mirror of https://gitlab.com/QEF/q-e.git
334 lines
13 KiB
Plaintext
334 lines
13 KiB
Plaintext
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Program PHONON v.6.0 (svn rev. 13239) starts on 11Jan2017 at 15: 5:31
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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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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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Reading data from directory:
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/home/sponce/program/espresso/tempdir/carbon.save
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 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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file C.pz-rrkjus.UPF: wavefunction(s) 2S renormalized
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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 475 163 61 6735 1459 331
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Calculation of q = 0.0000000 0.0000000 0.0000000
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bravais-lattice index = 2
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lattice parameter (alat) = 6.7400 a.u.
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unit-cell volume = 76.5455 (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 = 27.0000 Ry
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charge density cut-off = 300.0000 Ry
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convergence threshold = 1.0E-14
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beta = 0.7000
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number of iterations used = 4
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Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
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celldm(1)= 6.74000 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 C 12.0107 tau( 1) = ( 0.00000 0.00000 0.00000 )
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2 C 12.0107 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 = 345.2084 ( 6735 G-vectors) FFT grid: ( 32, 32, 32)
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G cutoff = 124.2750 ( 1459 G-vectors) smooth grid: ( 15, 15, 15)
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number of k points= 10
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cart. coord. in units 2pi/alat
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k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0625000
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k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.1875000
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k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.1875000
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k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.1875000
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k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1875000
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k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.3750000
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k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.3750000
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k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.1875000
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k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000
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k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.1875000
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PseudoPot. # 1 for C read from file:
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../../pseudo/C.pz-rrkjus.UPF
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MD5 check sum: a648be5dbf3fafdfb4e35f5396849845
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Pseudo is Ultrasoft, Zval = 4.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 1425 points, 4 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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Q(r) pseudized with 0 coefficients
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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 as d Force / d E
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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 = 2.8000
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PHONON : 1.53s CPU 0.72s WALL
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Electric Fields Calculation
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iter # 1 total cpu time : 1.5 secs av.it.: 6.1
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.278E-08
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iter # 2 total cpu time : 2.0 secs av.it.: 11.2
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thresh= 1.130E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.625E-10
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iter # 3 total cpu time : 2.4 secs av.it.: 11.4
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thresh= 1.275E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.517E-12
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iter # 4 total cpu time : 2.8 secs av.it.: 11.6
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thresh= 2.742E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.183E-14
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iter # 5 total cpu time : 3.3 secs av.it.: 11.0
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thresh= 1.087E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.016E-18
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End of electric fields calculation
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Dielectric constant in cartesian axis
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( 5.756035041 -0.000000000 -0.000000000 )
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( -0.000000000 5.756035041 0.000000000 )
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( 0.000000000 0.000000000 5.756035041 )
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Effective charges (d Force / dE) in cartesian axis
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atom 1 C
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Ex ( 0.04185 0.00000 -0.00000 )
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Ey ( 0.00000 0.04185 -0.00000 )
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Ez ( -0.00000 -0.00000 0.04185 )
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atom 2 C
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Ex ( 0.04185 0.00000 0.00000 )
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Ey ( 0.00000 0.04185 0.00000 )
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Ez ( 0.00000 -0.00000 0.04185 )
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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 : 3.9 secs av.it.: 6.7
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.395E-07
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iter # 2 total cpu time : 4.4 secs av.it.: 11.2
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thresh= 4.894E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.142E-10
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iter # 3 total cpu time : 4.9 secs av.it.: 11.2
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thresh= 2.853E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.547E-11
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iter # 4 total cpu time : 5.3 secs av.it.: 10.3
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thresh= 3.933E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.022E-14
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iter # 5 total cpu time : 5.8 secs av.it.: 11.3
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thresh= 1.011E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.795E-17
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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 : 6.2 secs av.it.: 6.7
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.584E-07
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iter # 2 total cpu time : 6.7 secs av.it.: 11.1
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thresh= 3.980E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.465E-10
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iter # 3 total cpu time : 7.1 secs av.it.: 10.3
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thresh= 1.570E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.094E-11
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iter # 4 total cpu time : 7.6 secs av.it.: 10.5
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thresh= 4.576E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.331E-15
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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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( 5.756035041 -0.000000000 -0.000000000 )
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( -0.000000000 5.756035041 0.000000000 )
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( 0.000000000 0.000000000 5.756035041 )
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Effective charges (d Force / dE) in cartesian axis
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atom 1 C
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Ex ( 0.04185 0.00000 -0.00000 )
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Ey ( 0.00000 0.04185 -0.00000 )
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Ez ( -0.00000 -0.00000 0.04185 )
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atom 2 C
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Ex ( 0.04185 0.00000 0.00000 )
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Ey ( 0.00000 0.04185 0.00000 )
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Ez ( 0.00000 -0.00000 0.04185 )
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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) = 0.707792 [THz] = 23.609391 [cm-1]
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freq ( 2) = 0.707792 [THz] = 23.609391 [cm-1]
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freq ( 3) = 0.707792 [THz] = 23.609391 [cm-1]
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freq ( 4) = 38.441607 [THz] = 1282.273970 [cm-1]
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freq ( 5) = 38.441607 [THz] = 1282.273970 [cm-1]
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freq ( 6) = 38.441607 [THz] = 1282.273970 [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) = 23.6 [cm-1] --> T_1u G_15 G_4- I
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freq ( 4 - 6) = 1282.3 [cm-1] --> T_2g G_25' G_5+ R
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PHONON : 18.06s CPU 7.56s WALL
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INITIALIZATION:
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phq_setup : 0.01s CPU 0.01s WALL ( 1 calls)
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phq_init : 0.66s CPU 0.29s WALL ( 1 calls)
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phq_init : 0.66s CPU 0.29s WALL ( 1 calls)
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init_vloc : 0.02s CPU 0.01s WALL ( 1 calls)
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init_us_1 : 0.54s CPU 0.27s WALL ( 1 calls)
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newd : 0.01s CPU 0.00s WALL ( 1 calls)
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dvanqq : 0.08s CPU 0.04s WALL ( 1 calls)
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drho : 0.22s CPU 0.09s WALL ( 1 calls)
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cmpt_qdipol : 0.00s CPU 0.00s WALL ( 1 calls)
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DIELECTRIC CONSTANT AND EFFECTIVE CHARGES:
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solve_e : 6.32s CPU 2.56s WALL ( 1 calls)
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dielec : 0.00s CPU 0.00s WALL ( 1 calls)
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zstar_eu : 0.68s CPU 0.28s WALL ( 1 calls)
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DYNAMICAL MATRIX:
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dynmat0 : 0.10s CPU 0.04s WALL ( 1 calls)
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phqscf : 9.52s CPU 4.00s WALL ( 1 calls)
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dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls)
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phqscf : 9.52s CPU 4.00s WALL ( 1 calls)
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solve_linter : 9.51s CPU 3.99s WALL ( 2 calls)
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drhodv : 0.01s CPU 0.01s WALL ( 2 calls)
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dynmat0 : 0.10s CPU 0.04s WALL ( 1 calls)
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dynmat_us : 0.08s CPU 0.03s WALL ( 1 calls)
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d2ionq : 0.03s CPU 0.01s WALL ( 1 calls)
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dynmat_us : 0.08s CPU 0.03s WALL ( 1 calls)
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addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls)
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phqscf : 9.52s CPU 4.00s WALL ( 1 calls)
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solve_linter : 9.51s CPU 3.99s WALL ( 2 calls)
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solve_linter : 9.51s CPU 3.99s WALL ( 2 calls)
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dvqpsi_us : 0.37s CPU 0.13s WALL ( 120 calls)
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ortho : 0.07s CPU 0.03s WALL ( 450 calls)
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cgsolve : 9.22s CPU 3.78s WALL ( 450 calls)
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incdrhoscf : 0.60s CPU 0.24s WALL ( 450 calls)
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addusddens : 0.40s CPU 0.14s WALL ( 11 calls)
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vpsifft : 0.24s CPU 0.11s WALL ( 210 calls)
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dv_of_drho : 0.10s CPU 0.06s WALL ( 45 calls)
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mix_pot : 0.08s CPU 0.05s WALL ( 14 calls)
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psymdvscf : 2.79s CPU 1.16s WALL ( 9 calls)
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newdq : 0.39s CPU 0.20s WALL ( 14 calls)
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adddvscf : 0.12s CPU 0.05s WALL ( 330 calls)
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drhodvus : 0.00s CPU 0.00s WALL ( 2 calls)
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dvqpsi_us : 0.37s CPU 0.13s WALL ( 120 calls)
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dvqpsi_us_on : 0.16s CPU 0.06s WALL ( 120 calls)
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cgsolve : 9.22s CPU 3.78s WALL ( 450 calls)
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ch_psi : 8.82s CPU 3.58s WALL ( 5692 calls)
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ch_psi : 8.82s CPU 3.58s WALL ( 5692 calls)
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h_psi : 7.56s CPU 3.04s WALL ( 5692 calls)
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last : 0.72s CPU 0.32s WALL ( 5692 calls)
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h_psi : 7.56s CPU 3.04s WALL ( 5692 calls)
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add_vuspsi : 0.22s CPU 0.09s WALL ( 5692 calls)
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incdrhoscf : 0.60s CPU 0.24s WALL ( 450 calls)
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addusdbec : 0.03s CPU 0.01s WALL ( 510 calls)
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drhodvus : 0.00s CPU 0.00s WALL ( 2 calls)
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General routines
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calbec : 0.50s CPU 0.19s WALL ( 14184 calls)
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fft : 0.30s CPU 0.15s WALL ( 328 calls)
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ffts : 0.01s CPU 0.02s WALL ( 232 calls)
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fftw : 6.41s CPU 2.54s WALL ( 47552 calls)
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davcio : 0.08s CPU 0.05s WALL ( 2279 calls)
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write_rec : 0.05s CPU 0.02s WALL ( 16 calls)
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PHONON : 18.06s CPU 7.56s WALL
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This run was terminated on: 15: 5:39 11Jan2017
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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