mirror of https://gitlab.com/QEF/q-e.git
1297 lines
50 KiB
Plaintext
1297 lines
50 KiB
Plaintext
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Program PHONON v.7.2 starts on 15Apr2023 at 15:44:36
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 1 processors
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MPI processes distributed on 1 nodes
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45564 MiB available memory on the printing compute node when the environment starts
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Reading input from ph.in
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Reading xml data from directory:
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./mos2.save/
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Subspace diagonalization in iterative solution of the eigenvalue problem:
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a serial algorithm will be used
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation= PBE
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( 1 4 3 4 0 0 0)
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Any further DFT definition will be discarded
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Please, verify this is what you really want
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G-vector sticks info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Sum 253 253 85 17131 17131 3021
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Using Slab Decomposition
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----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D
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The code is running with the 2D cutoff
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Please refer to:
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Sohier, T., Calandra, M., & Mauri, F. (2017),
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Density functional perturbation theory for gated two-dimensional heterostructures:
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Theoretical developments and application to flexural phonons in graphene.
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Physical Review B, 96(7), 75448. https://doi.org/10.1103/PhysRevB.96.075448
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----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D
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Check: negative core charge= -0.000002
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Reading collected, re-writing distributed wavefunctions in ./
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Dynamical matrices for ( 2, 2, 1) uniform grid of q-points
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( 2 q-points):
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N xq(1) xq(2) xq(3)
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1 0.000000000 0.000000000 0.000000000
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2 0.000000000 -0.577350269 0.000000000
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Saving dvscf to file. Distribute only q points, not irreducible represetations.
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Calculation of q = 0.0000000 0.0000000 0.0000000
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---
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bravais-lattice index = 4
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lattice parameter (alat) = 6.0202 a.u.
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unit-cell volume = 1008.3196 (a.u.)^3
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number of atoms/cell = 3
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number of atomic types = 2
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kinetic-energy cut-off = 25.0000 Ry
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charge density cut-off = 100.0000 Ry
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convergence threshold = 1.0E-16
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beta = 0.7000
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number of iterations used = 4
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Exchange-correlation= PBE
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( 1 4 3 4 0 0 0)
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celldm(1)= 6.02019 celldm(2)= 0.00000 celldm(3)= 5.33626
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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 alat)
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a(1) = ( 1.0000 0.0000 0.0000 )
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a(2) = ( -0.5000 0.8660 0.0000 )
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a(3) = ( 0.0000 0.0000 5.3363 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.0000 0.5774 -0.0000 )
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b(2) = ( 0.0000 1.1547 0.0000 )
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b(3) = ( 0.0000 -0.0000 0.1874 )
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Atoms inside the unit cell:
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Cartesian axes
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site n. atom mass positions (alat units)
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1 Mo 95.9620 tau( 1) = ( 0.00000 0.57735 0.00000 )
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2 S 32.0650 tau( 2) = ( 0.50000 0.28868 -0.49064 )
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3 S 32.0650 tau( 3) = ( 0.50000 0.28868 0.49064 )
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Computing dynamical matrix for
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q = ( 0.0000000 0.0000000 0.0000000 )
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13 Sym.Ops. (with q -> -q+G )
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G cutoff = 91.8038 ( 17131 G-vectors) FFT grid: ( 20, 20,108)
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number of k points= 2
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PseudoPot. # 1 for Mo read from file:
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../../pseudo/Mo-PBE.upf
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MD5 check sum: 7ca7a9feba7bf08d88d14bc7fbf60c1e
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Pseudo is Norm-conserving + core correction, Zval = 14.0
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Generated using ONCVPSP code by D. R. Hamann
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Using radial grid of 1640 points, 6 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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l(5) = 2
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l(6) = 2
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PseudoPot. # 2 for S read from file:
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../../pseudo/S-PBE.upf
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MD5 check sum: b72b6a9ca752e39de1a6cc592280dae2
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Pseudo is Norm-conserving + core correction, Zval = 6.0
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Generated using ONCVPSP code by D. R. Hamann
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Using radial grid of 1148 points, 6 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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l(5) = 2
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l(6) = 2
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Mode symmetry, D_3h (-62m) point group:
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Electric field:
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Dielectric constant
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Born effective charges in two ways
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Atomic displacements:
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There are 6 irreducible representations
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Representation 1 1 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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Representation 4 1 modes - To be done
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Representation 5 1 modes - To be done
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Representation 6 2 modes - To be done
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Alpha used in Ewald sum = 0.9000
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PHONON : 1.25s CPU 1.27s WALL
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Electric Fields Calculation
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iter # 1 total cpu time : 5.7 secs av.it.: 8.7
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.721E-03
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iter # 2 total cpu time : 6.9 secs av.it.: 9.5
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thresh= 8.198E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.846E-01
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iter # 3 total cpu time : 7.7 secs av.it.: 5.2
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.306E-04
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iter # 4 total cpu time : 9.1 secs av.it.: 9.5
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thresh= 1.143E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.322E-05
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iter # 5 total cpu time : 10.3 secs av.it.: 8.7
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thresh= 4.819E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.303E-08
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iter # 6 total cpu time : 11.9 secs av.it.: 12.2
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thresh= 1.141E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.305E-10
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iter # 7 total cpu time : 13.7 secs av.it.: 13.5
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thresh= 1.142E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.175E-10
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iter # 8 total cpu time : 15.2 secs av.it.: 11.7
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thresh= 1.084E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.208E-14
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iter # 9 total cpu time : 16.9 secs av.it.: 13.0
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thresh= 2.492E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.237E-15
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iter # 10 total cpu time : 18.8 secs av.it.: 14.2
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thresh= 3.517E-09 alpha_mix = 0.700 |ddv_scf|^2 = 9.419E-16
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iter # 11 total cpu time : 20.4 secs av.it.: 12.5
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thresh= 3.069E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.901E-16
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iter # 12 total cpu time : 22.0 secs av.it.: 12.0
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thresh= 1.379E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.355E-18
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End of electric fields calculation
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Dielectric constant in cartesian axis
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( 7.025508219 0.000000000 0.000000000 )
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( 0.000000000 7.025508219 0.000000000 )
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( 0.000000000 0.000000000 1.303136279 )
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Effective charges (d Force / dE) in cartesian axis without acoustic sum rule applied (asr)
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atom 1 Mo Mean Z*: -1.85382
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Ex ( -2.73079 -0.00000 0.00000 )
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Ey ( 0.00000 -2.73079 0.00000 )
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Ez ( 0.00000 0.00000 -0.09989 )
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atom 2 S Mean Z*: 0.10927
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Ex ( 0.11248 -0.00000 0.00000 )
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Ey ( 0.00000 0.11248 -0.00000 )
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Ez ( 0.00000 -0.00000 0.10287 )
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atom 3 S Mean Z*: 0.10927
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Ex ( 0.11248 0.00000 0.00000 )
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Ey ( 0.00000 0.11248 0.00000 )
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Ez ( 0.00000 0.00000 0.10287 )
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Effective charges Sum: Mean: -1.63528
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-2.50583 0.00000 0.00000
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-0.00000 -2.50583 -0.00000
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0.00000 -0.00000 0.10584
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Effective charges (d Force / dE) in cartesian axis with asr applied:
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atom 1 Mo Mean Z*: -1.30873
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E*x ( -1.89551 -0.00000 0.00000 )
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E*y ( -0.00000 -1.89551 0.00000 )
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E*z ( 0.00000 0.00000 -0.13517 )
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atom 2 S Mean Z*: 0.65437
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E*x ( 0.94776 0.00000 -0.00000 )
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E*y ( -0.00000 0.94776 -0.00000 )
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E*z ( -0.00000 -0.00000 0.06759 )
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atom 3 S Mean Z*: 0.65437
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E*x ( 0.94776 0.00000 -0.00000 )
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E*y ( 0.00000 0.94776 0.00000 )
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E*z ( -0.00000 0.00000 0.06759 )
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Representation # 1 mode # 1
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Self-consistent Calculation
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iter # 1 total cpu time : 22.9 secs av.it.: 7.5
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.987E-04
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iter # 2 total cpu time : 23.4 secs av.it.: 11.0
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thresh= 1.997E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.299E-03
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iter # 3 total cpu time : 23.9 secs av.it.: 9.5
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thresh= 5.743E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.584E-05
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iter # 4 total cpu time : 24.3 secs av.it.: 10.5
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thresh= 7.473E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.084E-07
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iter # 5 total cpu time : 24.8 secs av.it.: 10.5
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thresh= 7.800E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.076E-09
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iter # 6 total cpu time : 25.4 secs av.it.: 12.0
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thresh= 5.547E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.528E-10
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iter # 7 total cpu time : 25.8 secs av.it.: 10.5
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thresh= 1.590E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.114E-12
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iter # 8 total cpu time : 26.4 secs av.it.: 13.0
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thresh= 1.055E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.744E-13
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iter # 9 total cpu time : 26.9 secs av.it.: 11.0
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thresh= 6.119E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.072E-16
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iter # 10 total cpu time : 27.4 secs av.it.: 12.5
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thresh= 2.252E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.729E-18
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End of self-consistent calculation
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Convergence has been achieved
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Representation # 2 modes # 2 3
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Self-consistent Calculation
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iter # 1 total cpu time : 28.2 secs av.it.: 7.2
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.442E-08
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iter # 2 total cpu time : 29.4 secs av.it.: 14.2
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thresh= 2.538E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.038E-09
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iter # 3 total cpu time : 30.7 secs av.it.: 14.2
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thresh= 7.098E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.089E-10
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iter # 4 total cpu time : 31.9 secs av.it.: 14.8
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thresh= 1.043E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.250E-12
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iter # 5 total cpu time : 33.2 secs av.it.: 14.8
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thresh= 1.500E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.814E-14
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iter # 6 total cpu time : 34.4 secs av.it.: 14.8
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thresh= 1.678E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.974E-16
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iter # 7 total cpu time : 35.6 secs av.it.: 14.2
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thresh= 2.230E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.302E-17
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End of self-consistent calculation
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Convergence has been achieved
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Representation # 3 modes # 4 5
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Self-consistent Calculation
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iter # 1 total cpu time : 36.5 secs av.it.: 8.2
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.439E-06
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iter # 2 total cpu time : 37.8 secs av.it.: 14.2
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thresh= 1.200E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.246E-07
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iter # 3 total cpu time : 39.0 secs av.it.: 14.2
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thresh= 3.529E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.475E-09
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iter # 4 total cpu time : 40.2 secs av.it.: 14.0
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thresh= 4.975E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.066E-11
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iter # 5 total cpu time : 41.4 secs av.it.: 14.2
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thresh= 7.788E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.764E-13
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iter # 6 total cpu time : 42.7 secs av.it.: 15.2
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thresh= 6.902E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.233E-16
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iter # 7 total cpu time : 43.9 secs av.it.: 14.5
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thresh= 2.869E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.356E-17
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End of self-consistent calculation
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Convergence has been achieved
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Representation # 4 mode # 6
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Self-consistent Calculation
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iter # 1 total cpu time : 44.5 secs av.it.: 9.5
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.077E-02
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iter # 2 total cpu time : 44.9 secs av.it.: 11.0
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.582E-01
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iter # 3 total cpu time : 45.4 secs av.it.: 11.0
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.546E-04
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iter # 4 total cpu time : 45.9 secs av.it.: 10.5
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thresh= 1.244E-03 alpha_mix = 0.700 |ddv_scf|^2 = 9.255E-05
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iter # 5 total cpu time : 46.4 secs av.it.: 9.5
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thresh= 9.620E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.100E-07
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iter # 6 total cpu time : 46.8 secs av.it.: 10.0
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thresh= 7.141E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.867E-08
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iter # 7 total cpu time : 47.3 secs av.it.: 9.5
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thresh= 2.206E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.983E-10
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iter # 8 total cpu time : 47.7 secs av.it.: 9.5
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thresh= 1.408E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.148E-12
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iter # 9 total cpu time : 48.2 secs av.it.: 10.0
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thresh= 1.465E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.871E-15
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iter # 10 total cpu time : 48.7 secs av.it.: 11.5
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thresh= 5.358E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.056E-17
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End of self-consistent calculation
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Convergence has been achieved
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Representation # 5 mode # 7
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Self-consistent Calculation
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iter # 1 total cpu time : 49.1 secs av.it.: 8.0
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.706E-03
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iter # 2 total cpu time : 49.6 secs av.it.: 10.0
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thresh= 5.202E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.084E-01
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iter # 3 total cpu time : 50.0 secs av.it.: 10.0
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.998E-04
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iter # 4 total cpu time : 50.5 secs av.it.: 9.5
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thresh= 1.414E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.928E-05
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iter # 5 total cpu time : 50.9 secs av.it.: 9.5
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thresh= 5.411E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.584E-09
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iter # 6 total cpu time : 51.4 secs av.it.: 11.5
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thresh= 5.083E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.176E-11
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iter # 7 total cpu time : 51.9 secs av.it.: 11.5
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thresh= 5.636E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.698E-11
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iter # 8 total cpu time : 52.4 secs av.it.: 9.0
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thresh= 8.774E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.467E-12
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iter # 9 total cpu time : 52.8 secs av.it.: 9.5
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thresh= 2.733E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.151E-15
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iter # 10 total cpu time : 53.3 secs av.it.: 11.5
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thresh= 3.393E-09 alpha_mix = 0.700 |ddv_scf|^2 = 9.680E-18
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End of self-consistent calculation
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Convergence has been achieved
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Representation # 6 modes # 8 9
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Self-consistent Calculation
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iter # 1 total cpu time : 54.1 secs av.it.: 7.2
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.209E-08
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iter # 2 total cpu time : 55.3 secs av.it.: 14.2
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thresh= 2.282E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.097E-09
|
|
|
|
iter # 3 total cpu time : 56.4 secs av.it.: 14.0
|
|
thresh= 5.565E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.934E-11
|
|
|
|
iter # 4 total cpu time : 57.6 secs av.it.: 13.8
|
|
thresh= 9.452E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.199E-13
|
|
|
|
iter # 5 total cpu time : 58.9 secs av.it.: 14.8
|
|
thresh= 3.462E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.770E-15
|
|
|
|
iter # 6 total cpu time : 60.1 secs av.it.: 14.2
|
|
thresh= 6.906E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.318E-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
|
|
|
|
Dielectric constant in cartesian axis
|
|
|
|
( 7.025508219 0.000000000 0.000000000 )
|
|
( 0.000000000 7.025508219 0.000000000 )
|
|
( 0.000000000 0.000000000 1.303136279 )
|
|
|
|
Effective charges (d Force / dE) in cartesian axis without acoustic sum rule applied (asr)
|
|
|
|
atom 1 Mo Mean Z*: -1.85382
|
|
Ex ( -2.73079 -0.00000 0.00000 )
|
|
Ey ( 0.00000 -2.73079 0.00000 )
|
|
Ez ( 0.00000 0.00000 -0.09989 )
|
|
atom 2 S Mean Z*: 0.10927
|
|
Ex ( 0.11248 -0.00000 0.00000 )
|
|
Ey ( 0.00000 0.11248 -0.00000 )
|
|
Ez ( 0.00000 -0.00000 0.10287 )
|
|
atom 3 S Mean Z*: 0.10927
|
|
Ex ( 0.11248 0.00000 0.00000 )
|
|
Ey ( 0.00000 0.11248 0.00000 )
|
|
Ez ( 0.00000 0.00000 0.10287 )
|
|
|
|
Effective charges Sum: Mean: -1.63528
|
|
-2.50583 0.00000 0.00000
|
|
-0.00000 -2.50583 -0.00000
|
|
0.00000 -0.00000 0.10584
|
|
|
|
Effective charges (d Force / dE) in cartesian axis with asr applied:
|
|
atom 1 Mo Mean Z*: -1.30873
|
|
E*x ( -1.89551 -0.00000 0.00000 )
|
|
E*y ( -0.00000 -1.89551 0.00000 )
|
|
E*z ( 0.00000 0.00000 -0.13517 )
|
|
atom 2 S Mean Z*: 0.65437
|
|
E*x ( 0.94776 0.00000 -0.00000 )
|
|
E*y ( -0.00000 0.94776 -0.00000 )
|
|
E*z ( -0.00000 -0.00000 0.06759 )
|
|
atom 3 S Mean Z*: 0.65437
|
|
E*x ( 0.94776 0.00000 -0.00000 )
|
|
E*y ( 0.00000 0.94776 0.00000 )
|
|
E*z ( -0.00000 0.00000 0.06759 )
|
|
|
|
Effective charges (d P / du) in cartesian axis
|
|
|
|
atom 1 Mo
|
|
Px ( -2.73075 0.00000 0.00000 )
|
|
Py ( 0.00000 -2.73075 0.00000 )
|
|
Pz ( -0.00000 -0.00000 -0.09988 )
|
|
atom 2 S
|
|
Px ( 0.11245 0.00000 0.00000 )
|
|
Py ( 0.00000 0.11245 0.00000 )
|
|
Pz ( 0.00000 -0.00000 0.10287 )
|
|
atom 3 S
|
|
Px ( 0.11245 0.00000 0.00000 )
|
|
Py ( 0.00000 0.11245 0.00000 )
|
|
Pz ( 0.00000 0.00000 0.10287 )
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 0.000000000 0.000000000 0.000000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = -0.279141 [THz] = -9.311155 [cm-1]
|
|
freq ( 2) = -0.037547 [THz] = -1.252441 [cm-1]
|
|
freq ( 3) = -0.037547 [THz] = -1.252441 [cm-1]
|
|
freq ( 4) = 8.999561 [THz] = 300.193041 [cm-1]
|
|
freq ( 5) = 8.999561 [THz] = 300.193041 [cm-1]
|
|
freq ( 6) = 12.452540 [THz] = 415.372038 [cm-1]
|
|
freq ( 7) = 14.066283 [THz] = 469.200711 [cm-1]
|
|
freq ( 8) = 14.066283 [THz] = 469.200711 [cm-1]
|
|
freq ( 9) = 15.730715 [THz] = 524.720184 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, D_3h (-62m) point group:
|
|
|
|
freq ( 1- 1) = -9.3 [cm-1] --> A''2 I
|
|
freq ( 2- 3) = -1.3 [cm-1] --> E' I+R
|
|
freq ( 4- 5) = 300.2 [cm-1] --> E'' R
|
|
freq ( 6- 6) = 415.4 [cm-1] --> A'_1 R
|
|
freq ( 7- 8) = 469.2 [cm-1] --> E' I+R
|
|
freq ( 9- 9) = 524.7 [cm-1] --> A''2 I
|
|
|
|
Calculation of q = 0.0000000 -0.5773503 0.0000000
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 253 253 91 17131 17131 4005
|
|
|
|
Using Slab Decomposition
|
|
|
|
|
|
Title:
|
|
---
|
|
|
|
|
|
bravais-lattice index = 4
|
|
lattice parameter (alat) = 6.0202 a.u.
|
|
unit-cell volume = 1008.3196 (a.u.)^3
|
|
number of atoms/cell = 3
|
|
number of atomic types = 2
|
|
number of electrons = 26.00
|
|
number of Kohn-Sham states= 13
|
|
kinetic-energy cutoff = 25.0000 Ry
|
|
charge density cutoff = 100.0000 Ry
|
|
Exchange-correlation= PBE
|
|
( 1 4 3 4 0 0 0)
|
|
|
|
celldm(1)= 6.020190 celldm(2)= 0.000000 celldm(3)= 5.336260
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( 1.000000 0.000000 0.000000 )
|
|
a(2) = ( -0.500000 0.866025 0.000000 )
|
|
a(3) = ( 0.000000 0.000000 5.336260 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( 1.000000 0.577350 -0.000000 )
|
|
b(2) = ( 0.000000 1.154701 0.000000 )
|
|
b(3) = ( 0.000000 -0.000000 0.187397 )
|
|
|
|
|
|
PseudoPot. # 1 for Mo read from file:
|
|
../../pseudo/Mo-PBE.upf
|
|
MD5 check sum: 7ca7a9feba7bf08d88d14bc7fbf60c1e
|
|
Pseudo is Norm-conserving + core correction, Zval = 14.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 1640 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
|
|
PseudoPot. # 2 for S read from file:
|
|
../../pseudo/S-PBE.upf
|
|
MD5 check sum: b72b6a9ca752e39de1a6cc592280dae2
|
|
Pseudo is Norm-conserving + core correction, Zval = 6.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 1148 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
|
|
atomic species valence mass pseudopotential
|
|
Mo 14.00 95.96200 Mo( 1.00)
|
|
S 6.00 32.06500 S ( 1.00)
|
|
|
|
12 Sym. Ops. (no inversion) found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Mo tau( 1) = ( 0.0000000 0.5773503 0.0000000 )
|
|
2 S tau( 2) = ( 0.5000000 0.2886751 -0.4906383 )
|
|
3 S tau( 3) = ( 0.5000000 0.2886751 0.4906383 )
|
|
|
|
number of k points= 6
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.5000000
|
|
k( 2) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.5000000
|
|
k( 4) = ( 0.0000000 -1.1547005 0.0000000), wk = 0.0000000
|
|
k( 5) = ( 0.5000000 0.2886751 0.0000000), wk = 1.0000000
|
|
k( 6) = ( 0.5000000 -0.2886751 0.0000000), wk = 0.0000000
|
|
|
|
Dense grid: 17131 G-vectors FFT dimensions: ( 20, 20, 108)
|
|
|
|
Estimated max dynamical RAM per process > 13.25 MB
|
|
----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D
|
|
The code is running with the 2D cutoff
|
|
Please refer to:
|
|
Sohier, T., Calandra, M., & Mauri, F. (2017),
|
|
Density functional perturbation theory for gated two-dimensional heterostructures:
|
|
Theoretical developments and application to flexural phonons in graphene.
|
|
Physical Review B, 96(7), 75448. https://doi.org/10.1103/PhysRevB.96.075448
|
|
----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D
|
|
|
|
Check: negative core charge= -0.000002
|
|
|
|
The potential is recalculated from file :
|
|
./_ph0/mos2.q_2/mos2.save/charge-density
|
|
|
|
Starting wfcs are 18 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 3.85E-11, avg # of iterations = 20.0
|
|
|
|
total cpu time spent up to now is 2.1 secs
|
|
|
|
End of band structure calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 2127 PWs) bands (ev):
|
|
|
|
-65.8773 -41.9579 -41.9579 -41.8806 -20.3171 -19.0894 -11.8671 -9.1524
|
|
-9.1524 -8.0429 -7.9058 -7.9058 -6.2749
|
|
|
|
k = 0.0000-0.5774 0.0000 ( 2140 PWs) bands (ev):
|
|
|
|
-65.8346 -42.3221 -42.0417 -41.8096 -18.5488 -18.3667 -12.0846 -11.1477
|
|
-10.4489 -9.5691 -8.1591 -7.3856 -7.0492
|
|
|
|
k = 0.0000-0.5774 0.0000 ( 2140 PWs) bands (ev):
|
|
|
|
-65.8346 -42.3221 -42.0417 -41.8096 -18.5488 -18.3667 -12.0846 -11.1477
|
|
-10.4489 -9.5691 -8.1591 -7.3856 -7.0492
|
|
|
|
k = 0.0000-1.1547 0.0000 ( 2127 PWs) bands (ev):
|
|
|
|
-65.8773 -41.9579 -41.9579 -41.8806 -20.3171 -19.0894 -11.8671 -9.1524
|
|
-9.1524 -8.0429 -7.9058 -7.9058 -6.2749
|
|
|
|
k = 0.5000 0.2887 0.0000 ( 2140 PWs) bands (ev):
|
|
|
|
-65.8346 -42.3221 -42.0417 -41.8096 -18.5488 -18.3667 -12.0846 -11.1477
|
|
-10.4489 -9.5691 -8.1591 -7.3856 -7.0492
|
|
|
|
k = 0.5000-0.2887 0.0000 ( 2140 PWs) bands (ev):
|
|
|
|
-65.8346 -42.3221 -42.0417 -41.8096 -18.5488 -18.3667 -12.0846 -11.1477
|
|
-10.4489 -9.5691 -8.1591 -7.3856 -7.0492
|
|
|
|
highest occupied level (ev): -6.2749
|
|
|
|
Writing config to output data dir ./_ph0/mos2.q_2/mos2.save/
|
|
|
|
---
|
|
|
|
bravais-lattice index = 4
|
|
lattice parameter (alat) = 6.0202 a.u.
|
|
unit-cell volume = 1008.3196 (a.u.)^3
|
|
number of atoms/cell = 3
|
|
number of atomic types = 2
|
|
kinetic-energy cut-off = 25.0000 Ry
|
|
charge density cut-off = 100.0000 Ry
|
|
convergence threshold = 1.0E-16
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation= PBE
|
|
( 1 4 3 4 0 0 0)
|
|
|
|
|
|
celldm(1)= 6.02019 celldm(2)= 0.00000 celldm(3)= 5.33626
|
|
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( 1.0000 0.0000 0.0000 )
|
|
a(2) = ( -0.5000 0.8660 0.0000 )
|
|
a(3) = ( 0.0000 0.0000 5.3363 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( 1.0000 0.5774 -0.0000 )
|
|
b(2) = ( 0.0000 1.1547 0.0000 )
|
|
b(3) = ( 0.0000 -0.0000 0.1874 )
|
|
|
|
|
|
Atoms inside the unit cell:
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom mass positions (alat units)
|
|
1 Mo 95.9620 tau( 1) = ( 0.00000 0.57735 0.00000 )
|
|
2 S 32.0650 tau( 2) = ( 0.50000 0.28868 -0.49064 )
|
|
3 S 32.0650 tau( 3) = ( 0.50000 0.28868 0.49064 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( 0.0000000 -0.5773503 0.0000000 )
|
|
|
|
5 Sym.Ops. (with q -> -q+G )
|
|
|
|
|
|
G cutoff = 91.8038 ( 17131 G-vectors) FFT grid: ( 20, 20,108)
|
|
number of k points= 6
|
|
|
|
PseudoPot. # 1 for Mo read from file:
|
|
../../pseudo/Mo-PBE.upf
|
|
MD5 check sum: 7ca7a9feba7bf08d88d14bc7fbf60c1e
|
|
Pseudo is Norm-conserving + core correction, Zval = 14.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 1640 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
|
|
PseudoPot. # 2 for S read from file:
|
|
../../pseudo/S-PBE.upf
|
|
MD5 check sum: b72b6a9ca752e39de1a6cc592280dae2
|
|
Pseudo is Norm-conserving + core correction, Zval = 6.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 1148 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
|
|
Mode symmetry, C_2v (mm2) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 9 irreducible representations
|
|
|
|
Representation 1 1 modes - To be done
|
|
|
|
Representation 2 1 modes - To be done
|
|
|
|
Representation 3 1 modes - To be done
|
|
|
|
Representation 4 1 modes - To be done
|
|
|
|
Representation 5 1 modes - To be done
|
|
|
|
Representation 6 1 modes - To be done
|
|
|
|
Representation 7 1 modes - To be done
|
|
|
|
Representation 8 1 modes - To be done
|
|
|
|
Representation 9 1 modes - To be done
|
|
|
|
|
|
|
|
Alpha used in Ewald sum = 0.9000
|
|
PHONON : 1m 3.00s CPU 1m 3.42s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 64.1 secs av.it.: 9.0
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.199E-05
|
|
|
|
iter # 2 total cpu time : 65.0 secs av.it.: 14.3
|
|
thresh= 5.656E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.084E-04
|
|
|
|
iter # 3 total cpu time : 65.8 secs av.it.: 12.3
|
|
thresh= 2.467E-03 alpha_mix = 0.700 |ddv_scf|^2 = 4.216E-06
|
|
|
|
iter # 4 total cpu time : 66.6 secs av.it.: 13.0
|
|
thresh= 2.053E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.702E-08
|
|
|
|
iter # 5 total cpu time : 67.5 secs av.it.: 13.3
|
|
thresh= 1.924E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.862E-09
|
|
|
|
iter # 6 total cpu time : 68.3 secs av.it.: 13.3
|
|
thresh= 8.284E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.817E-10
|
|
|
|
iter # 7 total cpu time : 69.2 secs av.it.: 14.0
|
|
thresh= 2.195E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.097E-11
|
|
|
|
iter # 8 total cpu time : 70.1 secs av.it.: 14.0
|
|
thresh= 4.580E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.562E-13
|
|
|
|
iter # 9 total cpu time : 71.0 secs av.it.: 15.0
|
|
thresh= 5.968E-08 alpha_mix = 0.700 |ddv_scf|^2 = 9.477E-14
|
|
|
|
iter # 10 total cpu time : 72.0 secs av.it.: 14.3
|
|
thresh= 3.079E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.529E-13
|
|
|
|
iter # 11 total cpu time : 72.8 secs av.it.: 12.7
|
|
thresh= 7.436E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.214E-15
|
|
|
|
iter # 12 total cpu time : 73.7 secs av.it.: 13.7
|
|
thresh= 8.493E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.289E-15
|
|
|
|
iter # 13 total cpu time : 74.5 secs av.it.: 13.3
|
|
thresh= 4.785E-09 alpha_mix = 0.700 |ddv_scf|^2 = 7.000E-17
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 mode # 2
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 75.2 secs av.it.: 9.3
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.782E-05
|
|
|
|
iter # 2 total cpu time : 76.1 secs av.it.: 14.3
|
|
thresh= 4.221E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.194E-04
|
|
|
|
iter # 3 total cpu time : 77.0 secs av.it.: 12.3
|
|
thresh= 1.481E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.377E-05
|
|
|
|
iter # 4 total cpu time : 77.8 secs av.it.: 12.7
|
|
thresh= 3.711E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.074E-07
|
|
|
|
iter # 5 total cpu time : 78.7 secs av.it.: 13.3
|
|
thresh= 4.554E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.045E-08
|
|
|
|
iter # 6 total cpu time : 79.5 secs av.it.: 13.7
|
|
thresh= 1.022E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.348E-10
|
|
|
|
iter # 7 total cpu time : 80.4 secs av.it.: 13.7
|
|
thresh= 1.830E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.501E-11
|
|
|
|
iter # 8 total cpu time : 81.3 secs av.it.: 13.7
|
|
thresh= 5.001E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.375E-13
|
|
|
|
iter # 9 total cpu time : 82.2 secs av.it.: 14.7
|
|
thresh= 8.588E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.573E-14
|
|
|
|
iter # 10 total cpu time : 83.2 secs av.it.: 14.0
|
|
thresh= 2.928E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.698E-14
|
|
|
|
iter # 11 total cpu time : 84.0 secs av.it.: 13.7
|
|
thresh= 1.923E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.978E-15
|
|
|
|
iter # 12 total cpu time : 84.9 secs av.it.: 13.7
|
|
thresh= 7.056E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.496E-16
|
|
|
|
iter # 13 total cpu time : 85.8 secs av.it.: 14.0
|
|
thresh= 1.223E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.101E-17
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 3 mode # 3
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 86.6 secs av.it.: 10.7
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.307E-04
|
|
|
|
iter # 2 total cpu time : 87.5 secs av.it.: 14.3
|
|
thresh= 1.143E-03 alpha_mix = 0.700 |ddv_scf|^2 = 4.064E-04
|
|
|
|
iter # 3 total cpu time : 88.3 secs av.it.: 13.0
|
|
thresh= 2.016E-03 alpha_mix = 0.700 |ddv_scf|^2 = 7.119E-05
|
|
|
|
iter # 4 total cpu time : 89.2 secs av.it.: 12.3
|
|
thresh= 8.437E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.648E-06
|
|
|
|
iter # 5 total cpu time : 90.0 secs av.it.: 13.7
|
|
thresh= 1.284E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.551E-07
|
|
|
|
iter # 6 total cpu time : 90.9 secs av.it.: 13.7
|
|
thresh= 3.939E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.633E-08
|
|
|
|
iter # 7 total cpu time : 91.8 secs av.it.: 13.7
|
|
thresh= 1.623E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.285E-09
|
|
|
|
iter # 8 total cpu time : 92.7 secs av.it.: 13.7
|
|
thresh= 6.546E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.421E-10
|
|
|
|
iter # 9 total cpu time : 93.6 secs av.it.: 14.0
|
|
thresh= 1.192E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.166E-11
|
|
|
|
iter # 10 total cpu time : 94.5 secs av.it.: 14.3
|
|
thresh= 4.654E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.068E-12
|
|
|
|
iter # 11 total cpu time : 95.4 secs av.it.: 14.3
|
|
thresh= 1.752E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.179E-13
|
|
|
|
iter # 12 total cpu time : 96.3 secs av.it.: 14.0
|
|
thresh= 5.638E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.345E-14
|
|
|
|
iter # 13 total cpu time : 97.2 secs av.it.: 13.7
|
|
thresh= 2.312E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.147E-14
|
|
|
|
iter # 14 total cpu time : 98.0 secs av.it.: 12.7
|
|
thresh= 1.774E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.897E-16
|
|
|
|
iter # 15 total cpu time : 98.9 secs av.it.: 14.7
|
|
thresh= 1.702E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.437E-16
|
|
|
|
iter # 16 total cpu time : 99.8 secs av.it.: 14.0
|
|
thresh= 1.854E-09 alpha_mix = 0.700 |ddv_scf|^2 = 9.424E-17
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 4 mode # 4
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 100.4 secs av.it.: 7.3
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.170E-07
|
|
|
|
iter # 2 total cpu time : 101.3 secs av.it.: 13.0
|
|
thresh= 6.457E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.355E-08
|
|
|
|
iter # 3 total cpu time : 102.1 secs av.it.: 13.0
|
|
thresh= 2.087E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.343E-10
|
|
|
|
iter # 4 total cpu time : 102.9 secs av.it.: 13.3
|
|
thresh= 2.311E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.247E-13
|
|
|
|
iter # 5 total cpu time : 103.8 secs av.it.: 13.7
|
|
thresh= 9.616E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.382E-14
|
|
|
|
iter # 6 total cpu time : 104.7 secs av.it.: 13.7
|
|
thresh= 1.839E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.937E-16
|
|
|
|
iter # 7 total cpu time : 105.6 secs av.it.: 13.7
|
|
thresh= 1.714E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.075E-18
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 5 mode # 5
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 106.2 secs av.it.: 7.7
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.887E-07
|
|
|
|
iter # 2 total cpu time : 107.0 secs av.it.: 13.7
|
|
thresh= 7.673E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.076E-07
|
|
|
|
iter # 3 total cpu time : 107.9 secs av.it.: 13.7
|
|
thresh= 3.280E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.747E-10
|
|
|
|
iter # 4 total cpu time : 108.8 secs av.it.: 13.3
|
|
thresh= 2.783E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.228E-11
|
|
|
|
iter # 5 total cpu time : 109.7 secs av.it.: 14.0
|
|
thresh= 4.720E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.486E-13
|
|
|
|
iter # 6 total cpu time : 110.6 secs av.it.: 14.3
|
|
thresh= 4.986E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.996E-15
|
|
|
|
iter # 7 total cpu time : 111.4 secs av.it.: 13.7
|
|
thresh= 6.322E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.286E-16
|
|
|
|
iter # 8 total cpu time : 112.3 secs av.it.: 14.3
|
|
thresh= 1.134E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.450E-18
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 6 mode # 6
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 113.0 secs av.it.: 9.0
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.364E-06
|
|
|
|
iter # 2 total cpu time : 113.9 secs av.it.: 13.3
|
|
thresh= 3.060E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.669E-06
|
|
|
|
iter # 3 total cpu time : 114.7 secs av.it.: 13.0
|
|
thresh= 1.292E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.788E-08
|
|
|
|
iter # 4 total cpu time : 115.6 secs av.it.: 13.3
|
|
thresh= 1.670E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.085E-09
|
|
|
|
iter # 5 total cpu time : 116.5 secs av.it.: 14.0
|
|
thresh= 3.294E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.467E-12
|
|
|
|
iter # 6 total cpu time : 117.4 secs av.it.: 14.3
|
|
thresh= 1.571E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.425E-15
|
|
|
|
iter # 7 total cpu time : 118.3 secs av.it.: 14.0
|
|
thresh= 9.708E-09 alpha_mix = 0.700 |ddv_scf|^2 = 4.779E-16
|
|
|
|
iter # 8 total cpu time : 119.2 secs av.it.: 14.3
|
|
thresh= 2.186E-09 alpha_mix = 0.700 |ddv_scf|^2 = 6.295E-18
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 7 mode # 7
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 119.8 secs av.it.: 8.3
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.221E-06
|
|
|
|
iter # 2 total cpu time : 120.7 secs av.it.: 14.3
|
|
thresh= 1.105E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.359E-07
|
|
|
|
iter # 3 total cpu time : 121.6 secs av.it.: 13.7
|
|
thresh= 7.974E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.825E-08
|
|
|
|
iter # 4 total cpu time : 122.5 secs av.it.: 13.3
|
|
thresh= 1.681E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.199E-09
|
|
|
|
iter # 5 total cpu time : 123.4 secs av.it.: 13.3
|
|
thresh= 4.689E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.220E-10
|
|
|
|
iter # 6 total cpu time : 124.2 secs av.it.: 13.7
|
|
thresh= 1.490E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.377E-12
|
|
|
|
iter # 7 total cpu time : 125.1 secs av.it.: 14.0
|
|
thresh= 1.173E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.784E-14
|
|
|
|
iter # 8 total cpu time : 126.0 secs av.it.: 14.0
|
|
thresh= 3.128E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.816E-15
|
|
|
|
iter # 9 total cpu time : 127.0 secs av.it.: 14.3
|
|
thresh= 6.940E-09 alpha_mix = 0.700 |ddv_scf|^2 = 6.705E-17
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 8 mode # 8
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 127.7 secs av.it.: 10.0
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.672E-05
|
|
|
|
iter # 2 total cpu time : 128.6 secs av.it.: 14.3
|
|
thresh= 5.169E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.360E-05
|
|
|
|
iter # 3 total cpu time : 129.5 secs av.it.: 13.3
|
|
thresh= 4.858E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.400E-07
|
|
|
|
iter # 4 total cpu time : 130.3 secs av.it.: 13.7
|
|
thresh= 6.634E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.518E-07
|
|
|
|
iter # 5 total cpu time : 131.2 secs av.it.: 13.7
|
|
thresh= 3.896E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.965E-09
|
|
|
|
iter # 6 total cpu time : 132.1 secs av.it.: 13.7
|
|
thresh= 7.046E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.376E-12
|
|
|
|
iter # 7 total cpu time : 133.0 secs av.it.: 15.0
|
|
thresh= 2.894E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.115E-13
|
|
|
|
iter # 8 total cpu time : 134.0 secs av.it.: 14.7
|
|
thresh= 7.152E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.072E-14
|
|
|
|
iter # 9 total cpu time : 134.9 secs av.it.: 14.7
|
|
thresh= 2.252E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.767E-14
|
|
|
|
iter # 10 total cpu time : 135.8 secs av.it.: 14.3
|
|
thresh= 1.329E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.822E-15
|
|
|
|
iter # 11 total cpu time : 136.7 secs av.it.: 13.7
|
|
thresh= 5.313E-09 alpha_mix = 0.700 |ddv_scf|^2 = 4.707E-17
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 9 mode # 9
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 137.4 secs av.it.: 8.7
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.821E-06
|
|
|
|
iter # 2 total cpu time : 138.3 secs av.it.: 14.0
|
|
thresh= 2.413E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.443E-06
|
|
|
|
iter # 3 total cpu time : 139.1 secs av.it.: 13.0
|
|
thresh= 2.108E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.704E-09
|
|
|
|
iter # 4 total cpu time : 140.0 secs av.it.: 13.7
|
|
thresh= 8.188E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.173E-09
|
|
|
|
iter # 5 total cpu time : 140.8 secs av.it.: 13.0
|
|
thresh= 4.662E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.381E-11
|
|
|
|
iter # 6 total cpu time : 141.7 secs av.it.: 14.0
|
|
thresh= 7.336E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.613E-12
|
|
|
|
iter # 7 total cpu time : 142.6 secs av.it.: 14.0
|
|
thresh= 1.270E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.089E-13
|
|
|
|
iter # 8 total cpu time : 143.5 secs av.it.: 13.7
|
|
thresh= 3.300E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.410E-15
|
|
|
|
iter # 9 total cpu time : 144.4 secs av.it.: 14.3
|
|
thresh= 4.910E-09 alpha_mix = 0.700 |ddv_scf|^2 = 9.706E-17
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
Number of q in the star = 3
|
|
List of q in the star:
|
|
1 0.000000000 -0.577350269 0.000000000
|
|
2 0.500000000 0.288675135 0.000000000
|
|
3 -0.500000000 0.288675135 0.000000000
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 0.000000000 -0.577350269 0.000000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 2.815783 [THz] = 93.924410 [cm-1]
|
|
freq ( 2) = 3.893545 [THz] = 129.874685 [cm-1]
|
|
freq ( 3) = 5.285870 [THz] = 176.317641 [cm-1]
|
|
freq ( 4) = 9.193802 [THz] = 306.672223 [cm-1]
|
|
freq ( 5) = 9.789676 [THz] = 326.548458 [cm-1]
|
|
freq ( 6) = 9.860442 [THz] = 328.908956 [cm-1]
|
|
freq ( 7) = 11.937978 [THz] = 398.208079 [cm-1]
|
|
freq ( 8) = 12.457582 [THz] = 415.540210 [cm-1]
|
|
freq ( 9) = 12.606877 [THz] = 420.520158 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, C_2v (mm2) point group:
|
|
|
|
freq ( 1- 1) = 93.9 [cm-1] --> B_2 D_4 S_4
|
|
freq ( 2- 2) = 129.9 [cm-1] --> B_1 D_3 S_3
|
|
freq ( 3- 3) = 176.3 [cm-1] --> A_1 D_1 S_1
|
|
freq ( 4- 4) = 306.7 [cm-1] --> A_2 D_2 S_2
|
|
freq ( 5- 5) = 326.5 [cm-1] --> B_2 D_4 S_4
|
|
freq ( 6- 6) = 328.9 [cm-1] --> A_1 D_1 S_1
|
|
freq ( 7- 7) = 398.2 [cm-1] --> B_1 D_3 S_3
|
|
freq ( 8- 8) = 415.5 [cm-1] --> A_1 D_1 S_1
|
|
freq ( 9- 9) = 420.5 [cm-1] --> B_2 D_4 S_4
|
|
|
|
init_run : 0.10s CPU 0.11s WALL ( 1 calls)
|
|
electrons : 2.01s CPU 2.02s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
potinit : 0.02s CPU 0.02s WALL ( 1 calls)
|
|
hinit0 : 0.08s CPU 0.08s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 2.01s CPU 2.02s WALL ( 1 calls)
|
|
v_of_rho : 0.03s CPU 0.03s WALL ( 2 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.26s CPU 0.30s WALL ( 520 calls)
|
|
init_us_2:cp : 0.26s CPU 0.30s WALL ( 520 calls)
|
|
cegterg : 1.86s CPU 1.86s WALL ( 10 calls)
|
|
|
|
Called by *egterg:
|
|
cdiaghg : 0.06s CPU 0.06s WALL ( 126 calls)
|
|
h_psi : 97.91s CPU 98.09s WALL ( 9778 calls)
|
|
g_psi : 0.01s CPU 0.01s WALL ( 120 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 14.85s CPU 14.88s WALL ( 9778 calls)
|
|
vloc_psi : 66.17s CPU 66.31s WALL ( 9778 calls)
|
|
add_vuspsi : 16.68s CPU 16.69s WALL ( 9778 calls)
|
|
|
|
General routines
|
|
calbec : 29.96s CPU 30.00s WALL ( 19656 calls)
|
|
fft : 1.75s CPU 1.78s WALL ( 2914 calls)
|
|
ffts : 0.11s CPU 0.12s WALL ( 198 calls)
|
|
fftw : 69.01s CPU 69.31s WALL ( 201236 calls)
|
|
davcio : 0.32s CPU 0.43s WALL ( 3809 calls)
|
|
|
|
Parallel routines
|
|
|
|
PHONON : 2m23.64s CPU 2m24.46s WALL
|
|
|
|
INITIALIZATION:
|
|
phq_setup : 0.07s CPU 0.08s WALL ( 2 calls)
|
|
phq_init : 2.04s CPU 2.05s WALL ( 2 calls)
|
|
|
|
phq_init : 2.04s CPU 2.05s WALL ( 2 calls)
|
|
set_drhoc : 1.37s CPU 1.37s WALL ( 6 calls)
|
|
init_vloc : 0.03s CPU 0.03s WALL ( 2 calls)
|
|
init_us_1 : 0.03s CPU 0.03s WALL ( 2 calls)
|
|
init_us_2 : 0.26s CPU 0.30s WALL ( 520 calls)
|
|
|
|
DYNAMICAL MATRIX:
|
|
dynmat0 : 1.10s CPU 1.11s WALL ( 2 calls)
|
|
dynmat_us : 0.13s CPU 0.13s WALL ( 2 calls)
|
|
d2ionq : 0.02s CPU 0.02s WALL ( 2 calls)
|
|
dynmatcc : 0.95s CPU 0.95s WALL ( 2 calls)
|
|
phqscf : 118.14s CPU 118.74s WALL ( 2 calls)
|
|
dynmatrix : 0.00s CPU 0.00s WALL ( 2 calls)
|
|
|
|
phqscf : 118.14s CPU 118.74s WALL ( 2 calls)
|
|
solve_linter : 117.52s CPU 118.11s WALL ( 15 calls)
|
|
sth_kernel : 130.01s CPU 130.45s WALL ( 156 calls)
|
|
h_prec : 0.05s CPU 0.06s WALL ( 412 calls)
|
|
apply_dpot_b : 4.40s CPU 4.55s WALL ( 443 calls)
|
|
ortho : 0.59s CPU 0.60s WALL ( 500 calls)
|
|
cgsolve : 122.59s CPU 122.78s WALL ( 500 calls)
|
|
incdrhoscf : 5.17s CPU 5.22s WALL ( 494 calls)
|
|
0.00s GPU ( 494 calls)
|
|
dv_of_drho : 1.80s CPU 1.82s WALL ( 200 calls)
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|
mix_pot : 0.36s CPU 0.55s WALL ( 156 calls)
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|
drhodv : 0.60s CPU 0.60s WALL ( 15 calls)
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|
psymdvscf : 1.27s CPU 1.27s WALL ( 144 calls)
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|
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|
dvqpsi_us : 1.17s CPU 1.20s WALL ( 63 calls)
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|
0.00s GPU ( 63 calls)
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|
dvqpsi_us_on : 0.33s CPU 0.33s WALL ( 63 calls)
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|
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|
add_vuspsi : 16.68s CPU 16.69s WALL ( 9778 calls)
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|
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|
|
|
General routines
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|
calbec : 29.96s CPU 30.00s WALL ( 19656 calls)
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|
fft : 1.75s CPU 1.78s WALL ( 2914 calls)
|
|
ffts : 0.11s CPU 0.12s WALL ( 198 calls)
|
|
fftw : 69.01s CPU 69.31s WALL ( 201236 calls)
|
|
davcio : 0.32s CPU 0.43s WALL ( 3809 calls)
|
|
write_rec : 0.07s CPU 0.12s WALL ( 171 calls)
|
|
|
|
Additional routines
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|
ch_psi : 119.74s CPU 119.92s WALL ( 9642 calls)
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|
last : 22.77s CPU 22.79s WALL ( 9642 calls)
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|
Hesh : 0.23s CPU 0.23s WALL ( 9642 calls)
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|
ch_psi_all_k : 22.53s CPU 22.55s WALL ( 9642 calls)
|
|
0.00s GPU ( 9642 calls)
|
|
ch_psi_calbe : 14.60s CPU 14.61s WALL ( 9642 calls)
|
|
0.00s GPU ( 9642 calls)
|
|
h_psi_bgrp : 97.91s CPU 98.09s WALL ( 9778 calls)
|
|
h_psi : 97.91s CPU 98.09s WALL ( 9778 calls)
|
|
h_psi:pot : 97.72s CPU 97.90s WALL ( 9778 calls)
|
|
h_psi:calbec : 14.85s CPU 14.88s WALL ( 9778 calls)
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|
s_psi_bgrp : 0.29s CPU 0.30s WALL ( 19784 calls)
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|
|
|
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|
PHONON : 2m23.64s CPU 2m24.46s WALL
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|
|
|
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This run was terminated on: 15:47: 0 15Apr2023
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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