mirror of https://gitlab.com/QEF/q-e.git
1849 lines
66 KiB
Plaintext
1849 lines
66 KiB
Plaintext
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Program PHONON v.6.5Max starts on 27Nov2019 at 14:57:25
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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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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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Reading xml data from directory:
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./si.save/
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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 859 859 253 16889 16889 2741
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Reading collected, re-writing distributed wavefunctions
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Dynamical matrices for ( 3, 3, 3) uniform grid of q-points
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( 4 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 -0.333333333 0.333333333 -0.333333333
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3 0.000000000 0.666666667 0.000000000
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4 0.666666667 -0.000000000 0.666666667
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Calculation of q = 0.0000000 0.0000000 0.0000000
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--
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bravais-lattice index = 2
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lattice parameter (alat) = 10.2620 a.u.
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unit-cell volume = 270.1693 (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 = 60.0000 Ry
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charge density cut-off = 240.0000 Ry
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convergence threshold = 1.0E-13
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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)= 10.26200 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 alat)
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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/alat)
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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 (alat units)
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1 Si 28.0855 tau( 1) = ( 0.00000 0.00000 0.00000 )
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2 Si 28.0855 tau( 2) = ( 0.25000 0.25000 0.25000 )
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Computing dynamical matrix for
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q = ( 0.0000000 0.0000000 0.0000000 )
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49 Sym.Ops. (with q -> -q+G )
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G cutoff = 640.1998 ( 16889 G-vectors) FFT grid: ( 36, 36, 36)
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number of k points= 16
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PseudoPot. # 1 for Si read from file:
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../../pseudo/Si_r.upf
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MD5 check sum: c84abb4b0aac9c93a8e9f74896432a0a
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Pseudo is Norm-conserving + core correction, Zval = 4.0
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Generated using ONCVPSP code by D. R. Hamann
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Using radial grid of 1528 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, O_h (m-3m) 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 2 irreducible representations
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Representation 1 3 modes -T_2g G_25' G_5+ To be done
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Representation 2 3 modes -T_1u G_15 G_4- To be done
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Alpha used in Ewald sum = 2.5000
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PHONON : 1.50s CPU 1.53s WALL
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Electric Fields Calculation
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iter # 1 total cpu time : 7.5 secs av.it.: 6.4
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.392E-07
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iter # 2 total cpu time : 10.3 secs av.it.: 10.8
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thresh= 3.731E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.909E-09
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iter # 3 total cpu time : 13.1 secs av.it.: 10.6
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thresh= 9.439E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.502E-10
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iter # 4 total cpu time : 15.8 secs av.it.: 10.4
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thresh= 2.346E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.683E-12
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iter # 5 total cpu time : 18.6 secs av.it.: 10.9
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thresh= 1.919E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.220E-15
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End of electric fields calculation
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Dielectric constant in cartesian axis
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( 16.255560607 0.000000000 0.000000000 )
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( 0.000000000 16.255560607 -0.000000000 )
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( 0.000000000 -0.000000000 16.255560607 )
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Effective charges (d Force / dE) in cartesian axis
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atom 1 Si
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Ex ( -0.30909 0.00000 0.00000 )
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Ey ( 0.00000 -0.30909 -0.00000 )
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Ez ( 0.00000 -0.00000 -0.30909 )
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atom 2 Si
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Ex ( -0.30909 0.00000 0.00000 )
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Ey ( 0.00000 -0.30909 0.00000 )
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Ez ( 0.00000 0.00000 -0.30909 )
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Representation # 1 modes # 1 2 3
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Self-consistent Calculation
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iter # 1 total cpu time : 22.0 secs av.it.: 5.8
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.126E-08
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iter # 2 total cpu time : 24.8 secs av.it.: 10.9
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thresh= 1.458E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.676E-10
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iter # 3 total cpu time : 27.7 secs av.it.: 10.8
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thresh= 2.162E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.063E-11
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iter # 4 total cpu time : 30.5 secs av.it.: 10.8
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thresh= 4.542E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.386E-14
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End of self-consistent calculation
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Convergence has been achieved
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Representation # 2 modes # 4 5 6
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Self-consistent Calculation
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iter # 1 total cpu time : 32.6 secs av.it.: 5.8
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.442E-08
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iter # 2 total cpu time : 35.5 secs av.it.: 11.2
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thresh= 1.201E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.512E-10
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iter # 3 total cpu time : 38.4 secs av.it.: 11.2
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thresh= 2.348E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.847E-11
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iter # 4 total cpu time : 41.3 secs av.it.: 11.2
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thresh= 5.335E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.656E-14
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End of self-consistent calculation
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Convergence has been achieved
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Number of q in the star = 1
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List of q in the star:
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1 0.000000000 0.000000000 0.000000000
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Dielectric constant in cartesian axis
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( 16.255560607 0.000000000 0.000000000 )
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( 0.000000000 16.255560607 -0.000000000 )
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( 0.000000000 -0.000000000 16.255560607 )
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Effective charges (d Force / dE) in cartesian axis
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atom 1 Si
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Ex ( -0.30909 0.00000 0.00000 )
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Ey ( 0.00000 -0.30909 -0.00000 )
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Ez ( 0.00000 -0.00000 -0.30909 )
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atom 2 Si
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Ex ( -0.30909 0.00000 0.00000 )
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Ey ( 0.00000 -0.30909 0.00000 )
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Ez ( 0.00000 0.00000 -0.30909 )
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Effective charges (d P / du) in cartesian axis
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atom 1 Si
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Px ( -0.30764 0.00000 0.00000 )
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Py ( 0.00000 -0.30764 0.00000 )
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Pz ( 0.00000 0.00000 -0.30764 )
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atom 2 Si
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Px ( -0.30764 0.00000 0.00000 )
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Py ( 0.00000 -0.30764 0.00000 )
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Pz ( 0.00000 0.00000 -0.30764 )
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Diagonalizing the dynamical matrix
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q = ( 0.000000000 0.000000000 0.000000000 )
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**************************************************************************
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freq ( 1) = -0.229663 [THz] = -7.660743 [cm-1]
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freq ( 2) = -0.229663 [THz] = -7.660743 [cm-1]
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freq ( 3) = -0.229663 [THz] = -7.660743 [cm-1]
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freq ( 4) = 15.450468 [THz] = 515.372148 [cm-1]
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freq ( 5) = 15.450468 [THz] = 515.372148 [cm-1]
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freq ( 6) = 15.450468 [THz] = 515.372148 [cm-1]
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**************************************************************************
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Mode symmetry, O_h (m-3m) point group:
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freq ( 1 - 3) = -7.7 [cm-1] --> T_1u G_15 G_4- I
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freq ( 4 - 6) = 515.4 [cm-1] --> T_2g G_25' G_5+ R
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Calculation of q = -0.3333333 0.3333333 -0.3333333
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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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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 859 859 283 16889 16889 3143
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Title:
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--
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bravais-lattice index = 2
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lattice parameter (alat) = 10.2620 a.u.
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unit-cell volume = 270.1693 (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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number of electrons = 8.00
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number of Kohn-Sham states= 4
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kinetic-energy cutoff = 60.0000 Ry
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charge density cutoff = 240.0000 Ry
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Exchange-correlation= PBE
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( 1 4 3 4 0 0 0)
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celldm(1)= 10.262000 celldm(2)= 0.000000 celldm(3)= 0.000000
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celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( -0.500000 0.000000 0.500000 )
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a(2) = ( 0.000000 0.500000 0.500000 )
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a(3) = ( -0.500000 0.500000 0.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( -1.000000 -1.000000 1.000000 )
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b(2) = ( 1.000000 1.000000 1.000000 )
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b(3) = ( -1.000000 1.000000 -1.000000 )
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PseudoPot. # 1 for Si read from file:
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../../pseudo/Si_r.upf
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MD5 check sum: c84abb4b0aac9c93a8e9f74896432a0a
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Pseudo is Norm-conserving + core correction, Zval = 4.0
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Generated using ONCVPSP code by D. R. Hamann
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Using radial grid of 1528 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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atomic species valence mass pseudopotential
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Si 4.00 28.08550 Si( 1.00)
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48 Sym. Ops., with inversion, found
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Cartesian axes
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site n. atom positions (alat units)
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1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
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number of k points= 112
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Number of k-points >= 100: set verbosity='high' to print them.
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Dense grid: 16889 G-vectors FFT dimensions: ( 36, 36, 36)
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Estimated max dynamical RAM per process > 9.91 MB
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The potential is recalculated from file :
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./_ph0/si.q_2/si.save/charge-density
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Starting wfcs are 8 atomic wfcs
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Band Structure Calculation
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Davidson diagonalization with overlap
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ethr = 1.25E-10, avg # of iterations = 12.3
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total cpu time spent up to now is 7.2 secs
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End of band structure calculation
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Number of k-points >= 100: set verbosity='high' to print the bands.
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highest occupied level (ev): 6.2400
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Writing output data file ./_ph0/si.q_2/si.save/
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--
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bravais-lattice index = 2
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lattice parameter (alat) = 10.2620 a.u.
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unit-cell volume = 270.1693 (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 = 60.0000 Ry
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charge density cut-off = 240.0000 Ry
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convergence threshold = 1.0E-13
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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)= 10.26200 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 alat)
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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/alat)
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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 (alat units)
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1 Si 28.0855 tau( 1) = ( 0.00000 0.00000 0.00000 )
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2 Si 28.0855 tau( 2) = ( 0.25000 0.25000 0.25000 )
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Computing dynamical matrix for
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q = ( -0.3333333 0.3333333 -0.3333333 )
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6 Sym.Ops. (no q -> -q+G )
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G cutoff = 640.1998 ( 16889 G-vectors) FFT grid: ( 36, 36, 36)
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number of k points= 112
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PseudoPot. # 1 for Si read from file:
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../../pseudo/Si_r.upf
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MD5 check sum: c84abb4b0aac9c93a8e9f74896432a0a
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Pseudo is Norm-conserving + core correction, Zval = 4.0
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Generated using ONCVPSP code by D. R. Hamann
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Using radial grid of 1528 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, C_3v (3m) point group:
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Atomic displacements:
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There are 4 irreducible representations
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Representation 1 1 modes -A_1 L_1 To be done
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Representation 2 1 modes -A_1 L_1 To be done
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Representation 3 2 modes -E L_3 To be done
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Representation 4 2 modes -E L_3 To be done
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Alpha used in Ewald sum = 2.5000
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PHONON : 49.74s CPU 50.23s WALL
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Representation # 1 mode # 1
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Self-consistent Calculation
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iter # 1 total cpu time : 52.5 secs av.it.: 6.5
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.264E-04
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iter # 2 total cpu time : 55.5 secs av.it.: 9.4
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thresh= 1.124E-03 alpha_mix = 0.700 |ddv_scf|^2 = 9.683E-04
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iter # 3 total cpu time : 58.0 secs av.it.: 8.0
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thresh= 3.112E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.802E-07
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iter # 4 total cpu time : 61.0 secs av.it.: 9.6
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thresh= 4.245E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.659E-09
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iter # 5 total cpu time : 64.0 secs av.it.: 9.7
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thresh= 6.049E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.856E-11
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iter # 6 total cpu time : 67.1 secs av.it.: 10.3
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thresh= 6.210E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.096E-12
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iter # 7 total cpu time : 70.1 secs av.it.: 9.9
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thresh= 2.469E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.135E-11
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iter # 8 total cpu time : 72.8 secs av.it.: 8.5
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thresh= 3.369E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.326E-13
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iter # 9 total cpu time : 75.7 secs av.it.: 9.2
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thresh= 7.954E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.702E-13
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iter # 10 total cpu time : 78.5 secs av.it.: 8.7
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thresh= 7.551E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.213E-15
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End of self-consistent calculation
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Convergence has been achieved
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Representation # 2 mode # 2
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Self-consistent Calculation
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iter # 1 total cpu time : 81.0 secs av.it.: 6.5
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.264E-04
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iter # 2 total cpu time : 83.9 secs av.it.: 9.4
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thresh= 1.124E-03 alpha_mix = 0.700 |ddv_scf|^2 = 9.683E-04
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iter # 3 total cpu time : 86.5 secs av.it.: 8.0
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thresh= 3.112E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.802E-07
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iter # 4 total cpu time : 89.5 secs av.it.: 9.6
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|
thresh= 4.246E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.655E-09
|
|
|
|
iter # 5 total cpu time : 92.5 secs av.it.: 9.6
|
|
thresh= 6.046E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.804E-11
|
|
|
|
iter # 6 total cpu time : 95.6 secs av.it.: 10.3
|
|
thresh= 6.168E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.282E-12
|
|
|
|
iter # 7 total cpu time : 98.7 secs av.it.: 10.1
|
|
thresh= 2.069E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.204E-12
|
|
|
|
iter # 8 total cpu time : 101.5 secs av.it.: 8.6
|
|
thresh= 2.281E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.215E-13
|
|
|
|
iter # 9 total cpu time : 104.4 secs av.it.: 9.1
|
|
thresh= 7.884E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.346E-13
|
|
|
|
iter # 10 total cpu time : 107.1 secs av.it.: 8.6
|
|
thresh= 7.311E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.547E-15
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 3 modes # 3 4
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 111.6 secs av.it.: 6.1
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.023E-08
|
|
|
|
iter # 2 total cpu time : 118.3 secs av.it.: 11.2
|
|
thresh= 2.650E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.762E-09
|
|
|
|
iter # 3 total cpu time : 124.9 secs av.it.: 11.0
|
|
thresh= 6.901E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.066E-11
|
|
|
|
iter # 4 total cpu time : 131.6 secs av.it.: 11.2
|
|
thresh= 8.981E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.093E-13
|
|
|
|
iter # 5 total cpu time : 138.3 secs av.it.: 11.2
|
|
thresh= 8.422E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.178E-14
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 4 modes # 5 6
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 142.9 secs av.it.: 6.1
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.021E-08
|
|
|
|
iter # 2 total cpu time : 149.5 secs av.it.: 11.1
|
|
thresh= 2.650E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.756E-09
|
|
|
|
iter # 3 total cpu time : 156.1 secs av.it.: 10.9
|
|
thresh= 6.897E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.069E-11
|
|
|
|
iter # 4 total cpu time : 162.7 secs av.it.: 11.1
|
|
thresh= 8.983E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.114E-13
|
|
|
|
iter # 5 total cpu time : 169.4 secs av.it.: 11.2
|
|
thresh= 8.435E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.188E-14
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
Number of q in the star = 8
|
|
List of q in the star:
|
|
1 -0.333333333 0.333333333 -0.333333333
|
|
2 0.333333333 0.333333333 -0.333333333
|
|
3 0.333333333 0.333333333 0.333333333
|
|
4 -0.333333333 0.333333333 0.333333333
|
|
5 0.333333333 -0.333333333 0.333333333
|
|
6 -0.333333333 -0.333333333 -0.333333333
|
|
7 0.333333333 -0.333333333 -0.333333333
|
|
8 -0.333333333 -0.333333333 0.333333333
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( -0.333333333 0.333333333 -0.333333333 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 3.073002 [THz] = 102.504299 [cm-1]
|
|
freq ( 2) = 3.073002 [THz] = 102.504299 [cm-1]
|
|
freq ( 3) = 8.783001 [THz] = 292.969383 [cm-1]
|
|
freq ( 4) = 13.904495 [THz] = 463.804045 [cm-1]
|
|
freq ( 5) = 14.776056 [THz] = 492.876181 [cm-1]
|
|
freq ( 6) = 14.776056 [THz] = 492.876181 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, C_3v (3m) point group:
|
|
|
|
freq ( 1 - 2) = 102.5 [cm-1] --> E L_3
|
|
freq ( 3 - 3) = 293.0 [cm-1] --> A_1 L_1
|
|
freq ( 4 - 4) = 463.8 [cm-1] --> A_1 L_1
|
|
freq ( 5 - 6) = 492.9 [cm-1] --> E L_3
|
|
|
|
Calculation of q = 0.0000000 0.6666667 0.0000000
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 859 859 283 16889 16889 3119
|
|
|
|
|
|
Title:
|
|
--
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 10.2620 a.u.
|
|
unit-cell volume = 270.1693 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
number of electrons = 8.00
|
|
number of Kohn-Sham states= 4
|
|
kinetic-energy cutoff = 60.0000 Ry
|
|
charge density cutoff = 240.0000 Ry
|
|
Exchange-correlation= PBE
|
|
( 1 4 3 4 0 0 0)
|
|
|
|
celldm(1)= 10.262000 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 alat)
|
|
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/alat)
|
|
b(1) = ( -1.000000 -1.000000 1.000000 )
|
|
b(2) = ( 1.000000 1.000000 1.000000 )
|
|
b(3) = ( -1.000000 1.000000 -1.000000 )
|
|
|
|
|
|
PseudoPot. # 1 for Si read from file:
|
|
../../pseudo/Si_r.upf
|
|
MD5 check sum: c84abb4b0aac9c93a8e9f74896432a0a
|
|
Pseudo is Norm-conserving + core correction, Zval = 4.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 1528 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
|
|
Si 4.00 28.08550 Si( 1.00)
|
|
|
|
48 Sym. Ops., with inversion, found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
|
|
|
|
number of k points= 96
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593
|
|
k( 2) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0000000
|
|
k( 3) = ( -0.1666667 0.1666667 -0.1666667), wk = 0.0370370
|
|
k( 4) = ( -0.1666667 0.8333333 -0.1666667), wk = 0.0000000
|
|
k( 5) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0370370
|
|
k( 6) = ( -0.3333333 1.0000000 -0.3333333), wk = 0.0000000
|
|
k( 7) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0370370
|
|
k( 8) = ( 0.5000000 0.1666667 0.5000000), wk = 0.0000000
|
|
k( 9) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0092593
|
|
k( 10) = ( 0.0000000 1.0000000 0.0000000), wk = 0.0000000
|
|
k( 11) = ( -0.1666667 0.5000000 -0.1666667), wk = 0.0370370
|
|
k( 12) = ( -0.1666667 1.1666667 -0.1666667), wk = 0.0000000
|
|
k( 13) = ( 0.6666667 -0.3333333 0.6666667), wk = 0.0370370
|
|
k( 14) = ( 0.6666667 0.3333333 0.6666667), wk = 0.0000000
|
|
k( 15) = ( 0.5000000 -0.1666667 0.5000000), wk = 0.0370370
|
|
k( 16) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000
|
|
k( 17) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0370370
|
|
k( 18) = ( 0.3333333 0.6666667 0.3333333), wk = 0.0000000
|
|
k( 19) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0092593
|
|
k( 20) = ( 0.0000000 1.3333333 0.0000000), wk = 0.0000000
|
|
k( 21) = ( 0.8333333 -0.1666667 0.8333333), wk = 0.0370370
|
|
k( 22) = ( 0.8333333 0.5000000 0.8333333), wk = 0.0000000
|
|
k( 23) = ( 0.6666667 -0.0000000 0.6666667), wk = 0.0370370
|
|
k( 24) = ( 0.6666667 0.6666667 0.6666667), wk = 0.0000000
|
|
k( 25) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0092593
|
|
k( 26) = ( 0.0000000 -0.3333333 0.0000000), wk = 0.0000000
|
|
k( 27) = ( 0.6666667 -0.3333333 1.0000000), wk = 0.0370370
|
|
k( 28) = ( 0.6666667 0.3333333 1.0000000), wk = 0.0000000
|
|
k( 29) = ( 0.5000000 -0.1666667 0.8333333), wk = 0.0740741
|
|
k( 30) = ( 0.5000000 0.5000000 0.8333333), wk = 0.0000000
|
|
k( 31) = ( -0.3333333 -1.0000000 0.0000000), wk = 0.0370370
|
|
k( 32) = ( -0.3333333 -0.3333333 0.0000000), wk = 0.0000000
|
|
k( 33) = ( 0.1666667 -0.1666667 0.1666667), wk = 0.0370370
|
|
k( 34) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0000000
|
|
k( 35) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0370370
|
|
k( 36) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0000000
|
|
k( 37) = ( -0.3333333 0.0000000 0.0000000), wk = 0.0370370
|
|
k( 38) = ( -0.3333333 0.6666667 0.0000000), wk = 0.0000000
|
|
k( 39) = ( 0.0000000 -0.3333333 0.0000000), wk = 0.0092593
|
|
k( 40) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0000000
|
|
k( 41) = ( -0.5000000 0.1666667 -0.1666667), wk = 0.0740741
|
|
k( 42) = ( -0.5000000 0.8333333 -0.1666667), wk = 0.0000000
|
|
k( 43) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0370370
|
|
k( 44) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0000000
|
|
k( 45) = ( 0.1666667 -0.1666667 0.5000000), wk = 0.0740741
|
|
k( 46) = ( 0.1666667 0.5000000 0.5000000), wk = 0.0000000
|
|
k( 47) = ( 0.3333333 -0.6666667 0.6666667), wk = 0.0740741
|
|
k( 48) = ( 0.3333333 0.0000000 0.6666667), wk = 0.0000000
|
|
k( 49) = ( -0.6666667 0.3333333 -0.6666667), wk = 0.0370370
|
|
k( 50) = ( -0.6666667 1.0000000 -0.6666667), wk = 0.0000000
|
|
k( 51) = ( -0.6666667 0.6666667 -0.3333333), wk = 0.0740741
|
|
k( 52) = ( -0.6666667 1.3333333 -0.3333333), wk = 0.0000000
|
|
k( 53) = ( 0.1666667 -0.5000000 0.5000000), wk = 0.0740741
|
|
k( 54) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0000000
|
|
k( 55) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0370370
|
|
k( 56) = ( -0.5000000 0.8333333 -0.5000000), wk = 0.0000000
|
|
k( 57) = ( -0.5000000 0.5000000 -0.1666667), wk = 0.0740741
|
|
k( 58) = ( -0.5000000 1.1666667 -0.1666667), wk = 0.0000000
|
|
k( 59) = ( 0.0000000 -0.3333333 0.3333333), wk = 0.0370370
|
|
k( 60) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0000000
|
|
k( 61) = ( -0.3333333 0.3333333 0.0000000), wk = 0.0370370
|
|
k( 62) = ( -0.3333333 1.0000000 0.0000000), wk = 0.0000000
|
|
k( 63) = ( -0.6666667 0.0000000 0.0000000), wk = 0.0370370
|
|
k( 64) = ( -0.6666667 0.6666667 0.0000000), wk = 0.0000000
|
|
k( 65) = ( 0.0000000 -0.6666667 0.0000000), wk = 0.0092593
|
|
k( 66) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000
|
|
k( 67) = ( 0.1666667 -0.8333333 0.8333333), wk = 0.0740741
|
|
k( 68) = ( 0.1666667 -0.1666667 0.8333333), wk = 0.0000000
|
|
k( 69) = ( -0.8333333 0.1666667 -0.8333333), wk = 0.0370370
|
|
k( 70) = ( -0.8333333 0.8333333 -0.8333333), wk = 0.0000000
|
|
k( 71) = ( -0.8333333 0.8333333 -0.1666667), wk = 0.0740741
|
|
k( 72) = ( -0.8333333 1.5000000 -0.1666667), wk = 0.0000000
|
|
k( 73) = ( 0.0000000 -0.6666667 0.6666667), wk = 0.0370370
|
|
k( 74) = ( 0.0000000 -0.0000000 0.6666667), wk = 0.0000000
|
|
k( 75) = ( -0.6666667 0.6666667 0.0000000), wk = 0.0370370
|
|
k( 76) = ( -0.6666667 1.3333333 0.0000000), wk = 0.0000000
|
|
k( 77) = ( 1.0000000 0.0000000 0.0000000), wk = 0.0185185
|
|
k( 78) = ( 1.0000000 0.6666667 0.0000000), wk = 0.0000000
|
|
k( 79) = ( 0.3333333 -1.0000000 0.6666667), wk = 0.0740741
|
|
k( 80) = ( 0.3333333 -0.3333333 0.6666667), wk = 0.0000000
|
|
k( 81) = ( -1.0000000 0.3333333 -0.6666667), wk = 0.0370370
|
|
k( 82) = ( -1.0000000 1.0000000 -0.6666667), wk = 0.0000000
|
|
k( 83) = ( 1.0000000 0.6666667 -0.3333333), wk = 0.0370370
|
|
k( 84) = ( 1.0000000 1.3333333 -0.3333333), wk = 0.0000000
|
|
k( 85) = ( -1.0000000 -0.6666667 -0.3333333), wk = 0.0370370
|
|
k( 86) = ( -1.0000000 0.0000000 -0.3333333), wk = 0.0000000
|
|
k( 87) = ( 0.1666667 -0.8333333 0.5000000), wk = 0.0740741
|
|
k( 88) = ( 0.1666667 -0.1666667 0.5000000), wk = 0.0000000
|
|
k( 89) = ( 0.8333333 0.5000000 -0.1666667), wk = 0.0740741
|
|
k( 90) = ( 0.8333333 1.1666667 -0.1666667), wk = 0.0000000
|
|
k( 91) = ( 1.0000000 0.0000000 -0.3333333), wk = 0.0370370
|
|
k( 92) = ( 1.0000000 0.6666667 -0.3333333), wk = 0.0000000
|
|
k( 93) = ( 0.0000000 -0.3333333 -1.0000000), wk = 0.0185185
|
|
k( 94) = ( 0.0000000 0.3333333 -1.0000000), wk = 0.0000000
|
|
k( 95) = ( 0.0000000 0.3333333 -1.0000000), wk = 0.0185185
|
|
k( 96) = ( 0.0000000 1.0000000 -1.0000000), wk = 0.0000000
|
|
|
|
Dense grid: 16889 G-vectors FFT dimensions: ( 36, 36, 36)
|
|
|
|
Estimated max dynamical RAM per process > 9.92 MB
|
|
|
|
The potential is recalculated from file :
|
|
./_ph0/si.q_3/si.save/charge-density
|
|
|
|
Starting wfcs are 8 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 12.2
|
|
|
|
total cpu time spent up to now is 13.4 secs
|
|
|
|
End of band structure calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 2109 PWs) bands (ev):
|
|
|
|
-5.7266 6.2400 6.2400 6.2400
|
|
|
|
k = 0.0000 0.6667 0.0000 ( 2108 PWs) bands (ev):
|
|
|
|
-3.8228 1.2229 3.8178 3.8178
|
|
|
|
k =-0.1667 0.1667-0.1667 ( 2112 PWs) bands (ev):
|
|
|
|
-5.3655 3.8541 5.7878 5.7878
|
|
|
|
k =-0.1667 0.8333-0.1667 ( 2126 PWs) bands (ev):
|
|
|
|
-2.6591 -0.3317 2.6030 3.6812
|
|
|
|
k =-0.3333 0.3333-0.3333 ( 2114 PWs) bands (ev):
|
|
|
|
-4.3501 0.8997 5.2366 5.2366
|
|
|
|
k =-0.3333 1.0000-0.3333 ( 2121 PWs) bands (ev):
|
|
|
|
-2.4631 -0.5367 1.8221 4.1239
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 2120 PWs) bands (ev):
|
|
|
|
-3.3957 -0.7359 5.0381 5.0381
|
|
|
|
k = 0.5000 0.1667 0.5000 ( 2122 PWs) bands (ev):
|
|
|
|
-3.6212 0.2275 3.1875 4.9393
|
|
|
|
k = 0.0000 0.3333 0.0000 ( 2105 PWs) bands (ev):
|
|
|
|
-5.2426 4.1970 5.0437 5.0437
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 2100 PWs) bands (ev):
|
|
|
|
-1.5830 -1.5830 3.3828 3.3828
|
|
|
|
k =-0.1667 0.5000-0.1667 ( 2106 PWs) bands (ev):
|
|
|
|
-4.4275 1.7978 4.2427 4.4899
|
|
|
|
k =-0.1667 1.1667-0.1667 ( 2126 PWs) bands (ev):
|
|
|
|
-2.6591 -0.3317 2.6030 3.6812
|
|
|
|
k = 0.6667-0.3333 0.6667 ( 2120 PWs) bands (ev):
|
|
|
|
-3.2363 -0.3718 3.4582 4.4597
|
|
|
|
k = 0.6667 0.3333 0.6667 ( 2120 PWs) bands (ev):
|
|
|
|
-3.2363 -0.3718 3.4582 4.4597
|
|
|
|
k = 0.5000-0.1667 0.5000 ( 2122 PWs) bands (ev):
|
|
|
|
-3.6212 0.2275 3.1875 4.9393
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 2120 PWs) bands (ev):
|
|
|
|
-3.3957 -0.7359 5.0381 5.0381
|
|
|
|
k = 0.3333 0.0000 0.3333 ( 2109 PWs) bands (ev):
|
|
|
|
-4.7774 2.5170 3.8229 5.6731
|
|
|
|
k = 0.3333 0.6667 0.3333 ( 2120 PWs) bands (ev):
|
|
|
|
-3.2363 -0.3718 3.4582 4.4597
|
|
|
|
k = 0.0000 0.6667 0.0000 ( 2108 PWs) bands (ev):
|
|
|
|
-3.8228 1.2229 3.8178 3.8178
|
|
|
|
k = 0.0000 1.3333 0.0000 ( 2108 PWs) bands (ev):
|
|
|
|
-3.8228 1.2229 3.8178 3.8178
|
|
|
|
k = 0.8333-0.1667 0.8333 ( 2126 PWs) bands (ev):
|
|
|
|
-2.6591 -0.3317 2.6030 3.6812
|
|
|
|
k = 0.8333 0.5000 0.8333 ( 2106 PWs) bands (ev):
|
|
|
|
-4.4275 1.7978 4.2427 4.4899
|
|
|
|
k = 0.6667-0.0000 0.6667 ( 2121 PWs) bands (ev):
|
|
|
|
-2.4631 -0.5367 1.8221 4.1239
|
|
|
|
k = 0.6667 0.6667 0.6667 ( 2114 PWs) bands (ev):
|
|
|
|
-4.3501 0.8997 5.2366 5.2366
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 2100 PWs) bands (ev):
|
|
|
|
-1.5830 -1.5830 3.3828 3.3828
|
|
|
|
k = 0.0000-0.3333 0.0000 ( 2105 PWs) bands (ev):
|
|
|
|
-5.2426 4.1970 5.0437 5.0437
|
|
|
|
k = 0.6667-0.3333 1.0000 ( 2113 PWs) bands (ev):
|
|
|
|
-3.4377 0.5899 2.6655 3.9408
|
|
|
|
k = 0.6667 0.3333 1.0000 ( 2113 PWs) bands (ev):
|
|
|
|
-3.4377 0.5899 2.6655 3.9408
|
|
|
|
k = 0.5000-0.1667 0.8333 ( 2122 PWs) bands (ev):
|
|
|
|
-2.4530 -0.6096 2.2253 3.4738
|
|
|
|
k = 0.5000 0.5000 0.8333 ( 2122 PWs) bands (ev):
|
|
|
|
-3.6212 0.2275 3.1875 4.9393
|
|
|
|
k =-0.3333-1.0000 0.0000 ( 2138 PWs) bands (ev):
|
|
|
|
-1.4632 -1.4632 2.5902 2.5902
|
|
|
|
k =-0.3333-0.3333 0.0000 ( 2109 PWs) bands (ev):
|
|
|
|
-4.7774 2.5170 3.8229 5.6731
|
|
|
|
k = 0.1667-0.1667 0.1667 ( 2112 PWs) bands (ev):
|
|
|
|
-5.3655 3.8541 5.7878 5.7878
|
|
|
|
k = 0.1667 0.5000 0.1667 ( 2106 PWs) bands (ev):
|
|
|
|
-4.4275 1.7978 4.2427 4.4899
|
|
|
|
k = 0.3333-0.3333 0.3333 ( 2114 PWs) bands (ev):
|
|
|
|
-4.3501 0.8997 5.2366 5.2366
|
|
|
|
k = 0.3333 0.3333 0.3333 ( 2114 PWs) bands (ev):
|
|
|
|
-4.3501 0.8997 5.2366 5.2366
|
|
|
|
k =-0.3333 0.0000 0.0000 ( 2105 PWs) bands (ev):
|
|
|
|
-5.2426 4.1970 5.0437 5.0437
|
|
|
|
k =-0.3333 0.6667 0.0000 ( 2113 PWs) bands (ev):
|
|
|
|
-3.4377 0.5899 2.6655 3.9408
|
|
|
|
k = 0.0000-0.3333 0.0000 ( 2105 PWs) bands (ev):
|
|
|
|
-5.2426 4.1970 5.0437 5.0437
|
|
|
|
k = 0.0000 0.3333 0.0000 ( 2105 PWs) bands (ev):
|
|
|
|
-5.2426 4.1970 5.0437 5.0437
|
|
|
|
k =-0.5000 0.1667-0.1667 ( 2106 PWs) bands (ev):
|
|
|
|
-4.4275 1.7978 4.2427 4.4899
|
|
|
|
k =-0.5000 0.8333-0.1667 ( 2122 PWs) bands (ev):
|
|
|
|
-2.4530 -0.6096 2.2253 3.4738
|
|
|
|
k = 0.1667-0.5000 0.1667 ( 2106 PWs) bands (ev):
|
|
|
|
-4.4275 1.7978 4.2427 4.4899
|
|
|
|
k = 0.1667 0.1667 0.1667 ( 2112 PWs) bands (ev):
|
|
|
|
-5.3655 3.8541 5.7878 5.7878
|
|
|
|
k = 0.1667-0.1667 0.5000 ( 2106 PWs) bands (ev):
|
|
|
|
-4.4275 1.7978 4.2427 4.4899
|
|
|
|
k = 0.1667 0.5000 0.5000 ( 2122 PWs) bands (ev):
|
|
|
|
-3.6212 0.2275 3.1875 4.9393
|
|
|
|
k = 0.3333-0.6667 0.6667 ( 2120 PWs) bands (ev):
|
|
|
|
-3.2363 -0.3718 3.4582 4.4597
|
|
|
|
k = 0.3333 0.0000 0.6667 ( 2113 PWs) bands (ev):
|
|
|
|
-3.4377 0.5899 2.6655 3.9408
|
|
|
|
k =-0.6667 0.3333-0.6667 ( 2120 PWs) bands (ev):
|
|
|
|
-3.2363 -0.3718 3.4582 4.4597
|
|
|
|
k =-0.6667 1.0000-0.6667 ( 2109 PWs) bands (ev):
|
|
|
|
-4.7774 2.5170 3.8229 5.6731
|
|
|
|
k =-0.6667 0.6667-0.3333 ( 2120 PWs) bands (ev):
|
|
|
|
-3.2363 -0.3718 3.4582 4.4597
|
|
|
|
k =-0.6667 1.3333-0.3333 ( 2120 PWs) bands (ev):
|
|
|
|
-3.2363 -0.3718 3.4582 4.4597
|
|
|
|
k = 0.1667-0.5000 0.5000 ( 2122 PWs) bands (ev):
|
|
|
|
-3.6212 0.2275 3.1875 4.9393
|
|
|
|
k = 0.1667 0.1667 0.5000 ( 2106 PWs) bands (ev):
|
|
|
|
-4.4275 1.7978 4.2427 4.4899
|
|
|
|
k =-0.5000 0.1667-0.5000 ( 2122 PWs) bands (ev):
|
|
|
|
-3.6212 0.2275 3.1875 4.9393
|
|
|
|
k =-0.5000 0.8333-0.5000 ( 2122 PWs) bands (ev):
|
|
|
|
-3.6212 0.2275 3.1875 4.9393
|
|
|
|
k =-0.5000 0.5000-0.1667 ( 2122 PWs) bands (ev):
|
|
|
|
-3.6212 0.2275 3.1875 4.9393
|
|
|
|
k =-0.5000 1.1667-0.1667 ( 2122 PWs) bands (ev):
|
|
|
|
-2.4530 -0.6096 2.2253 3.4738
|
|
|
|
k = 0.0000-0.3333 0.3333 ( 2109 PWs) bands (ev):
|
|
|
|
-4.7774 2.5170 3.8229 5.6731
|
|
|
|
k = 0.0000 0.3333 0.3333 ( 2109 PWs) bands (ev):
|
|
|
|
-4.7774 2.5170 3.8229 5.6731
|
|
|
|
k =-0.3333 0.3333 0.0000 ( 2109 PWs) bands (ev):
|
|
|
|
-4.7774 2.5170 3.8229 5.6731
|
|
|
|
k =-0.3333 1.0000 0.0000 ( 2138 PWs) bands (ev):
|
|
|
|
-1.4632 -1.4632 2.5902 2.5902
|
|
|
|
k =-0.6667 0.0000 0.0000 ( 2108 PWs) bands (ev):
|
|
|
|
-3.8228 1.2229 3.8178 3.8178
|
|
|
|
k =-0.6667 0.6667 0.0000 ( 2121 PWs) bands (ev):
|
|
|
|
-2.4631 -0.5367 1.8221 4.1239
|
|
|
|
k = 0.0000-0.6667 0.0000 ( 2108 PWs) bands (ev):
|
|
|
|
-3.8228 1.2229 3.8178 3.8178
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 2109 PWs) bands (ev):
|
|
|
|
-5.7266 6.2400 6.2400 6.2400
|
|
|
|
k = 0.1667-0.8333 0.8333 ( 2126 PWs) bands (ev):
|
|
|
|
-2.6591 -0.3317 2.6030 3.6812
|
|
|
|
k = 0.1667-0.1667 0.8333 ( 2126 PWs) bands (ev):
|
|
|
|
-2.6591 -0.3317 2.6030 3.6812
|
|
|
|
k =-0.8333 0.1667-0.8333 ( 2126 PWs) bands (ev):
|
|
|
|
-2.6591 -0.3317 2.6030 3.6812
|
|
|
|
k =-0.8333 0.8333-0.8333 ( 2112 PWs) bands (ev):
|
|
|
|
-5.3655 3.8541 5.7878 5.7878
|
|
|
|
k =-0.8333 0.8333-0.1667 ( 2126 PWs) bands (ev):
|
|
|
|
-2.6591 -0.3317 2.6030 3.6812
|
|
|
|
k =-0.8333 1.5000-0.1667 ( 2122 PWs) bands (ev):
|
|
|
|
-2.4530 -0.6096 2.2253 3.4738
|
|
|
|
k = 0.0000-0.6667 0.6667 ( 2121 PWs) bands (ev):
|
|
|
|
-2.4631 -0.5367 1.8221 4.1239
|
|
|
|
k = 0.0000-0.0000 0.6667 ( 2108 PWs) bands (ev):
|
|
|
|
-3.8228 1.2229 3.8178 3.8178
|
|
|
|
k =-0.6667 0.6667 0.0000 ( 2121 PWs) bands (ev):
|
|
|
|
-2.4631 -0.5367 1.8221 4.1239
|
|
|
|
k =-0.6667 1.3333 0.0000 ( 2121 PWs) bands (ev):
|
|
|
|
-2.4631 -0.5367 1.8221 4.1239
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 2100 PWs) bands (ev):
|
|
|
|
-1.5830 -1.5830 3.3828 3.3828
|
|
|
|
k = 1.0000 0.6667 0.0000 ( 2138 PWs) bands (ev):
|
|
|
|
-1.4632 -1.4632 2.5902 2.5902
|
|
|
|
k = 0.3333-1.0000 0.6667 ( 2113 PWs) bands (ev):
|
|
|
|
-3.4377 0.5899 2.6655 3.9408
|
|
|
|
k = 0.3333-0.3333 0.6667 ( 2120 PWs) bands (ev):
|
|
|
|
-3.2363 -0.3718 3.4582 4.4597
|
|
|
|
k =-1.0000 0.3333-0.6667 ( 2113 PWs) bands (ev):
|
|
|
|
-3.4377 0.5899 2.6655 3.9408
|
|
|
|
k =-1.0000 1.0000-0.6667 ( 2105 PWs) bands (ev):
|
|
|
|
-5.2426 4.1970 5.0437 5.0437
|
|
|
|
k = 1.0000 0.6667-0.3333 ( 2113 PWs) bands (ev):
|
|
|
|
-3.4377 0.5899 2.6655 3.9408
|
|
|
|
k = 1.0000 1.3333-0.3333 ( 2113 PWs) bands (ev):
|
|
|
|
-3.4377 0.5899 2.6655 3.9408
|
|
|
|
k =-1.0000-0.6667-0.3333 ( 2113 PWs) bands (ev):
|
|
|
|
-3.4377 0.5899 2.6655 3.9408
|
|
|
|
k =-1.0000 0.0000-0.3333 ( 2138 PWs) bands (ev):
|
|
|
|
-1.4632 -1.4632 2.5902 2.5902
|
|
|
|
k = 0.1667-0.8333 0.5000 ( 2122 PWs) bands (ev):
|
|
|
|
-2.4530 -0.6096 2.2253 3.4738
|
|
|
|
k = 0.1667-0.1667 0.5000 ( 2106 PWs) bands (ev):
|
|
|
|
-4.4275 1.7978 4.2427 4.4899
|
|
|
|
k = 0.8333 0.5000-0.1667 ( 2122 PWs) bands (ev):
|
|
|
|
-2.4530 -0.6096 2.2253 3.4738
|
|
|
|
k = 0.8333 1.1667-0.1667 ( 2126 PWs) bands (ev):
|
|
|
|
-2.6591 -0.3317 2.6030 3.6812
|
|
|
|
k = 1.0000 0.0000-0.3333 ( 2138 PWs) bands (ev):
|
|
|
|
-1.4632 -1.4632 2.5902 2.5902
|
|
|
|
k = 1.0000 0.6667-0.3333 ( 2113 PWs) bands (ev):
|
|
|
|
-3.4377 0.5899 2.6655 3.9408
|
|
|
|
k = 0.0000-0.3333-1.0000 ( 2138 PWs) bands (ev):
|
|
|
|
-1.4632 -1.4632 2.5902 2.5902
|
|
|
|
k = 0.0000 0.3333-1.0000 ( 2138 PWs) bands (ev):
|
|
|
|
-1.4632 -1.4632 2.5902 2.5902
|
|
|
|
k = 0.0000 0.3333-1.0000 ( 2138 PWs) bands (ev):
|
|
|
|
-1.4632 -1.4632 2.5902 2.5902
|
|
|
|
k = 0.0000 1.0000-1.0000 ( 2100 PWs) bands (ev):
|
|
|
|
-1.5830 -1.5830 3.3828 3.3828
|
|
|
|
highest occupied level (ev): 6.2400
|
|
|
|
Writing output data file ./_ph0/si.q_3/si.save/
|
|
|
|
--
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 10.2620 a.u.
|
|
unit-cell volume = 270.1693 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
kinetic-energy cut-off = 60.0000 Ry
|
|
charge density cut-off = 240.0000 Ry
|
|
convergence threshold = 1.0E-13
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation= PBE
|
|
( 1 4 3 4 0 0 0)
|
|
|
|
|
|
celldm(1)= 10.26200 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 alat)
|
|
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/alat)
|
|
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 (alat units)
|
|
1 Si 28.0855 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
|
2 Si 28.0855 tau( 2) = ( 0.25000 0.25000 0.25000 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( 0.0000000 0.6666667 0.0000000 )
|
|
|
|
8 Sym.Ops. (no q -> -q+G )
|
|
|
|
|
|
G cutoff = 640.1998 ( 16889 G-vectors) FFT grid: ( 36, 36, 36)
|
|
number of k points= 96
|
|
|
|
PseudoPot. # 1 for Si read from file:
|
|
../../pseudo/Si_r.upf
|
|
MD5 check sum: c84abb4b0aac9c93a8e9f74896432a0a
|
|
Pseudo is Norm-conserving + core correction, Zval = 4.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 1528 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_4v (4mm) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 4 irreducible representations
|
|
|
|
Representation 1 1 modes -A_1 G_1 D_1 To be done
|
|
|
|
Representation 2 1 modes -B_2 G_4 D_2' To be done
|
|
|
|
Representation 3 2 modes -E G_5 D_5 To be done
|
|
|
|
Representation 4 2 modes -E G_5 D_5 To be done
|
|
|
|
|
|
|
|
Alpha used in Ewald sum = 2.5000
|
|
PHONON : 2m55.59s CPU 2m57.33s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 179.3 secs av.it.: 6.4
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.275E-04
|
|
|
|
iter # 2 total cpu time : 181.8 secs av.it.: 9.2
|
|
thresh= 1.129E-03 alpha_mix = 0.700 |ddv_scf|^2 = 7.583E-04
|
|
|
|
iter # 3 total cpu time : 184.0 secs av.it.: 8.1
|
|
thresh= 2.754E-03 alpha_mix = 0.700 |ddv_scf|^2 = 4.025E-09
|
|
|
|
iter # 4 total cpu time : 186.6 secs av.it.: 9.5
|
|
thresh= 6.344E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.344E-10
|
|
|
|
iter # 5 total cpu time : 189.1 secs av.it.: 9.6
|
|
thresh= 1.531E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.806E-12
|
|
|
|
iter # 6 total cpu time : 191.7 secs av.it.: 9.7
|
|
thresh= 2.967E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.709E-14
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 mode # 2
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 193.7 secs av.it.: 5.9
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.725E-06
|
|
|
|
iter # 2 total cpu time : 196.2 secs av.it.: 9.7
|
|
thresh= 1.313E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.073E-07
|
|
|
|
iter # 3 total cpu time : 198.7 secs av.it.: 9.2
|
|
thresh= 8.410E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.015E-09
|
|
|
|
iter # 4 total cpu time : 201.3 secs av.it.: 9.6
|
|
thresh= 3.186E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.921E-11
|
|
|
|
iter # 5 total cpu time : 203.8 secs av.it.: 9.7
|
|
thresh= 8.319E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.890E-13
|
|
|
|
iter # 6 total cpu time : 206.4 secs av.it.: 9.7
|
|
thresh= 5.376E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.598E-15
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 3 modes # 3 4
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 210.3 secs av.it.: 6.0
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.438E-07
|
|
|
|
iter # 2 total cpu time : 216.0 secs av.it.: 10.7
|
|
thresh= 4.937E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.115E-08
|
|
|
|
iter # 3 total cpu time : 221.4 secs av.it.: 10.5
|
|
thresh= 2.262E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.281E-10
|
|
|
|
iter # 4 total cpu time : 227.1 secs av.it.: 10.8
|
|
thresh= 1.132E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.428E-13
|
|
|
|
iter # 5 total cpu time : 232.7 secs av.it.: 10.8
|
|
thresh= 5.855E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.103E-14
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 4 modes # 5 6
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 236.7 secs av.it.: 6.0
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.580E-07
|
|
|
|
iter # 2 total cpu time : 242.3 secs av.it.: 10.9
|
|
thresh= 3.975E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.289E-08
|
|
|
|
iter # 3 total cpu time : 247.8 secs av.it.: 10.6
|
|
thresh= 1.814E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.136E-10
|
|
|
|
iter # 4 total cpu time : 253.6 secs av.it.: 10.9
|
|
thresh= 1.066E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.626E-13
|
|
|
|
iter # 5 total cpu time : 259.4 secs av.it.: 11.0
|
|
thresh= 6.022E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.715E-15
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
Number of q in the star = 6
|
|
List of q in the star:
|
|
1 0.000000000 0.666666667 0.000000000
|
|
2 -0.666666667 0.000000000 0.000000000
|
|
3 0.000000000 -0.666666667 0.000000000
|
|
4 0.000000000 0.000000000 0.666666667
|
|
5 0.000000000 0.000000000 -0.666666667
|
|
6 0.666666667 0.000000000 0.000000000
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 0.000000000 0.666666667 0.000000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 4.100835 [THz] = 136.789121 [cm-1]
|
|
freq ( 2) = 4.100835 [THz] = 136.789121 [cm-1]
|
|
freq ( 3) = 9.212088 [THz] = 307.282178 [cm-1]
|
|
freq ( 4) = 13.995863 [THz] = 466.851749 [cm-1]
|
|
freq ( 5) = 13.995863 [THz] = 466.851749 [cm-1]
|
|
freq ( 6) = 14.216621 [THz] = 474.215422 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, C_4v (4mm) point group:
|
|
|
|
freq ( 1 - 2) = 136.8 [cm-1] --> E G_5 D_5
|
|
freq ( 3 - 3) = 307.3 [cm-1] --> A_1 G_1 D_1
|
|
freq ( 4 - 5) = 466.9 [cm-1] --> E G_5 D_5
|
|
freq ( 6 - 6) = 474.2 [cm-1] --> B_2 G_4 D_2'
|
|
|
|
Calculation of q = 0.6666667 -0.0000000 0.6666667
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 859 859 301 16889 16889 3479
|
|
|
|
|
|
Title:
|
|
--
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 10.2620 a.u.
|
|
unit-cell volume = 270.1693 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
number of electrons = 8.00
|
|
number of Kohn-Sham states= 4
|
|
kinetic-energy cutoff = 60.0000 Ry
|
|
charge density cutoff = 240.0000 Ry
|
|
Exchange-correlation= PBE
|
|
( 1 4 3 4 0 0 0)
|
|
|
|
celldm(1)= 10.262000 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 alat)
|
|
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/alat)
|
|
b(1) = ( -1.000000 -1.000000 1.000000 )
|
|
b(2) = ( 1.000000 1.000000 1.000000 )
|
|
b(3) = ( -1.000000 1.000000 -1.000000 )
|
|
|
|
|
|
PseudoPot. # 1 for Si read from file:
|
|
../../pseudo/Si_r.upf
|
|
MD5 check sum: c84abb4b0aac9c93a8e9f74896432a0a
|
|
Pseudo is Norm-conserving + core correction, Zval = 4.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 1528 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
|
|
Si 4.00 28.08550 Si( 1.00)
|
|
|
|
48 Sym. Ops., with inversion, found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
|
|
|
|
number of k points= 150
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print them.
|
|
|
|
Dense grid: 16889 G-vectors FFT dimensions: ( 36, 36, 36)
|
|
|
|
Estimated max dynamical RAM per process > 9.94 MB
|
|
|
|
The potential is recalculated from file :
|
|
./_ph0/si.q_4/si.save/charge-density
|
|
|
|
Starting wfcs are 8 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 12.2
|
|
|
|
total cpu time spent up to now is 23.1 secs
|
|
|
|
End of band structure calculation
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print the bands.
|
|
|
|
highest occupied level (ev): 6.2400
|
|
|
|
Writing output data file ./_ph0/si.q_4/si.save/
|
|
|
|
--
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 10.2620 a.u.
|
|
unit-cell volume = 270.1693 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
kinetic-energy cut-off = 60.0000 Ry
|
|
charge density cut-off = 240.0000 Ry
|
|
convergence threshold = 1.0E-13
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation= PBE
|
|
( 1 4 3 4 0 0 0)
|
|
|
|
|
|
celldm(1)= 10.26200 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 alat)
|
|
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/alat)
|
|
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 (alat units)
|
|
1 Si 28.0855 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
|
2 Si 28.0855 tau( 2) = ( 0.25000 0.25000 0.25000 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( 0.6666667 -0.0000000 0.6666667 )
|
|
|
|
4 Sym.Ops. (no q -> -q+G )
|
|
|
|
|
|
G cutoff = 640.1998 ( 16889 G-vectors) FFT grid: ( 36, 36, 36)
|
|
number of k points= 150
|
|
|
|
PseudoPot. # 1 for Si read from file:
|
|
../../pseudo/Si_r.upf
|
|
MD5 check sum: c84abb4b0aac9c93a8e9f74896432a0a
|
|
Pseudo is Norm-conserving + core correction, Zval = 4.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 1528 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 6 irreducible representations
|
|
|
|
Representation 1 1 modes -A_1 D_1 S_1 To be done
|
|
|
|
Representation 2 1 modes -A_1 D_1 S_1 To be done
|
|
|
|
Representation 3 1 modes -A_2 D_2 S_2 To be done
|
|
|
|
Representation 4 1 modes -B_1 D_3 S_3 To be done
|
|
|
|
Representation 5 1 modes -B_2 D_4 S_4 To be done
|
|
|
|
Representation 6 1 modes -B_2 D_4 S_4 To be done
|
|
|
|
|
|
|
|
Alpha used in Ewald sum = 2.5000
|
|
PHONON : 4m28.12s CPU 4m30.86s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 273.9 secs av.it.: 6.3
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.478E-05
|
|
|
|
iter # 2 total cpu time : 278.0 secs av.it.: 9.9
|
|
thresh= 3.844E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.736E-05
|
|
|
|
iter # 3 total cpu time : 281.8 secs av.it.: 9.0
|
|
thresh= 5.231E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.117E-08
|
|
|
|
iter # 4 total cpu time : 285.8 secs av.it.: 9.7
|
|
thresh= 1.455E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.990E-10
|
|
|
|
iter # 5 total cpu time : 290.0 secs av.it.: 9.8
|
|
thresh= 2.827E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.965E-12
|
|
|
|
iter # 6 total cpu time : 294.1 secs av.it.: 9.9
|
|
thresh= 2.442E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.528E-14
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 mode # 2
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 297.4 secs av.it.: 6.5
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.024E-05
|
|
|
|
iter # 2 total cpu time : 301.5 secs av.it.: 10.0
|
|
thresh= 3.201E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.260E-05
|
|
|
|
iter # 3 total cpu time : 305.4 secs av.it.: 9.2
|
|
thresh= 3.550E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.124E-07
|
|
|
|
iter # 4 total cpu time : 309.3 secs av.it.: 9.2
|
|
thresh= 4.609E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.721E-10
|
|
|
|
iter # 5 total cpu time : 313.3 secs av.it.: 9.8
|
|
thresh= 2.592E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.887E-12
|
|
|
|
iter # 6 total cpu time : 317.2 secs av.it.: 9.5
|
|
thresh= 2.808E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.048E-13
|
|
|
|
iter # 7 total cpu time : 321.3 secs av.it.: 9.9
|
|
thresh= 3.238E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.139E-14
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 3 mode # 3
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 324.4 secs av.it.: 5.8
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.234E-06
|
|
|
|
iter # 2 total cpu time : 328.4 secs av.it.: 9.6
|
|
thresh= 1.111E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.172E-07
|
|
|
|
iter # 3 total cpu time : 332.3 secs av.it.: 9.5
|
|
thresh= 4.661E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.209E-10
|
|
|
|
iter # 4 total cpu time : 336.3 secs av.it.: 9.5
|
|
thresh= 2.282E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.717E-13
|
|
|
|
iter # 5 total cpu time : 340.2 secs av.it.: 9.6
|
|
thresh= 8.785E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.948E-14
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 4 mode # 4
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 343.0 secs av.it.: 5.1
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.604E-08
|
|
|
|
iter # 2 total cpu time : 347.0 secs av.it.: 9.5
|
|
thresh= 1.614E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.458E-09
|
|
|
|
iter # 3 total cpu time : 351.0 secs av.it.: 9.6
|
|
thresh= 3.818E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.091E-12
|
|
|
|
iter # 4 total cpu time : 354.9 secs av.it.: 9.5
|
|
thresh= 2.845E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.163E-13
|
|
|
|
iter # 5 total cpu time : 358.9 secs av.it.: 9.6
|
|
thresh= 4.651E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.943E-15
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 5 mode # 5
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 362.1 secs av.it.: 6.2
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.710E-06
|
|
|
|
iter # 2 total cpu time : 366.2 secs av.it.: 10.0
|
|
thresh= 2.389E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.958E-06
|
|
|
|
iter # 3 total cpu time : 370.1 secs av.it.: 9.3
|
|
thresh= 2.638E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.313E-09
|
|
|
|
iter # 4 total cpu time : 374.2 secs av.it.: 9.8
|
|
thresh= 4.810E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.068E-10
|
|
|
|
iter # 5 total cpu time : 378.3 secs av.it.: 10.1
|
|
thresh= 1.033E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.890E-13
|
|
|
|
iter # 6 total cpu time : 382.4 secs av.it.: 10.0
|
|
thresh= 9.429E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.995E-14
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 6 mode # 6
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 385.6 secs av.it.: 6.0
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.593E-06
|
|
|
|
iter # 2 total cpu time : 389.7 secs av.it.: 10.0
|
|
thresh= 1.610E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.219E-06
|
|
|
|
iter # 3 total cpu time : 393.6 secs av.it.: 9.3
|
|
thresh= 1.794E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.435E-10
|
|
|
|
iter # 4 total cpu time : 397.7 secs av.it.: 10.0
|
|
thresh= 3.072E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.015E-11
|
|
|
|
iter # 5 total cpu time : 401.9 secs av.it.: 10.1
|
|
thresh= 7.756E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.941E-13
|
|
|
|
iter # 6 total cpu time : 406.0 secs av.it.: 10.1
|
|
thresh= 9.456E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.108E-14
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
Number of q in the star = 12
|
|
List of q in the star:
|
|
1 0.666666667 0.000000000 0.666666667
|
|
2 0.666666667 0.000000000 -0.666666667
|
|
3 -0.666666667 0.000000000 -0.666666667
|
|
4 -0.666666667 0.000000000 0.666666667
|
|
5 0.000000000 -0.666666667 0.666666667
|
|
6 -0.666666667 0.666666667 0.000000000
|
|
7 -0.666666667 -0.666666667 0.000000000
|
|
8 0.666666667 0.666666667 0.000000000
|
|
9 0.666666667 -0.666666667 0.000000000
|
|
10 0.000000000 0.666666667 0.666666667
|
|
11 0.000000000 0.666666667 -0.666666667
|
|
12 0.000000000 -0.666666667 -0.666666667
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 0.666666667 -0.000000000 0.666666667 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 4.315919 [THz] = 143.963570 [cm-1]
|
|
freq ( 2) = 6.532796 [THz] = 217.910621 [cm-1]
|
|
freq ( 3) = 10.164816 [THz] = 339.061775 [cm-1]
|
|
freq ( 4) = 11.388412 [THz] = 379.876526 [cm-1]
|
|
freq ( 5) = 13.959826 [THz] = 465.649687 [cm-1]
|
|
freq ( 6) = 14.513210 [THz] = 484.108576 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, C_2v (mm2) point group:
|
|
|
|
freq ( 1 - 1) = 144.0 [cm-1] --> B_1 D_3 S_3
|
|
freq ( 2 - 2) = 217.9 [cm-1] --> B_2 D_4 S_4
|
|
freq ( 3 - 3) = 339.1 [cm-1] --> A_1 D_1 S_1
|
|
freq ( 4 - 4) = 379.9 [cm-1] --> B_2 D_4 S_4
|
|
freq ( 5 - 5) = 465.6 [cm-1] --> A_2 D_2 S_2
|
|
freq ( 6 - 6) = 484.1 [cm-1] --> A_1 D_1 S_1
|
|
|
|
init_run : 0.34s CPU 0.34s WALL ( 3 calls)
|
|
electrons : 22.62s CPU 22.73s WALL ( 3 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.00s CPU 0.00s WALL ( 3 calls)
|
|
potinit : 0.06s CPU 0.06s WALL ( 3 calls)
|
|
hinit0 : 0.19s CPU 0.19s WALL ( 3 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 22.62s CPU 22.72s WALL ( 3 calls)
|
|
v_of_rho : 0.09s CPU 0.09s WALL ( 4 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 3.60s CPU 3.70s WALL ( 7263 calls)
|
|
cegterg : 18.77s CPU 18.84s WALL ( 358 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
h_psi : 285.39s CPU 287.27s WALL ( 82336 calls)
|
|
g_psi : 0.10s CPU 0.11s WALL ( 4374 calls)
|
|
cdiaghg : 0.17s CPU 0.17s WALL ( 4732 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 30.27s CPU 30.46s WALL ( 82336 calls)
|
|
vloc_psi : 232.38s CPU 233.94s WALL ( 82336 calls)
|
|
add_vuspsi : 21.88s CPU 22.04s WALL ( 82336 calls)
|
|
|
|
General routines
|
|
calbec : 60.92s CPU 61.35s WALL ( 166260 calls)
|
|
fft : 2.04s CPU 2.07s WALL ( 3149 calls)
|
|
ffts : 0.85s CPU 0.87s WALL ( 1362 calls)
|
|
fftw : 254.22s CPU 256.44s WALL ( 706932 calls)
|
|
davcio : 1.07s CPU 1.77s WALL ( 34462 calls)
|
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Parallel routines
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PHONON : 6m42.12s CPU 6m46.22s WALL
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INITIALIZATION:
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phq_setup : 0.25s CPU 0.27s WALL ( 4 calls)
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phq_init : 5.51s CPU 5.55s WALL ( 4 calls)
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phq_init : 5.51s CPU 5.55s WALL ( 4 calls)
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set_drhoc : 3.11s CPU 3.12s WALL ( 12 calls)
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init_vloc : 0.01s CPU 0.01s WALL ( 4 calls)
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init_us_1 : 0.08s CPU 0.08s WALL ( 4 calls)
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DYNAMICAL MATRIX:
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dynmat0 : 3.09s CPU 3.11s WALL ( 4 calls)
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phqscf : 354.72s CPU 358.47s WALL ( 4 calls)
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dynmatrix : 0.00s CPU 0.01s WALL ( 4 calls)
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phqscf : 354.72s CPU 358.47s WALL ( 4 calls)
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solve_linter : 352.08s CPU 355.78s WALL ( 16 calls)
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drhodv : 2.59s CPU 2.63s WALL ( 16 calls)
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dynmat0 : 3.09s CPU 3.11s WALL ( 4 calls)
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dynmat_us : 0.86s CPU 0.86s WALL ( 4 calls)
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d2ionq : 0.03s CPU 0.03s WALL ( 4 calls)
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dynmatcc : 2.20s CPU 2.21s WALL ( 4 calls)
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dynmat_us : 0.86s CPU 0.86s WALL ( 4 calls)
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phqscf : 354.72s CPU 358.47s WALL ( 4 calls)
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solve_linter : 352.08s CPU 355.78s WALL ( 16 calls)
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solve_linter : 352.08s CPU 355.78s WALL ( 16 calls)
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dvqpsi_us : 7.70s CPU 7.79s WALL ( 1266 calls)
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ortho : 0.63s CPU 0.64s WALL ( 7073 calls)
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cgsolve : 309.94s CPU 311.98s WALL ( 7073 calls)
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incdrhoscf : 24.99s CPU 25.35s WALL ( 7025 calls)
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vpsifft : 17.95s CPU 18.34s WALL ( 5615 calls)
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dv_of_drho : 1.46s CPU 1.49s WALL ( 146 calls)
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mix_pot : 0.19s CPU 0.30s WALL ( 100 calls)
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psymdvscf : 1.75s CPU 1.76s WALL ( 95 calls)
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dvqpsi_us : 7.70s CPU 7.79s WALL ( 1266 calls)
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dvqpsi_us_on : 1.56s CPU 1.56s WALL ( 1266 calls)
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cgsolve : 309.94s CPU 311.98s WALL ( 7073 calls)
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ch_psi : 304.41s CPU 306.41s WALL ( 77246 calls)
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ch_psi : 304.41s CPU 306.41s WALL ( 77246 calls)
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h_psi : 285.39s CPU 287.27s WALL ( 82336 calls)
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last : 36.67s CPU 36.88s WALL ( 77246 calls)
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h_psi : 285.39s CPU 287.27s WALL ( 82336 calls)
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add_vuspsi : 21.88s CPU 22.04s WALL ( 82336 calls)
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incdrhoscf : 24.99s CPU 25.35s WALL ( 7025 calls)
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General routines
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calbec : 60.92s CPU 61.35s WALL ( 166260 calls)
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fft : 2.04s CPU 2.07s WALL ( 3149 calls)
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ffts : 0.85s CPU 0.87s WALL ( 1362 calls)
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fftw : 254.22s CPU 256.44s WALL ( 706932 calls)
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davcio : 1.07s CPU 1.77s WALL ( 34462 calls)
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write_rec : 0.07s CPU 0.16s WALL ( 116 calls)
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PHONON : 6m42.12s CPU 6m46.22s WALL
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This run was terminated on: 15: 4:11 27Nov2019
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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