From 79ac8c44c72f37f36dcc50cff33b0b32ee4c94cb Mon Sep 17 00:00:00 2001 From: giannozz Date: Fri, 29 Jul 2005 16:26:04 +0000 Subject: [PATCH] Example for Raman updated (uses second-order response instead of 2n+1) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2059 c92efa57-630b-4861-b058-cf58834340f0 --- examples/example15/reference/alas.dynG | 97 +++++ examples/example15/reference/alas.nscf.out | 474 --------------------- examples/example15/reference/alas.ph.out | 456 ++++++++++++++++++++ examples/example15/reference/alas.ram | 21 - examples/example15/reference/alas.ram.out | 236 ---------- examples/example15/reference/alas.sus | 10 - examples/example15/run_example | 82 +--- 7 files changed, 557 insertions(+), 819 deletions(-) create mode 100644 examples/example15/reference/alas.dynG delete mode 100644 examples/example15/reference/alas.nscf.out create mode 100644 examples/example15/reference/alas.ph.out delete mode 100644 examples/example15/reference/alas.ram delete mode 100644 examples/example15/reference/alas.ram.out delete mode 100644 examples/example15/reference/alas.sus diff --git a/examples/example15/reference/alas.dynG b/examples/example15/reference/alas.dynG new file mode 100644 index 000000000..a7c830829 --- /dev/null +++ b/examples/example15/reference/alas.dynG @@ -0,0 +1,97 @@ + +phonons of AlAs at Gamma + 2 2 2 10.5750000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 1 'Al ' 63540.5249464844 + 2 'As ' 24588.6885119930 + 1 1 0.0000000 0.0000000 0.0000000 + 2 2 0.2500000 0.2500000 0.2500000 + + Dynamical Matrix in cartesian axes + + q = ( 0.000000000 0.000000000 0.000000000 ) + + 1 1 + 0.18713436 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.18713436 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 0.18713436 0.00000000 + 1 2 + -0.18704434 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 -0.18704434 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 -0.18704434 0.00000000 + 2 1 + -0.18704434 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 -0.18704434 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 -0.18704434 0.00000000 + 2 2 + 0.18700179 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.18700179 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 0.18700179 0.00000000 + + Dielectric Tensor: + + 8.812485115441 0.000000000000 0.000000000000 + 0.000000000000 8.812485115441 0.000000000000 + 0.000000000000 0.000000000000 8.812485115441 + + Effective Charges E-U: Z_{alpha}{s,beta} + + atom # 1 + 2.142737747692 0.000000000000 0.000000000000 + 0.000000000000 2.142737747692 0.000000000000 + 0.000000000000 0.000000000000 2.142737747692 + atom # 2 + -2.144170237325 0.000000000000 0.000000000000 + 0.000000000000 -2.144170237325 0.000000000000 + 0.000000000000 0.000000000000 -2.144170237325 + + Raman tensor (A^2) + + atom # 1 pol. 1 + -0.109336223475E-14 -0.369533577599E-15 -0.361914328576E-15 + -0.110098148377E-14 -0.109336223475E-14 -0.516979611376E+01 + 0.552395554142E-15 -0.516979611376E+01 -0.179052352032E-15 + atom # 1 pol. 2 + 0.109336223475E-14 0.183242938995E-14 -0.516979611376E+01 + 0.369533577599E-15 0.361914328576E-15 -0.109336223475E-14 + -0.516979611376E+01 0.369533577599E-15 -0.369533577599E-15 + atom # 1 pol. 3 + -0.237339607056E-14 -0.516979611376E+01 -0.179052352032E-15 + -0.516979611376E+01 0.128384346032E-14 -0.552395554142E-15 + -0.179052352032E-15 -0.552395554142E-15 0.552395554142E-15 + atom # 2 pol. 1 + 0.145527656333E-14 0.739067155197E-15 0.145527656333E-14 + 0.128765308483E-14 0.127241458678E-14 0.519984294354E+01 + 0.127241458678E-14 0.519984294354E+01 0.127241458678E-14 + atom # 2 pol. 2 + 0.190481225566E-15 -0.190481225566E-15 0.519984294354E+01 + -0.190481225566E-15 0.190481225566E-15 -0.190481225566E-15 + 0.519984294354E+01 -0.190481225566E-15 0.190481225566E-15 + atom # 2 pol. 3 + -0.190481225566E-15 0.519984294354E+01 -0.190481225566E-15 + 0.519984294354E+01 -0.190481225566E-15 0.190481225566E-15 + -0.190481225566E-15 -0.540966680608E-15 -0.921929131741E-15 + + Diagonalizing the dynamical matrix + + q = ( 0.000000000 0.000000000 0.000000000 ) + + ************************************************************************** + omega( 1) = 0.076337 [THz] = 2.546361 [cm-1] + ( 0.129892 0.000000 -0.293688 0.000000 0.629862 0.000000 ) + ( 0.129931 0.000000 -0.293775 0.000000 0.630050 0.000000 ) + omega( 2) = 0.076337 [THz] = 2.546361 [cm-1] + ( -0.310522 0.000000 0.548722 0.000000 0.319891 0.000000 ) + ( -0.310615 0.000000 0.548886 0.000000 0.319987 0.000000 ) + omega( 3) = 0.076337 [THz] = 2.546361 [cm-1] + ( 0.621735 0.000000 0.335413 0.000000 0.028178 0.000000 ) + ( 0.621921 0.000000 0.335513 0.000000 0.028186 0.000000 ) + omega( 4) = 10.685499 [THz] = 356.432249 [cm-1] + ( 0.218495 0.000000 -0.270563 0.000000 -0.096796 0.000000 ) + ( -0.564453 0.000000 0.698963 0.000000 0.250059 0.000000 ) + omega( 5) = 10.685499 [THz] = 356.432249 [cm-1] + ( 0.060814 0.000000 -0.075307 0.000000 0.347771 0.000000 ) + ( -0.157106 0.000000 0.194544 0.000000 -0.898419 0.000000 ) + omega( 6) = 10.685499 [THz] = 356.432249 [cm-1] + ( -0.280848 0.000000 -0.226800 0.000000 0.000000 0.000000 ) + ( 0.725532 0.000000 0.585909 0.000000 0.000000 0.000000 ) + ************************************************************************** diff --git a/examples/example15/reference/alas.nscf.out b/examples/example15/reference/alas.nscf.out deleted file mode 100644 index c2b469b2a..000000000 --- a/examples/example15/reference/alas.nscf.out +++ /dev/null @@ -1,474 +0,0 @@ - - Program PWSCF v.2.1cvs starts ... - Today is 28Jul2005 at 17:35:10 - - Ultrasoft (Vanderbilt) Pseudopotentials - - Current dimensions of program pwscf are: - - ntypx = 10 npk = 40000 lmax = 3 - nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8 - - - bravais-lattice index = 2 - lattice parameter (a_0) = 10.5750 a.u. - unit-cell volume = 295.6522 (a.u.)^3 - number of atoms/cell = 2 - number of atomic types = 2 - kinetic-energy cutoff = 10.0000 Ry - charge density cutoff = 40.0000 Ry - convergence threshold = 1.0E-08 - beta = 0.7000 - number of iterations used = 8 plain mixing - Exchange-correlation = SLA PZ NOGX NOGC (1100) - celldm(1)= 10.575000 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 ) - - - PSEUDO 1 is Al zval = 3.0 lmax= 1 lloc= 0 - (in numerical form: 171 grid points, xmin = 0.00, dx = 0.0000) - - PSEUDO 2 is As zval = 5.0 lmax= 1 lloc= 0 - (in numerical form: 525 grid points, xmin = 0.00, dx = 0.0000) - - atomic species valence mass pseudopotential - Al 3.00 26.98000 Al( 1.00) - As 5.00 74.92000 As( 1.00) - - 24 Sym.Ops. (no inversion) - - - Cartesian axes - - site n. atom positions (a_0 units) - 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) - 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) - - number of k points= 70 - cart. coord. in units 2pi/a_0 - k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0625000 - k( 2) = ( -0.1240000 0.1250000 0.1250000), wk = 0.0000000 - k( 3) = ( -0.1250000 0.1260000 0.1250000), wk = 0.0000000 - k( 4) = ( -0.1250000 0.1250000 0.1260000), wk = 0.0000000 - k( 5) = ( -0.1260000 0.1250000 0.1250000), wk = 0.0000000 - k( 6) = ( -0.1250000 0.1240000 0.1250000), wk = 0.0000000 - k( 7) = ( -0.1250000 0.1250000 0.1240000), wk = 0.0000000 - k( 8) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.1875000 - k( 9) = ( -0.3740000 0.3750000 -0.1250000), wk = 0.0000000 - k( 10) = ( -0.3750000 0.3760000 -0.1250000), wk = 0.0000000 - k( 11) = ( -0.3750000 0.3750000 -0.1240000), wk = 0.0000000 - k( 12) = ( -0.3760000 0.3750000 -0.1250000), wk = 0.0000000 - k( 13) = ( -0.3750000 0.3740000 -0.1250000), wk = 0.0000000 - k( 14) = ( -0.3750000 0.3750000 -0.1260000), wk = 0.0000000 - k( 15) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.1875000 - k( 16) = ( 0.3760000 -0.3750000 0.6250000), wk = 0.0000000 - k( 17) = ( 0.3750000 -0.3740000 0.6250000), wk = 0.0000000 - k( 18) = ( 0.3750000 -0.3750000 0.6260000), wk = 0.0000000 - k( 19) = ( 0.3740000 -0.3750000 0.6250000), wk = 0.0000000 - k( 20) = ( 0.3750000 -0.3760000 0.6250000), wk = 0.0000000 - k( 21) = ( 0.3750000 -0.3750000 0.6240000), wk = 0.0000000 - k( 22) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.1875000 - k( 23) = ( 0.1260000 -0.1250000 0.3750000), wk = 0.0000000 - k( 24) = ( 0.1250000 -0.1240000 0.3750000), wk = 0.0000000 - k( 25) = ( 0.1250000 -0.1250000 0.3760000), wk = 0.0000000 - k( 26) = ( 0.1240000 -0.1250000 0.3750000), wk = 0.0000000 - k( 27) = ( 0.1250000 -0.1260000 0.3750000), wk = 0.0000000 - k( 28) = ( 0.1250000 -0.1250000 0.3740000), wk = 0.0000000 - k( 29) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1875000 - k( 30) = ( -0.1240000 0.6250000 0.1250000), wk = 0.0000000 - k( 31) = ( -0.1250000 0.6260000 0.1250000), wk = 0.0000000 - k( 32) = ( -0.1250000 0.6250000 0.1260000), wk = 0.0000000 - k( 33) = ( -0.1260000 0.6250000 0.1250000), wk = 0.0000000 - k( 34) = ( -0.1250000 0.6240000 0.1250000), wk = 0.0000000 - k( 35) = ( -0.1250000 0.6250000 0.1240000), wk = 0.0000000 - k( 36) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.3750000 - k( 37) = ( 0.6260000 -0.1250000 0.8750000), wk = 0.0000000 - k( 38) = ( 0.6250000 -0.1240000 0.8750000), wk = 0.0000000 - k( 39) = ( 0.6250000 -0.1250000 0.8760000), wk = 0.0000000 - k( 40) = ( 0.6240000 -0.1250000 0.8750000), wk = 0.0000000 - k( 41) = ( 0.6250000 -0.1260000 0.8750000), wk = 0.0000000 - k( 42) = ( 0.6250000 -0.1250000 0.8740000), wk = 0.0000000 - k( 43) = ( 0.3750000 0.1250000 0.6250000), wk = 0.3750000 - k( 44) = ( 0.3760000 0.1250000 0.6250000), wk = 0.0000000 - k( 45) = ( 0.3750000 0.1260000 0.6250000), wk = 0.0000000 - k( 46) = ( 0.3750000 0.1250000 0.6260000), wk = 0.0000000 - k( 47) = ( 0.3740000 0.1250000 0.6250000), wk = 0.0000000 - k( 48) = ( 0.3750000 0.1240000 0.6250000), wk = 0.0000000 - k( 49) = ( 0.3750000 0.1250000 0.6240000), wk = 0.0000000 - k( 50) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.1875000 - k( 51) = ( -0.1240000 -0.8750000 0.1250000), wk = 0.0000000 - k( 52) = ( -0.1250000 -0.8740000 0.1250000), wk = 0.0000000 - k( 53) = ( -0.1250000 -0.8750000 0.1260000), wk = 0.0000000 - k( 54) = ( -0.1260000 -0.8750000 0.1250000), wk = 0.0000000 - k( 55) = ( -0.1250000 -0.8760000 0.1250000), wk = 0.0000000 - k( 56) = ( -0.1250000 -0.8750000 0.1240000), wk = 0.0000000 - k( 57) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000 - k( 58) = ( -0.3740000 0.3750000 0.3750000), wk = 0.0000000 - k( 59) = ( -0.3750000 0.3760000 0.3750000), wk = 0.0000000 - k( 60) = ( -0.3750000 0.3750000 0.3760000), wk = 0.0000000 - k( 61) = ( -0.3760000 0.3750000 0.3750000), wk = 0.0000000 - k( 62) = ( -0.3750000 0.3740000 0.3750000), wk = 0.0000000 - k( 63) = ( -0.3750000 0.3750000 0.3740000), wk = 0.0000000 - k( 64) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.1875000 - k( 65) = ( 0.3760000 -0.3750000 1.1250000), wk = 0.0000000 - k( 66) = ( 0.3750000 -0.3740000 1.1250000), wk = 0.0000000 - k( 67) = ( 0.3750000 -0.3750000 1.1260000), wk = 0.0000000 - k( 68) = ( 0.3740000 -0.3750000 1.1250000), wk = 0.0000000 - k( 69) = ( 0.3750000 -0.3760000 1.1250000), wk = 0.0000000 - k( 70) = ( 0.3750000 -0.3750000 1.1240000), wk = 0.0000000 - - G cutoff = 113.3081 ( 1243 G-vectors) FFT grid: ( 16, 16, 16) - - nbndx = 16 nbnd = 4 natomwfc = 13 npwx = 165 - nelec = 8.00 nkb = 8 ngl = 39 - - The potential is recalculated from file alas.rho - Starting wfc are atomic - - total cpu time spent up to now is 0.47 secs - - Band Structure Calculation - Davidson diagonalization (with overlap) - ethr = 1.25E-10, avg # of iterations = 10.0 - - total cpu time spent up to now is 1.80 secs - - End of band structure calculation - - k =-0.1250 0.1250 0.1250 band energies (ev): - - -6.7203 3.6323 4.7967 4.7967 - - k =-0.1240 0.1250 0.1250 band energies (ev): - - -6.7211 3.6375 4.7962 4.7987 - - k =-0.1250 0.1260 0.1250 band energies (ev): - - -6.7194 3.6270 4.7947 4.7971 - - k =-0.1250 0.1250 0.1260 band energies (ev): - - -6.7194 3.6270 4.7947 4.7971 - - k =-0.1260 0.1250 0.1250 band energies (ev): - - -6.7194 3.6270 4.7947 4.7971 - - k =-0.1250 0.1240 0.1250 band energies (ev): - - -6.7211 3.6375 4.7962 4.7987 - - k =-0.1250 0.1250 0.1240 band energies (ev): - - -6.7211 3.6375 4.7962 4.7987 - - k =-0.3750 0.3750-0.1250 band energies (ev): - - -5.8921 1.0582 3.2885 4.4801 - - k =-0.3740 0.3750-0.1250 band energies (ev): - - -5.8941 1.0624 3.2922 4.4814 - - k =-0.3750 0.3760-0.1250 band energies (ev): - - -5.8900 1.0539 3.2847 4.4788 - - k =-0.3750 0.3750-0.1240 band energies (ev): - - -5.8927 1.0623 3.2837 4.4806 - - k =-0.3760 0.3750-0.1250 band energies (ev): - - -5.8900 1.0539 3.2847 4.4788 - - k =-0.3750 0.3740-0.1250 band energies (ev): - - -5.8941 1.0624 3.2922 4.4814 - - k =-0.3750 0.3750-0.1260 band energies (ev): - - -5.8915 1.0540 3.2932 4.4796 - - k = 0.3750-0.3750 0.6250 band energies (ev): - - -5.1945 -0.4860 3.2823 3.8705 - - k = 0.3760-0.3750 0.6250 band energies (ev): - - -5.1943 -0.4876 3.2843 3.8718 - - k = 0.3750-0.3740 0.6250 band energies (ev): - - -5.1947 -0.4843 3.2803 3.8693 - - k = 0.3750-0.3750 0.6260 band energies (ev): - - -5.1930 -0.4863 3.2760 3.8691 - - k = 0.3740-0.3750 0.6250 band energies (ev): - - -5.1947 -0.4843 3.2803 3.8693 - - k = 0.3750-0.3760 0.6250 band energies (ev): - - -5.1943 -0.4876 3.2843 3.8718 - - k = 0.3750-0.3750 0.6240 band energies (ev): - - -5.1959 -0.4857 3.2886 3.8720 - - k = 0.1250-0.1250 0.3750 band energies (ev): - - -6.2796 2.1983 4.0713 4.1315 - - k = 0.1260-0.1250 0.3750 band energies (ev): - - -6.2788 2.1941 4.0715 4.1323 - - k = 0.1250-0.1240 0.3750 band energies (ev): - - -6.2803 2.2025 4.0708 4.1310 - - k = 0.1250-0.1250 0.3760 band energies (ev): - - -6.2772 2.1925 4.0680 4.1268 - - k = 0.1240-0.1250 0.3750 band energies (ev): - - -6.2803 2.2025 4.0708 4.1310 - - k = 0.1250-0.1260 0.3750 band energies (ev): - - -6.2788 2.1941 4.0715 4.1323 - - k = 0.1250-0.1250 0.3740 band energies (ev): - - -6.2820 2.2040 4.0746 4.1361 - - k =-0.1250 0.6250 0.1250 band energies (ev): - - -5.4840 0.8267 2.9808 3.3356 - - k =-0.1240 0.6250 0.1250 band energies (ev): - - -5.4845 0.8286 2.9821 3.3349 - - k =-0.1250 0.6260 0.1250 band energies (ev): - - -5.4807 0.8216 2.9768 3.3331 - - k =-0.1250 0.6250 0.1260 band energies (ev): - - -5.4835 0.8249 2.9795 3.3362 - - k =-0.1260 0.6250 0.1250 band energies (ev): - - -5.4835 0.8249 2.9795 3.3362 - - k =-0.1250 0.6240 0.1250 band energies (ev): - - -5.4873 0.8318 2.9848 3.3380 - - k =-0.1250 0.6250 0.1240 band energies (ev): - - -5.4845 0.8286 2.9821 3.3349 - - k = 0.6250-0.1250 0.8750 band energies (ev): - - -4.7239 -0.1497 1.6753 2.7187 - - k = 0.6260-0.1250 0.8750 band energies (ev): - - -4.7240 -0.1500 1.6765 2.7199 - - k = 0.6250-0.1240 0.8750 band energies (ev): - - -4.7226 -0.1501 1.6732 2.7168 - - k = 0.6250-0.1250 0.8760 band energies (ev): - - -4.7235 -0.1493 1.6765 2.7146 - - k = 0.6240-0.1250 0.8750 band energies (ev): - - -4.7238 -0.1494 1.6740 2.7175 - - k = 0.6250-0.1260 0.8750 band energies (ev): - - -4.7252 -0.1493 1.6773 2.7205 - - k = 0.6250-0.1250 0.8740 band energies (ev): - - -4.7243 -0.1501 1.6741 2.7227 - - k = 0.3750 0.1250 0.6250 band energies (ev): - - -5.2651 0.1959 2.3927 3.5960 - - k = 0.3760 0.1250 0.6250 band energies (ev): - - -5.2638 0.1935 2.3897 3.5971 - - k = 0.3750 0.1260 0.6250 band energies (ev): - - -5.2649 0.1929 2.3964 3.5966 - - k = 0.3750 0.1250 0.6260 band energies (ev): - - -5.2625 0.1935 2.3894 3.5914 - - k = 0.3740 0.1250 0.6250 band energies (ev): - - -5.2664 0.1982 2.3956 3.5948 - - k = 0.3750 0.1240 0.6250 band energies (ev): - - -5.2653 0.1988 2.3889 3.5953 - - k = 0.3750 0.1250 0.6240 band energies (ev): - - -5.2677 0.1982 2.3960 3.6005 - - k =-0.1250-0.8750 0.1250 band energies (ev): - - -4.7817 -0.2455 2.2803 2.9207 - - k =-0.1240-0.8750 0.1250 band energies (ev): - - -4.7818 -0.2458 2.2836 2.9199 - - k =-0.1250-0.8740 0.1250 band energies (ev): - - -4.7837 -0.2428 2.2818 2.9215 - - k =-0.1250-0.8750 0.1260 band energies (ev): - - -4.7816 -0.2452 2.2771 2.9214 - - k =-0.1260-0.8750 0.1250 band energies (ev): - - -4.7816 -0.2452 2.2771 2.9214 - - k =-0.1250-0.8760 0.1250 band energies (ev): - - -4.7798 -0.2481 2.2789 2.9198 - - k =-0.1250-0.8750 0.1240 band energies (ev): - - -4.7818 -0.2458 2.2836 2.9199 - - k =-0.3750 0.3750 0.3750 band energies (ev): - - -5.5855 0.0197 4.2392 4.2392 - - k =-0.3740 0.3750 0.3750 band energies (ev): - - -5.5870 0.0231 4.2388 4.2406 - - k =-0.3750 0.3760 0.3750 band energies (ev): - - -5.5840 0.0163 4.2379 4.2396 - - k =-0.3750 0.3750 0.3760 band energies (ev): - - -5.5840 0.0163 4.2379 4.2396 - - k =-0.3760 0.3750 0.3750 band energies (ev): - - -5.5840 0.0163 4.2379 4.2396 - - k =-0.3750 0.3740 0.3750 band energies (ev): - - -5.5870 0.0231 4.2388 4.2406 - - k =-0.3750 0.3750 0.3740 band energies (ev): - - -5.5870 0.0231 4.2388 4.2406 - - k = 0.3750-0.3750 1.1250 band energies (ev): - - -4.9465 -0.1900 1.7578 3.6104 - - k = 0.3760-0.3750 1.1250 band energies (ev): - - -4.9476 -0.1895 1.7595 3.6123 - - k = 0.3750-0.3740 1.1250 band energies (ev): - - -4.9453 -0.1905 1.7560 3.6086 - - k = 0.3750-0.3750 1.1260 band energies (ev): - - -4.9470 -0.1922 1.7626 3.6110 - - k = 0.3740-0.3750 1.1250 band energies (ev): - - -4.9453 -0.1905 1.7560 3.6086 - - k = 0.3750-0.3760 1.1250 band energies (ev): - - -4.9476 -0.1895 1.7595 3.6123 - - k = 0.3750-0.3750 1.1240 band energies (ev): - - -4.9459 -0.1879 1.7530 3.6099 - - Forces acting on atoms (Ry/au): - - atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 - atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 - - Total force = 0.000000 Total SCF correction = 0.000000 - - Writing file alas.save for program phonon - - PWSCF : 1.90s CPU time - - init_run : 0.46s CPU - electrons : 1.33s CPU - forces : 0.02s CPU - - electrons : 1.33s CPU - c_bands : 1.33s CPU - sum_band : 0.06s CPU - v_of_rho : 0.00s CPU - - c_bands : 1.33s CPU - init_us_2 : 0.03s CPU ( 280 calls, 0.000 s avg) - cegterg : 1.31s CPU ( 70 calls, 0.019 s avg) - - sum_band : 0.06s CPU - - wfcrot : 0.32s CPU ( 70 calls, 0.005 s avg) - cegterg : 1.31s CPU ( 70 calls, 0.019 s avg) - h_psi : 1.16s CPU ( 840 calls, 0.001 s avg) - g_psi : 0.02s CPU ( 700 calls, 0.000 s avg) - overlap : 0.04s CPU ( 700 calls, 0.000 s avg) - cdiaghg : 0.25s CPU ( 770 calls, 0.000 s avg) - update : 0.11s CPU ( 700 calls, 0.000 s avg) - last : 0.02s CPU ( 231 calls, 0.000 s avg) - - h_psi : 1.16s CPU ( 840 calls, 0.001 s avg) - init : 0.00s CPU ( 840 calls, 0.000 s avg) - firstfft : 0.53s CPU ( 3703 calls, 0.000 s avg) - secondfft : 0.48s CPU ( 3703 calls, 0.000 s avg) - add_vuspsi : 0.04s CPU ( 840 calls, 0.000 s avg) - - General routines - ccalbec : 0.04s CPU ( 910 calls, 0.000 s avg) - cft3 : 0.00s CPU ( 5 calls, 0.000 s avg) - cft3s : 0.94s CPU ( 7686 calls, 0.000 s avg) - davcio : 0.02s CPU ( 350 calls, 0.000 s avg) - diff --git a/examples/example15/reference/alas.ph.out b/examples/example15/reference/alas.ph.out new file mode 100644 index 000000000..a7328bdf0 --- /dev/null +++ b/examples/example15/reference/alas.ph.out @@ -0,0 +1,456 @@ + + Program PHONON v.2.1cvs starts ... + Today is 29Jul2005 at 18:20:40 + + Ultrasoft (Vanderbilt) Pseudopotentials + + Reading file alas.save ... only dimensions + read complete + + Reading file alas.save ... all except wavefuctions + read complete + + nbndx = 4 nbnd = 4 natomwfc = 13 npwx = 165 + nelec = 8.00 nkb = 8 ngl = 39 + WRITING PATTERNS TO FILE alas.drho.pat + + phonons of AlAs at Gamma + + crystal is + + bravais-lattice index = 2 + lattice parameter (a_0) = 10.5750 a.u. + unit-cell volume = 295.6522 (a.u.)^3 + number of atoms/cell = 2 + number of atomic types = 2 + kinetic-energy cut-off = 10.0000 Ry + charge density cut-off = 40.0000 Ry + convergence threshold = 1.0E-12 + beta = 0.7000 + number of iterations used = 4 + + celldm(1)= 10.57500 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 Al 69.7200 tau( 1) = ( 0.00000 0.00000 0.00000 ) + 2 As 26.9800 tau( 2) = ( 0.25000 0.25000 0.25000 ) + + Computing dynamical matrix for + q = ( 0.00000 0.00000 0.00000 ) + + 25 Sym.Ops. (with q -> -q+G ) + + + G cutoff = 113.3081 ( 1243 G-vectors) FFT grid: ( 16, 16, 16) + number of k points= 10 + cart. coord. in units 2pi/a_0 + k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0625000 + k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.1875000 + k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.1875000 + k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.1875000 + k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1875000 + k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.3750000 + k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.3750000 + k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.1875000 + k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000 + k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.1875000 + + pseudo 1 is Al zval = 3.0 lmax= 1 lloc= 0 + (in numerical form: 171 grid points, xmin = 0.00, dx = 0.0000) + + pseudo 2 is As zval = 5.0 lmax= 1 lloc= 0 + (in numerical form: 525 grid points, xmin = 0.00, dx = 0.0000) + + + Atomic displacements: + There are 2 irreducible representations + + Representation 1 3 modes - To be done + + Representation 2 3 modes - To be done + PHONON : 0.11s CPU time + + + Alpha used in Ewald sum = 0.4000 + + Electric Fields Calculation + + iter # 1 total cpu time : 1.4 secs av.it.: 6.0 + thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.227E-05 + + iter # 2 total cpu time : 2.0 secs av.it.: 9.6 + thresh= 0.151E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.113E-06 + + iter # 3 total cpu time : 2.5 secs av.it.: 9.3 + thresh= 0.336E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.715E-09 + + iter # 4 total cpu time : 2.8 secs av.it.: 9.4 + thresh= 0.267E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.312E-11 + + iter # 5 total cpu time : 3.4 secs av.it.: 8.9 + thresh= 0.177E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.645E-13 + + End of electric fields calculation + + Dielectric constant in cartesian axis + + ( 8.812677610 0.000000000 0.000000000 ) + ( 0.000000000 8.812677610 0.000000000 ) + ( 0.000000000 0.000000000 8.812677610 ) + + Effective charges E-U in cartesian axis + + atom 1 + ( 2.14274 0.00000 0.00000 ) + ( 0.00000 2.14274 0.00000 ) + ( 0.00000 0.00000 2.14274 ) + atom 2 + ( -2.14417 0.00000 0.00000 ) + ( 0.00000 -2.14417 0.00000 ) + ( 0.00000 0.00000 -2.14417 ) + + Calling punch_plot_e + Writing on file alas.drho + + Computing Pc [DH,Drho] |psi> + + Derivative coefficient: 0.001000 + + k( 1) = ( -0.1250000 0.1250000 0.1250000) + + Non-scf u_k: 1 ,thr. = 1.00E-12, avg iteration # = 24.0 + Non-scf Du_k: 1 ,thr. = 1.00E-12, avg iteration # = 25.9 + + k( 2) = ( -0.3750000 0.3750000 -0.1250000) + + Non-scf u_k: 2 ,thr. = 1.00E-12, avg iteration # = 11.8 + Non-scf Du_k: 2 ,thr. = 1.00E-12, avg iteration # = 20.2 + + k( 3) = ( 0.3750000 -0.3750000 0.6250000) + + Non-scf u_k: 3 ,thr. = 1.00E-12, avg iteration # = 14.5 + Non-scf Du_k: 3 ,thr. = 1.00E-12, avg iteration # = 21.4 + + k( 4) = ( 0.1250000 -0.1250000 0.3750000) + + Non-scf u_k: 4 ,thr. = 1.00E-12, avg iteration # = 16.5 + Non-scf Du_k: 4 ,thr. = 1.00E-12, avg iteration # = 22.4 + + k( 5) = ( -0.1250000 0.6250000 0.1250000) + + Non-scf u_k: 5 ,thr. = 1.00E-12, avg iteration # = 15.2 + Non-scf Du_k: 5 ,thr. = 1.00E-12, avg iteration # = 21.7 + + k( 6) = ( 0.6250000 -0.1250000 0.8750000) + + Non-scf u_k: 6 ,thr. = 1.00E-12, avg iteration # = 12.7 + Non-scf Du_k: 6 ,thr. = 1.00E-12, avg iteration # = 19.0 + + k( 7) = ( 0.3750000 0.1250000 0.6250000) + + Non-scf u_k: 7 ,thr. = 1.00E-12, avg iteration # = 13.3 + Non-scf Du_k: 7 ,thr. = 1.00E-12, avg iteration # = 19.8 + + k( 8) = ( -0.1250000 -0.8750000 0.1250000) + + Non-scf u_k: 8 ,thr. = 1.00E-12, avg iteration # = 12.1 + Non-scf Du_k: 8 ,thr. = 1.00E-12, avg iteration # = 18.8 + + k( 9) = ( -0.3750000 0.3750000 0.3750000) + + Non-scf u_k: 9 ,thr. = 1.00E-12, avg iteration # = 19.9 + Non-scf Du_k: 9 ,thr. = 1.00E-12, avg iteration # = 23.8 + + k( 10) = ( 0.3750000 -0.3750000 1.1250000) + + Non-scf u_k: 10 ,thr. = 1.00E-12, avg iteration # = 12.3 + Non-scf Du_k: 10 ,thr. = 1.00E-12, avg iteration # = 18.8 + + Dielectric constant from finite-differences + + ( 8.812485115 0.000000000 0.000000000 ) + ( 0.000000000 8.812485115 0.000000000 ) + ( 0.000000000 0.000000000 8.812485115 ) + + Electro-optic tensor is defined as + the derivative of the dielectric tensor + with respect to one electric field + units are Rydberg a.u. + + to obtain the static chi^2 multiply by 1/2 + + to convert to pm/Volt multiply per 2.7502 + + + Electro-optic tensor in cartesian axis: + + ( 0.000000000 0.000000000 0.000000000 ) + ( 0.000000000 0.000000000 40.478778873 ) + ( 0.000000000 40.478778873 0.000000000 ) + + ( 0.000000000 0.000000000 40.478778873 ) + ( 0.000000000 0.000000000 0.000000000 ) + ( 40.478778873 0.000000000 0.000000000 ) + + ( 0.000000000 40.478778873 0.000000000 ) + ( 40.478778873 0.000000000 0.000000000 ) + ( 0.000000000 0.000000000 0.000000000 ) + + + Computing Second order response + + + iter # 1 av.it.: 8.9 + thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.207E-04 + + + iter # 2 av.it.: 10.1 + thresh= 0.455E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.163E-05 + + + iter # 3 av.it.: 9.8 + thresh= 0.128E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.639E-07 + + + iter # 4 av.it.: 9.8 + thresh= 0.253E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.203E-08 + + + iter # 5 av.it.: 9.8 + thresh= 0.451E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.383E-10 + + + iter # 6 av.it.: 9.9 + thresh= 0.619E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.855E-12 + + Raman tensor (au^-1) in cartesian axis + + atom 1 + ( 0.000000000 0.000000000 0.000000000 ) + ( 0.000000000 0.000000000 -0.784693842 ) + ( 0.000000000 -0.784693842 0.000000000 ) + + ( 0.000000000 0.000000000 -0.784693842 ) + ( 0.000000000 0.000000000 0.000000000 ) + ( -0.784693842 0.000000000 0.000000000 ) + + ( 0.000000000 -0.784693842 0.000000000 ) + ( -0.784693842 0.000000000 0.000000000 ) + ( 0.000000000 0.000000000 0.000000000 ) + + atom 2 + ( 0.000000000 0.000000000 0.000000000 ) + ( 0.000000000 0.000000000 0.789254479 ) + ( 0.000000000 0.789254479 0.000000000 ) + + ( 0.000000000 0.000000000 0.789254479 ) + ( 0.000000000 0.000000000 0.000000000 ) + ( 0.789254479 0.000000000 0.000000000 ) + + ( 0.000000000 0.789254479 0.000000000 ) + ( 0.789254479 0.000000000 0.000000000 ) + ( 0.000000000 0.000000000 0.000000000 ) + + + Raman tensor (A^2) + + atom # 1 pol. 1 + -0.109336223475E-14 -0.369533577599E-15 -0.361914328576E-15 + -0.110098148377E-14 -0.109336223475E-14 -0.516979611376E+01 + 0.552395554142E-15 -0.516979611376E+01 -0.179052352032E-15 + atom # 1 pol. 2 + 0.109336223475E-14 0.183242938995E-14 -0.516979611376E+01 + 0.369533577599E-15 0.361914328576E-15 -0.109336223475E-14 + -0.516979611376E+01 0.369533577599E-15 -0.369533577599E-15 + atom # 1 pol. 3 + -0.237339607056E-14 -0.516979611376E+01 -0.179052352032E-15 + -0.516979611376E+01 0.128384346032E-14 -0.552395554142E-15 + -0.179052352032E-15 -0.552395554142E-15 0.552395554142E-15 + atom # 2 pol. 1 + 0.145527656333E-14 0.739067155197E-15 0.145527656333E-14 + 0.128765308483E-14 0.127241458678E-14 0.519984294354E+01 + 0.127241458678E-14 0.519984294354E+01 0.127241458678E-14 + atom # 2 pol. 2 + 0.190481225566E-15 -0.190481225566E-15 0.519984294354E+01 + -0.190481225566E-15 0.190481225566E-15 -0.190481225566E-15 + 0.519984294354E+01 -0.190481225566E-15 0.190481225566E-15 + atom # 2 pol. 3 + -0.190481225566E-15 0.519984294354E+01 -0.190481225566E-15 + 0.519984294354E+01 -0.190481225566E-15 0.190481225566E-15 + -0.190481225566E-15 -0.540966680608E-15 -0.921929131741E-15 + + + Representation # 1 modes # 1 2 3 + + Self-consistent Calculation + + iter # 1 total cpu time : 27.1 secs av.it.: 4.8 + thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.542E-07 + + iter # 2 total cpu time : 27.7 secs av.it.: 9.3 + thresh= 0.233E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.464E-09 + + iter # 3 total cpu time : 28.3 secs av.it.: 9.2 + thresh= 0.215E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.387E-10 + + iter # 4 total cpu time : 28.9 secs av.it.: 8.9 + thresh= 0.622E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.225E-11 + + iter # 5 total cpu time : 29.5 secs av.it.: 9.3 + thresh= 0.150E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.845E-15 + + End of self-consistent calculation + + Convergence has been achieved + + + Representation # 2 modes # 4 5 6 + + Self-consistent Calculation + + iter # 1 total cpu time : 30.0 secs av.it.: 5.7 + thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.877E-06 + + iter # 2 total cpu time : 30.6 secs av.it.: 9.5 + thresh= 0.937E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.429E-07 + + iter # 3 total cpu time : 31.3 secs av.it.: 9.3 + thresh= 0.207E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.509E-10 + + iter # 4 total cpu time : 31.9 secs av.it.: 9.5 + thresh= 0.714E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.116E-11 + + iter # 5 total cpu time : 32.5 secs av.it.: 9.3 + thresh= 0.108E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.124E-13 + + 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 + + Dielectric constant in cartesian axis + + ( 8.81249 0.00000 0.00000 ) + ( 0.00000 8.81249 0.00000 ) + ( 0.00000 0.00000 8.81249 ) + + Effective charges E-U in cartesian axis + + atom 1 + ( 2.14274 0.00000 0.00000 ) + ( 0.00000 2.14274 0.00000 ) + ( 0.00000 0.00000 2.14274 ) + atom 2 + ( -2.14417 0.00000 0.00000 ) + ( 0.00000 -2.14417 0.00000 ) + ( 0.00000 0.00000 -2.14417 ) + + Diagonalizing the dynamical matrix + + q = ( 0.000000000 0.000000000 0.000000000 ) + + ************************************************************************** + omega( 1) = 0.076337 [THz] = 2.546361 [cm-1] + omega( 2) = 0.076337 [THz] = 2.546361 [cm-1] + omega( 3) = 0.076337 [THz] = 2.546361 [cm-1] + omega( 4) = 10.685499 [THz] = 356.432249 [cm-1] + omega( 5) = 10.685499 [THz] = 356.432249 [cm-1] + omega( 6) = 10.685499 [THz] = 356.432249 [cm-1] + ************************************************************************** + + Calling punch_plot_ph + Writing on file alas.drho + + PHONON : 32.66s CPU time + + INITIALIZATION: + phq_setup : 0.00s CPU + phq_init : 0.09s CPU + + phq_init : 0.09s CPU + init_vloc : 0.00s CPU ( 2 calls, 0.000 s avg) + init_us_1 : 0.04s CPU + + DIELECTRIC CONSTANT AND EFFECTIVE CHARGES: + solve_e : 3.26s CPU + dielec : 0.00s CPU + zstar_eu : 0.12s CPU + + RAMAN COEFFICIENTS, THIRD-ORDER CHI: + dhdrhopsi : 13.87s CPU + el_opt : 0.01s CPU + dvpsi_e2 : 0.41s CPU + solve_e2 : 8.22s CPU + + DYNAMICAL MATRIX: + dynmat0 : 0.01s CPU + phqscf : 5.93s CPU + dynmatrix : 0.01s CPU + + phqscf : 5.93s CPU + solve_linter : 5.91s CPU ( 2 calls, 2.955 s avg) + drhodv : 0.02s CPU ( 2 calls, 0.010 s avg) + + dynmat0 : 0.01s CPU + dynmat_us : 0.01s CPU + d2ionq : 0.00s CPU + + dynmat_us : 0.01s CPU + + phqscf : 5.93s CPU + solve_linter : 5.91s CPU ( 2 calls, 2.955 s avg) + + solve_linter : 5.91s CPU ( 2 calls, 2.955 s avg) + dvqpsi_us : 0.83s CPU ( 360 calls, 0.002 s avg) + ortho : 0.00s CPU ( 300 calls, 0.000 s avg) + cgsolve : 24.21s CPU ( 1200 calls, 0.020 s avg) + incdrhoscf : 1.45s CPU ( 810 calls, 0.002 s avg) + vpsifft : 0.43s CPU ( 240 calls, 0.002 s avg) + dv_of_drho : 0.15s CPU ( 90 calls, 0.002 s avg) + mix_pot : 0.17s CPU ( 21 calls, 0.008 s avg) + symdvscf : 0.46s CPU ( 12 calls, 0.038 s avg) + + dvqpsi_us : 0.83s CPU ( 360 calls, 0.002 s avg) + dvqpsi_us_on : 0.09s CPU ( 360 calls, 0.000 s avg) + + cgsolve : 24.21s CPU ( 1200 calls, 0.020 s avg) + ch_psi : 23.27s CPU ( 17026 calls, 0.001 s avg) + + ch_psi : 23.27s CPU ( 17026 calls, 0.001 s avg) + h_psiq : 21.30s CPU ( 17026 calls, 0.001 s avg) + last : 1.74s CPU ( 17026 calls, 0.000 s avg) + + h_psiq : 21.30s CPU ( 17026 calls, 0.001 s avg) + firstfft : 9.95s CPU ( 65804 calls, 0.000 s avg) + secondfft : 9.48s CPU ( 65804 calls, 0.000 s avg) + add_vuspsi : 0.75s CPU ( 20654 calls, 0.000 s avg) + + incdrhoscf : 1.45s CPU ( 810 calls, 0.002 s avg) + + + General routines + ccalbec : 1.20s CPU ( 43198 calls, 0.000 s avg) + cft3 : 0.13s CPU ( 272 calls, 0.000 s avg) + cft3s : 21.05s CPU ( 149580 calls, 0.000 s avg) + davcio : 0.38s CPU ( 4039 calls, 0.000 s avg) + write_rec : 0.01s CPU ( 10 calls, 0.001 s avg) + diff --git a/examples/example15/reference/alas.ram b/examples/example15/reference/alas.ram deleted file mode 100644 index ca9eda0c4..000000000 --- a/examples/example15/reference/alas.ram +++ /dev/null @@ -1,21 +0,0 @@ -Raman tensor - 1 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 5.45758383092E+00 - 0.00000000000E+00 5.45758383092E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 5.45758383092E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 5.45758383092E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 5.45758383092E+00 0.00000000000E+00 - 5.45758383092E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 2 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 -5.32185578444E+00 - 0.00000000000E+00 -5.32185578444E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 -5.32185578444E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - -5.32185578444E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 -5.32185578444E+00 0.00000000000E+00 - -5.32185578444E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 diff --git a/examples/example15/reference/alas.ram.out b/examples/example15/reference/alas.ram.out deleted file mode 100644 index 9f1ebf915..000000000 --- a/examples/example15/reference/alas.ram.out +++ /dev/null @@ -1,236 +0,0 @@ - - Program RAMAN v.2.1cvs starts ... - Today is 28Jul2005 at 17:35:12 - - - ********************************************** - * Calculation of the Raman tensor by using * - * the 2n+1 theorem * - ********************************************** - - Reading file alas.save ... only dimensions - read complete - - Reading file alas.save ... all except wavefuctions - read complete - - nbndx = 4 nbnd = 4 natomwfc = 13 npwx = 165 - nelec = 8.00 nkb = 8 ngl = 39 - WRITING PATTERNS TO FILE alas.drho.pat - - phonons of AlAs at Gamma - - crystal is - - bravais-lattice index = 2 - lattice parameter (a_0) = 10.5750 a.u. - unit-cell volume = 295.6522 (a.u.)^3 - number of atoms/cell = 2 - number of atomic types = 2 - kinetic-energy cut-off = 10.0000 Ry - charge density cut-off = 40.0000 Ry - convergence threshold = 1.0E-12 - beta = 0.7000 - number of iterations used = 4 - - celldm(1)= 10.57500 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 Al 69.7200 tau( 1) = ( 0.00000 0.00000 0.00000 ) - 2 As 26.9800 tau( 2) = ( 0.25000 0.25000 0.25000 ) - - Computing dynamical matrix for - q = ( 0.00000 0.00000 0.00000 ) - - 25 Sym.Ops. (with q -> -q+G ) - - - G cutoff = 113.3081 ( 1243 G-vectors) FFT grid: ( 16, 16, 16) - number of k points= 70 - cart. coord. in units 2pi/a_0 - k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0625000 - k( 2) = ( -0.1240000 0.1250000 0.1250000), wk = 0.0000000 - k( 3) = ( -0.1250000 0.1260000 0.1250000), wk = 0.0000000 - k( 4) = ( -0.1250000 0.1250000 0.1260000), wk = 0.0000000 - k( 5) = ( -0.1260000 0.1250000 0.1250000), wk = 0.0000000 - k( 6) = ( -0.1250000 0.1240000 0.1250000), wk = 0.0000000 - k( 7) = ( -0.1250000 0.1250000 0.1240000), wk = 0.0000000 - k( 8) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.1875000 - k( 9) = ( -0.3740000 0.3750000 -0.1250000), wk = 0.0000000 - k( 10) = ( -0.3750000 0.3760000 -0.1250000), wk = 0.0000000 - k( 11) = ( -0.3750000 0.3750000 -0.1240000), wk = 0.0000000 - k( 12) = ( -0.3760000 0.3750000 -0.1250000), wk = 0.0000000 - k( 13) = ( -0.3750000 0.3740000 -0.1250000), wk = 0.0000000 - k( 14) = ( -0.3750000 0.3750000 -0.1260000), wk = 0.0000000 - k( 15) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.1875000 - k( 16) = ( 0.3760000 -0.3750000 0.6250000), wk = 0.0000000 - k( 17) = ( 0.3750000 -0.3740000 0.6250000), wk = 0.0000000 - k( 18) = ( 0.3750000 -0.3750000 0.6260000), wk = 0.0000000 - k( 19) = ( 0.3740000 -0.3750000 0.6250000), wk = 0.0000000 - k( 20) = ( 0.3750000 -0.3760000 0.6250000), wk = 0.0000000 - k( 21) = ( 0.3750000 -0.3750000 0.6240000), wk = 0.0000000 - k( 22) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.1875000 - k( 23) = ( 0.1260000 -0.1250000 0.3750000), wk = 0.0000000 - k( 24) = ( 0.1250000 -0.1240000 0.3750000), wk = 0.0000000 - k( 25) = ( 0.1250000 -0.1250000 0.3760000), wk = 0.0000000 - k( 26) = ( 0.1240000 -0.1250000 0.3750000), wk = 0.0000000 - k( 27) = ( 0.1250000 -0.1260000 0.3750000), wk = 0.0000000 - k( 28) = ( 0.1250000 -0.1250000 0.3740000), wk = 0.0000000 - k( 29) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1875000 - k( 30) = ( -0.1240000 0.6250000 0.1250000), wk = 0.0000000 - k( 31) = ( -0.1250000 0.6260000 0.1250000), wk = 0.0000000 - k( 32) = ( -0.1250000 0.6250000 0.1260000), wk = 0.0000000 - k( 33) = ( -0.1260000 0.6250000 0.1250000), wk = 0.0000000 - k( 34) = ( -0.1250000 0.6240000 0.1250000), wk = 0.0000000 - k( 35) = ( -0.1250000 0.6250000 0.1240000), wk = 0.0000000 - k( 36) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.3750000 - k( 37) = ( 0.6260000 -0.1250000 0.8750000), wk = 0.0000000 - k( 38) = ( 0.6250000 -0.1240000 0.8750000), wk = 0.0000000 - k( 39) = ( 0.6250000 -0.1250000 0.8760000), wk = 0.0000000 - k( 40) = ( 0.6240000 -0.1250000 0.8750000), wk = 0.0000000 - k( 41) = ( 0.6250000 -0.1260000 0.8750000), wk = 0.0000000 - k( 42) = ( 0.6250000 -0.1250000 0.8740000), wk = 0.0000000 - k( 43) = ( 0.3750000 0.1250000 0.6250000), wk = 0.3750000 - k( 44) = ( 0.3760000 0.1250000 0.6250000), wk = 0.0000000 - k( 45) = ( 0.3750000 0.1260000 0.6250000), wk = 0.0000000 - k( 46) = ( 0.3750000 0.1250000 0.6260000), wk = 0.0000000 - k( 47) = ( 0.3740000 0.1250000 0.6250000), wk = 0.0000000 - k( 48) = ( 0.3750000 0.1240000 0.6250000), wk = 0.0000000 - k( 49) = ( 0.3750000 0.1250000 0.6240000), wk = 0.0000000 - k( 50) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.1875000 - k( 51) = ( -0.1240000 -0.8750000 0.1250000), wk = 0.0000000 - k( 52) = ( -0.1250000 -0.8740000 0.1250000), wk = 0.0000000 - k( 53) = ( -0.1250000 -0.8750000 0.1260000), wk = 0.0000000 - k( 54) = ( -0.1260000 -0.8750000 0.1250000), wk = 0.0000000 - k( 55) = ( -0.1250000 -0.8760000 0.1250000), wk = 0.0000000 - k( 56) = ( -0.1250000 -0.8750000 0.1240000), wk = 0.0000000 - k( 57) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000 - k( 58) = ( -0.3740000 0.3750000 0.3750000), wk = 0.0000000 - k( 59) = ( -0.3750000 0.3760000 0.3750000), wk = 0.0000000 - k( 60) = ( -0.3750000 0.3750000 0.3760000), wk = 0.0000000 - k( 61) = ( -0.3760000 0.3750000 0.3750000), wk = 0.0000000 - k( 62) = ( -0.3750000 0.3740000 0.3750000), wk = 0.0000000 - k( 63) = ( -0.3750000 0.3750000 0.3740000), wk = 0.0000000 - k( 64) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.1875000 - k( 65) = ( 0.3760000 -0.3750000 1.1250000), wk = 0.0000000 - k( 66) = ( 0.3750000 -0.3740000 1.1250000), wk = 0.0000000 - k( 67) = ( 0.3750000 -0.3750000 1.1260000), wk = 0.0000000 - k( 68) = ( 0.3740000 -0.3750000 1.1250000), wk = 0.0000000 - k( 69) = ( 0.3750000 -0.3760000 1.1250000), wk = 0.0000000 - k( 70) = ( 0.3750000 -0.3750000 1.1240000), wk = 0.0000000 - - pseudo 1 is Al zval = 3.0 lmax= 1 lloc= 0 - (in numerical form: 171 grid points, xmin = 0.00, dx = 0.0000) - - pseudo 2 is As zval = 5.0 lmax= 1 lloc= 0 - (in numerical form: 525 grid points, xmin = 0.00, dx = 0.0000) - - - Atomic displacements: - There are 2 irreducible representations - - Representation 1 3 modes - To be done - - Representation 2 3 modes - To be done - - -The vectors for the finite differences are: -in cartesian axes: - 0.0010000 0.0000000 0.0000000 500000.000 - 0.0000000 0.0010000 0.0000000 500000.000 - 0.0000000 0.0000000 0.0010000 500000.000 - -0.0010000 0.0000000 0.0000000 500000.000 - 0.0000000 -0.0010000 0.0000000 500000.000 - 0.0000000 0.0000000 -0.0010000 500000.000 -in crystal axes: - -0.0005000 0.0000000 -0.0005000 500000.000 - 0.0000000 0.0005000 0.0005000 500000.000 - 0.0005000 0.0005000 0.0000000 500000.000 - 0.0005000 0.0000000 0.0005000 500000.000 - 0.0000000 -0.0005000 -0.0005000 500000.000 - -0.0005000 -0.0005000 0.0000000 500000.000 - RAMAN : 0.13s CPU time - - - Computing electric fields - - Non scf calculation - for all points, including k+b - - Finished non-scf calculation - - Calculation of the non-linear susceptibility - - Computing atomic displacement perturbation - Non scf calculation - and calculation of the Raman tensor for each mode - for all points, including k+b - - - Representation # 1 modes # 1 2 3 - - - Representation # 2 modes # 4 5 6 - - The part without the appearance of the position operator - will be written to file alas.ram.no_r - - The part with just the atomic position perturbed wavefunctions - on the enlarged mesh - will be written to file alas.ram.atom - - The part with just the electric field perturbed wavefunctions - on the enlarged mesh - will be written to file alas.ram.elf - - The part with both perturbed wavefunctions - on the enlarged mesh - will be written to file alas.ram.both - This will be used for the whole Raman tensor !!! - THE RAMAN TENSOR WILL BE WRITTEN ON FILE: alas.ram - - Finished this calculation - - RAMAN : 4m45.87s CPU time - - INITIALIZATION: - phq_setup : 0.01s CPU - phq_init : 0.11s CPU - ram_init : 0.00s CPU - - NSCF ROUTINES: - nscf_e : 14.20s CPU - nscf_u : 14.78s CPU ( 2 calls, 7.390 s avg) - - NONL. SUSCEPT.: - pdvp_dpdp : 0.01s CPU - dpsidvdpsi : 0.13s CPU - sus_xc : 0.11s CPU - sus_findif : 41.20s CPU - - RAMAN TENSOR: - dpE_dvu_dpE : 0.37s CPU ( 60 calls, 0.006 s avg) - dpE_dpu_dHE : 0.00s CPU ( 2 calls, 0.000 s avg) - dpE_dpE_dHu : 0.01s CPU ( 2 calls, 0.005 s avg) - dpE_dhE_dpu : 0.37s CPU ( 2 calls, 0.185 s avg) - dpE_dHu_dpE : 0.38s CPU ( 2 calls, 0.190 s avg) - ram_xc : 0.15s CPU - findif_el : 73.20s CPU ( 2 calls, 36.600 s avg) - findif_at : 61.37s CPU ( 2 calls, 30.685 s avg) - findif_both : 79.83s CPU ( 2 calls, 39.915 s avg) diff --git a/examples/example15/reference/alas.sus b/examples/example15/reference/alas.sus deleted file mode 100644 index 3ad152e12..000000000 --- a/examples/example15/reference/alas.sus +++ /dev/null @@ -1,10 +0,0 @@ -Nonlinear susceptibilities in pm/V: - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 6.65947468521E+01 - 0.00000000000E+00 6.65947468521E+01 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 6.65947468521E+01 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 6.65947468521E+01 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 6.65947468521E+01 0.00000000000E+00 - 6.65947468521E+01 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 diff --git a/examples/example15/run_example b/examples/example15/run_example index b612e44cc..c423d1843 100755 --- a/examples/example15/run_example +++ b/examples/example15/run_example @@ -10,14 +10,14 @@ if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi $ECHO $ECHO "$EXAMPLE_DIR : starting" $ECHO -$ECHO "This example shows how to use pw.x, ph.x, and ram.x to calculate" +$ECHO "This example shows how to use pw.x and ph.x to calculate" $ECHO "the Raman tensor for AlAs." # set the needed environment variables . ../environment_variables # required executables and pseudopotentials -BIN_LIST="pw.x ph.x ram.x" +BIN_LIST="pw.x ph.x" PSEUDO_LIST="Al.vbc.UPF As.gon.UPF" $ECHO @@ -66,12 +66,10 @@ $ECHO " done" # how to run executables PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX" PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX" -RAM_COMMAND="$PARA_PREFIX $BIN_DIR/ram.x $PARA_POSTFIX" $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO " running ph.x as: $PH_COMMAND" -$ECHO " running ram.x as: $RAM_COMMAND" $ECHO # clean TMP_DIR @@ -124,7 +122,8 @@ phonons of AlAs at Gamma prefix='alas', epsil=.true., trans=.true., - zue=.false., + lraman=.true., + elop=.true., amass(1)=69.72, amass(2)=26.98, outdir='$TMP_DIR/', @@ -138,78 +137,5 @@ $ECHO " running the response calculation...\c" $PH_COMMAND < alas.ph.in > alas.ph.out $ECHO " done" -# -# non self-consistent calculation -# -cat > alas.nscf.in < alas.nscf.out -$ECHO " done" - -cat > alas.ram.in << EOF -phonons of AlAs at Gamma - &inputph - tr2_ph=1.0d-12, - prefix='alas', - epsil=.true., - trans=.false., - zue=.false., - amass(1)=69.72, - amass(2)=26.98, - outdir='$TMP_DIR/', - fildyn='alas.dynG', - fildrho='alas.drho', - / -0.0 0.0 0.0 - &inputram - b_length = 0.001, - lcart = .true., - lsus = .true., - lram = .true., - lboth = .true., - latomic = .true., - lelfield = .true., - filsus = 'alas.sus', - filram = 'alas.ram' - / -EOF - -$ECHO " running the non self-consistent calculation for the perturbed" -$ECHO " wavefunctions and the Raman tensor ...\c" -$RAM_COMMAND < alas.ram.in > alas.ram.out -$ECHO " done" - $ECHO $ECHO "$EXAMPLE_DIR: done"