( 604, 18) - NL pseudopotentials 0.12 Mb ( 302, 26) - Each V/rho on FFT grid 0.41 Mb ( 27000) - Each G-vector array 0.07 Mb ( 9409) - G-vector shells 0.00 Mb ( 147) - Largest temporary arrays est. size (Mb) dimensions - Auxiliary wavefunctions 0.66 Mb ( 604, 72) - Each subspace H/S matrix 0.08 Mb ( 72, 72) - Each matrix 0.01 Mb ( 26, 2, 18) - Arrays for rho mixing 3.30 Mb ( 27000, 8) - - Initial potential from superposition of free atoms - - starting charge 9.99986, renormalised to 10.00000 - Starting wfc are 12 atomic + 6 random wfc - - total cpu time spent up to now is 2.00 secs - - per-process dynamical memory: 13.4 Mb - - Self-consistent Calculation - - iteration # 1 ecut= 30.00 Ry beta=0.70 - Davidson diagonalization with overlap - ethr = 1.00E-02, avg # of iterations = 5.0 - - Threshold (ethr) on eigenvalues was too large: - Diagonalizing with lowered threshold - - Davidson diagonalization with overlap - ethr = 1.69E-05, avg # of iterations = 2.5 - - total cpu time spent up to now is 2.84 secs - - total energy = -90.21405549 Ry - Harris-Foulkes estimate = -90.17026830 Ry - estimated scf accuracy < 0.00190041 Ry - - iteration # 2 ecut= 30.00 Ry beta=0.70 - Davidson diagonalization with overlap - ethr = 1.90E-05, avg # of iterations = 2.0 - - total cpu time spent up to now is 3.29 secs - - total energy = -90.21436292 Ry - Harris-Foulkes estimate = -90.21450694 Ry - estimated scf accuracy < 0.00031567 Ry - - iteration # 3 ecut= 30.00 Ry beta=0.70 - Davidson diagonalization with overlap - ethr = 3.16E-06, avg # of iterations = 2.5 - - total cpu time spent up to now is 3.75 secs - - total energy = -90.21443726 Ry - Harris-Foulkes estimate = -90.21443766 Ry - estimated scf accuracy < 0.00002736 Ry - - iteration # 4 ecut= 30.00 Ry beta=0.70 - Davidson diagonalization with overlap - ethr = 2.74E-07, avg # of iterations = 1.0 - - total cpu time spent up to now is 4.18 secs - - total energy = -90.21444000 Ry - Harris-Foulkes estimate = -90.21443999 Ry - estimated scf accuracy < 0.00000007 Ry - - iteration # 5 ecut= 30.00 Ry beta=0.70 - Davidson diagonalization with overlap - ethr = 6.52E-10, avg # of iterations = 3.0 - - total cpu time spent up to now is 4.68 secs - - total energy = -90.21444011 Ry - Harris-Foulkes estimate = -90.21444012 Ry - estimated scf accuracy < 0.00000002 Ry - - iteration # 6 ecut= 30.00 Ry beta=0.70 - Davidson diagonalization with overlap - ethr = 1.74E-10, avg # of iterations = 1.0 - - total cpu time spent up to now is 5.10 secs - - total energy = -90.21444011 Ry - Harris-Foulkes estimate = -90.21444012 Ry - estimated scf accuracy < 1.7E-09 Ry - - iteration # 7 ecut= 30.00 Ry beta=0.70 - Davidson diagonalization with overlap - ethr = 1.72E-11, avg # of iterations = 2.0 - - total cpu time spent up to now is 5.56 secs - - total energy = -90.21444011 Ry - Harris-Foulkes estimate = -90.21444011 Ry - estimated scf accuracy < 5.0E-12 Ry - - iteration # 8 ecut= 30.00 Ry beta=0.70 - Davidson diagonalization with overlap - ethr = 5.00E-14, avg # of iterations = 2.0 - - total cpu time spent up to now is 6.01 secs - - total energy = -90.21444011 Ry - Harris-Foulkes estimate = -90.21444011 Ry - estimated scf accuracy < 1.6E-12 Ry - - iteration # 9 ecut= 30.00 Ry beta=0.70 - Davidson diagonalization with overlap - ethr = 1.55E-14, avg # of iterations = 2.0 - - total cpu time spent up to now is 6.45 secs - - End of self-consistent calculation - - k =-0.2500 0.2500 0.2500 ( 302 PWs) bands (ev): - - 8.9305 8.9305 12.7054 12.7054 12.9119 12.9119 14.1045 14.1045 - 15.2417 15.2417 15.8177 15.8177 29.8118 29.8118 34.7512 34.7512 - 38.2229 38.2229 - - k = 0.2500-0.2500 0.7500 ( 298 PWs) bands (ev): - - 10.8397 10.8397 11.8852 11.8852 13.3010 13.3010 14.8260 14.8260 - 16.8893 16.8893 19.5990 19.5990 23.8498 23.8498 30.2151 30.2151 - 32.4551 32.4551 - - the Fermi energy is 16.9441 ev - -! total energy = -90.21444011 Ry - Harris-Foulkes estimate = -90.21444011 Ry - estimated scf accuracy < 1.0E-14 Ry - - The total energy is the sum of the following terms: - - one-electron contribution = 16.16438151 Ry - hartree contribution = 4.16682751 Ry - xc contribution = -49.81526556 Ry - ewald contribution = -60.72664999 Ry - smearing contrib. (-TS) = -0.00373359 Ry - - convergence has been achieved in 9 iterations - - Forces acting on atoms (Ry/au): - - atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 - - Total force = 0.000000 Total SCF correction = 0.000000 - - Writing output data file Pt_pbe.save - - PWSCF : 6.96s CPU time, 7.11s wall time - - init_run : 1.94s CPU - electrons : 4.45s CPU - forces : 0.46s CPU - - - electrons : 4.45s CPU - c_bands : 1.45s CPU ( 10 calls, 0.145 s avg) - sum_band : 1.39s CPU ( 10 calls, 0.139 s avg) - v_of_rho : 0.37s CPU ( 10 calls, 0.037 s avg) - v_h : 0.02s CPU ( 10 calls, 0.002 s avg) - v_xc : 0.39s CPU ( 11 calls, 0.035 s avg) - newd : 1.12s CPU ( 10 calls, 0.112 s avg) - mix_rho : 0.02s CPU ( 10 calls, 0.002 s avg) - - c_bands : 1.45s CPU ( 10 calls, 0.145 s avg) - init_us_2 : 0.01s CPU ( 44 calls, 0.000 s avg) - cegterg : 1.39s CPU ( 20 calls, 0.069 s avg) - - sum_band : 1.39s CPU ( 10 calls, 0.139 s avg) - becsum : 0.00s CPU ( 20 calls, 0.000 s avg) - addusdens : 0.99s CPU ( 10 calls, 0.099 s avg) - - wfcrot : 0.05s CPU ( 2 calls, 0.025 s avg) - cegterg : 1.39s CPU ( 20 calls, 0.069 s avg) - h_psi : 1.18s CPU ( 68 calls, 0.017 s avg) - g_psi : 0.02s CPU ( 46 calls, 0.001 s avg) - overlap : 0.04s CPU ( 46 calls, 0.001 s avg) - diaghg : 0.08s CPU ( 64 calls, 0.001 s avg) - update : 0.03s CPU ( 46 calls, 0.001 s avg) - last : 0.01s CPU ( 20 calls, 0.001 s avg) - - h_psi : 1.18s CPU ( 68 calls, 0.017 s avg) - init : 0.02s CPU ( 68 calls, 0.000 s avg) - firstfft : 0.54s CPU ( 931 calls, 0.001 s avg) - secondfft : 0.52s CPU ( 931 calls, 0.001 s avg) - add_vuspsi : 0.03s CPU ( 68 calls, 0.000 s avg) - s_psi : 0.03s CPU ( 68 calls, 0.000 s avg) - - General routines - ccalbec : 0.03s CPU ( 90 calls, 0.000 s avg) - cft3 : 0.40s CPU ( 276 calls, 0.001 s avg) - cft3s : 1.14s CPU ( 4524 calls, 0.000 s avg) - interpolate : 0.16s CPU ( 80 calls, 0.002 s avg) - davcio : 0.00s CPU ( 64 calls, 0.000 s avg) - - Parallel routines