mirror of https://gitlab.com/QEF/q-e.git
349 lines
14 KiB
Plaintext
349 lines
14 KiB
Plaintext
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Program D3TOTEN v.3.1.1 starts ...
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Today is 6Jul2006 at 3:17:52
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nbndx = 4 nbnd = 4 natomwfc = 8 npwx = 534
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nelec = 8.00 nkb = 8 ngl = 86
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READING PATTERNS FROM FILE si.drho_X.pat
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READING PATTERNS FROM FILE si.drho_G.pat
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crystal is
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bravais-lattice index = 2
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lattice parameter (a_0) = 10.2000 a.u.
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unit-cell volume = 265.3020 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 1
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kinetic-energy cut-off = 24.0000 Ry
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charge densisty cut-off = 96.0000 Ry
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celldm(1)= 10.20000 celldm(2)= 0.00000 celldm(3)= 0.00000
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celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
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crystal axes: (cart. coord. in units of a_0)
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a(1) = ( -0.5000 0.0000 0.5000 )
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a(2) = ( 0.0000 0.5000 0.5000 )
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a(3) = ( -0.5000 0.5000 0.0000 )
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reciprocal axes: (cart. coord. in units 2 pi/a_0)
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b(1) = ( -1.0000 -1.0000 1.0000 )
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b(2) = ( 1.0000 1.0000 1.0000 )
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b(3) = ( -1.0000 1.0000 -1.0000 )
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Atoms inside the unit cell:
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Cartesian axes
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site n. atom mass positions (a_0 units)
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1 Si 0.0308 tau( 1) = ( 0.00000 0.00000 0.00000 )
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2 Si 0.0308 tau( 2) = ( 0.25000 0.25000 0.25000 )
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Computing dynamical matrix for
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q = ( 0.00000 0.00000 1.00000 )
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Computing all the modes
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16 + 1 = 17 q=0 Sym.Ops.
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17 Sym.Ops. (with q -> -q+G )
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G cutoff = 252.9949 ( 4279 G-vectors) FFT grid: ( 24, 24, 24)
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number of k points= 40
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cart. coord. in units 2pi/a_0
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k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0625000
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k( 2) = ( -0.1250000 0.1250000 1.1250000), wk = 0.0000000
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k( 3) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0625000
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k( 4) = ( -0.3750000 0.3750000 0.8750000), wk = 0.0000000
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k( 5) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0625000
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k( 6) = ( 0.3750000 -0.3750000 1.6250000), wk = 0.0000000
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k( 7) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0625000
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k( 8) = ( 0.1250000 -0.1250000 1.3750000), wk = 0.0000000
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k( 9) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1250000
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k( 10) = ( -0.1250000 0.6250000 1.1250000), wk = 0.0000000
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k( 11) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.1250000
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k( 12) = ( 0.6250000 -0.1250000 1.8750000), wk = 0.0000000
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k( 13) = ( 0.3750000 0.1250000 0.6250000), wk = 0.1250000
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k( 14) = ( 0.3750000 0.1250000 1.6250000), wk = 0.0000000
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k( 15) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.1250000
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k( 16) = ( -0.1250000 -0.8750000 1.1250000), wk = 0.0000000
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k( 17) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000
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k( 18) = ( -0.3750000 0.3750000 1.3750000), wk = 0.0000000
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k( 19) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0625000
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k( 20) = ( 0.3750000 -0.3750000 2.1250000), wk = 0.0000000
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k( 21) = ( -0.1250000 -0.3750000 -0.3750000), wk = 0.1250000
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k( 22) = ( -0.1250000 -0.3750000 0.6250000), wk = 0.0000000
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k( 23) = ( 0.6250000 0.3750000 0.3750000), wk = 0.1250000
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k( 24) = ( 0.6250000 0.3750000 1.3750000), wk = 0.0000000
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k( 25) = ( 0.3750000 0.1250000 0.1250000), wk = 0.1250000
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k( 26) = ( 0.3750000 0.1250000 1.1250000), wk = 0.0000000
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k( 27) = ( 0.1250000 0.1250000 0.6250000), wk = 0.0625000
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k( 28) = ( 0.1250000 0.1250000 1.6250000), wk = 0.0000000
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k( 29) = ( 0.8750000 0.1250000 0.6250000), wk = 0.1250000
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k( 30) = ( 0.8750000 0.1250000 1.6250000), wk = 0.0000000
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k( 31) = ( -0.6250000 0.8750000 -0.1250000), wk = 0.1250000
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k( 32) = ( -0.6250000 0.8750000 0.8750000), wk = 0.0000000
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k( 33) = ( 0.6250000 -0.1250000 0.3750000), wk = 0.1250000
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k( 34) = ( 0.6250000 -0.1250000 1.3750000), wk = 0.0000000
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k( 35) = ( -0.3750000 0.6250000 0.1250000), wk = 0.1250000
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k( 36) = ( -0.3750000 0.6250000 1.1250000), wk = 0.0000000
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k( 37) = ( 0.1250000 0.1250000 -0.8750000), wk = 0.0625000
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k( 38) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0000000
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k( 39) = ( 1.1250000 0.3750000 0.3750000), wk = 0.1250000
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k( 40) = ( 1.1250000 0.3750000 1.3750000), wk = 0.0000000
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pseudo 1 is Si zval = 4.0 lmax= 1 lloc= 0
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(in numerical form: 431 grid points, xmin = 0.00, dx = 0.0000)
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Atomic displacements (q=0 Repr):
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There are 2 irreducible representations
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Representation 1 3 modes - To be done
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Representation 2 3 modes - To be done
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Atomic displacements:
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There are 3 irreducible representations
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Representation 1 2 modes - To be done
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Representation 2 2 modes - To be done
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Representation 3 2 modes - To be done
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** Complex Version **
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D3TOTEN : 1.20s CPU time
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Nscf calculating of the perturbed wavefunctions
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Calculating for the wavevector q
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Representation # 1 modes # 1 2
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kpoint 1 ibnd 5 linter: root not converged 0.245E-04
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kpoint 1 ibnd 5 linter: root not converged 0.244E-04
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kpoint 17 ibnd 5 linter: root not converged 0.145E-04
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kpoint 17 ibnd 5 linter: root not converged 0.146E-04
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kpoint 21 ibnd 5 linter: root not converged 0.139E-04
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kpoint 21 ibnd 5 linter: root not converged 0.139E-04
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kpoint 25 ibnd 5 linter: root not converged 0.170E-04
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kpoint 25 ibnd 5 linter: root not converged 0.168E-04
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thresh= 0.100E-04 total cpu time : 67.9 secs av.it.: 158.5
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Representation # 2 modes # 3 4
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kpoint 1 ibnd 5 linter: root not converged 0.257E-04
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kpoint 1 ibnd 5 linter: root not converged 0.259E-04
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kpoint 17 ibnd 5 linter: root not converged 0.142E-04
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kpoint 17 ibnd 5 linter: root not converged 0.132E-04
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kpoint 21 ibnd 5 linter: root not converged 0.143E-04
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kpoint 21 ibnd 5 linter: root not converged 0.143E-04
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kpoint 25 ibnd 5 linter: root not converged 0.177E-04
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kpoint 25 ibnd 5 linter: root not converged 0.178E-04
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thresh= 0.100E-04 total cpu time : 137.0 secs av.it.: 164.3
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Representation # 3 modes # 5 6
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kpoint 1 ibnd 5 linter: root not converged 0.130E-04
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kpoint 1 ibnd 5 linter: root not converged 0.125E-04
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thresh= 0.100E-04 total cpu time : 202.9 secs av.it.: 156.7
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gen_dwfc(1) cpu time: 201.73 sec Total time: 202.93 sec
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Calculating for the wavevector q=0 at the original k-points
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Representation # 1 modes # 1 2 3
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thresh= 0.100E-04 total cpu time : 302.9 secs av.it.: 158.8
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Representation # 2 modes # 4 5 6
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thresh= 0.100E-04 total cpu time : 403.2 secs av.it.: 159.1
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gen_dwfc(3) cpu time: 200.23 sec Total time: 403.16 sec
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Calculating for the wavevector q=0 at the (k+q)-points
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calling gen_dwfc(2)
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Representation # 1 modes # 1 2 3
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thresh= 0.100E-04 total cpu time : 500.6 secs av.it.: 158.9
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Representation # 2 modes # 4 5 6
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thresh= 0.100E-04 total cpu time : 598.5 secs av.it.: 159.4
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gen_dwfc(2) cpu time: 195.32 sec Total time: 598.48 sec
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Finished the ncf calculation of the perturbed wavefunctions
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calling gen_dpdvp
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gen_dpdvp cpu time: 0.00 sec Total time: 598.48 sec
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Calculating the matrix elements <dpsi |dH |dpsi>
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calling dpsidvdpsi: 1
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dpsidvdpsi 1 cpu time: 3.58 sec Total time: 602.06 sec
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calling dpsidvdpsi: 2
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dpsidvdpsi 2 cpu time: 3.56 sec Total time: 605.62 sec
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calling dpsidvdpsi: 3
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dpsidvdpsi 3 cpu time: 3.56 sec Total time: 609.18 sec
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calling dpsidvdpsi: 4
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dpsidvdpsi 4 cpu time: 3.58 sec Total time: 612.76 sec
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calling dpsidvdpsi: 5
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dpsidvdpsi 5 cpu time: 3.59 sec Total time: 616.35 sec
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calling dpsidvdpsi: 6
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dpsidvdpsi 6 cpu time: 3.56 sec Total time: 619.91 sec
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Calculating the matrix elements <dpsi|dpsi>< psi|dH|psi>
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calling dpsidpsidv
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dpsidpsidv cpu time: 0.30 sec Total time: 620.21 sec
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Calculating the matrix elements <psi |d^2 v |dpsi>
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calling drhod2v
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1
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0.000000 0.000000 0.000000 0.000000 0.650919 0.000000
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0.000000 0.000000 0.000000 0.000000 0.325460 0.000000
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0.650919 0.000000 0.325460 0.000000 0.000000 0.000000
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2
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0.000000 0.000000 0.000000 0.000000 0.650919 0.000000
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0.000000 0.000000 0.000000 0.000000 0.325460 0.000000
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0.650919 0.000000 0.325460 0.000000 0.000000 0.000000
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1
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0.000000 0.000000 0.727750 0.000000 0.000000 0.000000
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0.727750 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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2
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0.000000 0.000000 0.727750 0.000000 0.000000 0.000000
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0.727750 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1
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0.000000 0.000000 0.000000 0.000000 -0.325460 0.000000
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0.000000 0.000000 0.000000 0.000000 0.650919 0.000000
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-0.325460 0.000000 0.650919 0.000000 0.000000 0.000000
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2
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0.000000 0.000000 0.000000 0.000000 -0.325460 0.000000
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0.000000 0.000000 0.000000 0.000000 0.650919 0.000000
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-0.325460 0.000000 0.650919 0.000000 0.000000 0.000000
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1
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0.000000 0.000000 -0.541865 0.000000 0.644573 0.000000
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-0.541865 0.000000 0.000000 0.000000 -0.827294 0.000000
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0.644573 0.000000 -0.827294 0.000000 0.000000 0.000000
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2
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0.000000 0.000000 0.541865 0.000000 -0.644573 0.000000
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0.541865 0.000000 0.000000 0.000000 0.827294 0.000000
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-0.644573 0.000000 0.827294 0.000000 0.000000 0.000000
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1
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0.000000 0.000000 1.010788 0.000000 0.569270 0.000000
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1.010788 0.000000 0.000000 0.000000 -0.218513 0.000000
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0.569270 0.000000 -0.218513 0.000000 0.000000 0.000000
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2
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0.000000 0.000000 -1.010788 0.000000 -0.569270 0.000000
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-1.010788 0.000000 0.000000 0.000000 0.218513 0.000000
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-0.569270 0.000000 0.218513 0.000000 0.000000 0.000000
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1
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0.000000 0.000000 0.279639 0.000000 -0.808681 0.000000
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0.279639 0.000000 0.000000 0.000000 -0.813231 0.000000
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-0.808681 0.000000 -0.813231 0.000000 0.000000 0.000000
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2
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0.000000 0.000000 -0.279639 0.000000 0.808681 0.000000
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-0.279639 0.000000 0.000000 0.000000 0.813231 0.000000
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0.808681 0.000000 0.813231 0.000000 0.000000 0.000000
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drhod2v cpu time: 2.01 sec Total time: 622.22 sec
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Calculating the matrix elements <psi |d^3v |psi>
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calling d3vrho
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d3vrho cpu time: 0.53 sec Total time: 622.75 sec
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Calculating the Ewald contribution
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calling d3ionq
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Alpha used in Ewald sum = 1.0000
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d3ionq cpu time: 0.04 sec Total time: 622.79 sec
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Calculating the valence contribution
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calling d3_valence
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d3_valence cpu time: 0.00 sec Total time: 622.79 sec
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calling drho_cc(+1)
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drho_cc(+1) cpu time: 0.00 sec Total time: 622.79 sec
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Calculating the exchange-correlation contribution
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calling d3_exc
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d3_exc cpu time: 0.17 sec Total time: 622.96 sec
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Calculating the core-correction contribution
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calling d3dyn_cc
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d3dyn_cc cpu time: 0.00 sec Total time: 622.96 sec
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Symmetrizing and writing the tensor to disc
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calling d3matrix
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Number of q in the star = 3
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List of q in the star:
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1 0.000000000 0.000000000 1.000000000
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2 1.000000000 0.000000000 0.000000000
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3 0.000000000 1.000000000 0.000000000
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d3matrix cpu time: 0.03 sec Total time: 622.99 sec
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D3TOTEN : 10m22.99s CPU time
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d3_setup : 0.01s CPU
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phq_init : 0.14s CPU
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solve_linter : 597.28s CPU ( 7 calls, 85.326 s avg)
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ortho : 0.04s CPU ( 360 calls, 0.000 s avg)
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cgsolve : 592.73s CPU ( 360 calls, 1.646 s avg)
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symdvscf : 0.19s CPU ( 3 calls, 0.063 s avg)
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cgsolve : 592.73s CPU ( 360 calls, 1.646 s avg)
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ch_psi : 578.47s CPU ( 62749 calls, 0.009 s avg)
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ch_psi : 578.47s CPU ( 62749 calls, 0.009 s avg)
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h_psiq : 556.28s CPU ( 62749 calls, 0.009 s avg)
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last : 20.69s CPU ( 62749 calls, 0.000 s avg)
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h_psiq : 556.28s CPU ( 62749 calls, 0.009 s avg)
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firstfft : 276.84s CPU ( 229984 calls, 0.001 s avg)
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secondfft : 242.26s CPU ( 229984 calls, 0.001 s avg)
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General routines
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ccalbec : 11.06s CPU ( 125578 calls, 0.000 s avg)
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cft3 : 2.27s CPU ( 1504 calls, 0.002 s avg)
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cft3s : 514.51s CPU ( 474368 calls, 0.001 s avg)
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davcio : 1.22s CPU ( 22838 calls, 0.000 s avg)
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