mirror of https://gitlab.com/QEF/q-e.git
450 lines
18 KiB
Plaintext
450 lines
18 KiB
Plaintext
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Program PHONON v.6.8 starts on 8Nov2021 at 16:32:49
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 1 processors
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MPI processes distributed on 1 nodes
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2760 MiB available memory on the printing compute node when the environment starts
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Reading input from O2.phG.in
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Reading xml data from directory:
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./O2.save/
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation= PZ
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( 1 1 0 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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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 659 435 137 10003 5425 955
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Using Slab Decomposition
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Reading collected, re-writing distributed wavefunctions
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Calculation of q = 0.0000000 0.0000000 0.0000000
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phonons of ferromagnetic insulator O2 at Gamma
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bravais-lattice index = -5
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lattice parameter (alat) = 7.9500 a.u.
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unit-cell volume = 245.0011 (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 = 30.0000 Ry
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charge density cut-off = 180.0000 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 = 8
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Exchange-correlation= PZ
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( 1 1 0 0 0 0 0)
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celldm(1)= 7.95000 celldm(2)= 0.00000 celldm(3)= 0.00000
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celldm(4)= 0.68300 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) = ( 0.1374 0.7004 0.7004 )
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a(2) = ( 0.7004 0.1374 0.7004 )
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a(3) = ( 0.7004 0.7004 0.1374 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( -0.9674 0.8087 0.8087 )
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b(2) = ( 0.8087 -0.9674 0.8087 )
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b(3) = ( 0.8087 0.8087 -0.9674 )
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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 O 16.0000 tau( 1) = ( 1.46127 1.46127 1.46127 )
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2 O 16.0000 tau( 2) = ( 0.07691 0.07691 0.07691 )
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Computing dynamical matrix for
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q = ( 0.0000000 0.0000000 0.0000000 )
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13 Sym.Ops. (with q -> -q+G )
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G cutoff = 288.1688 ( 10003 G-vectors) FFT grid: ( 36, 36, 36)
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G cutoff = 192.1126 ( 5425 G-vectors) smooth grid: ( 27, 27, 27)
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number of k points= 8
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
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k( 2) = ( -0.4043718 -0.4043718 0.4836843), wk = 0.3750000
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k( 3) = ( -0.8087436 0.0793125 0.0793125), wk = 0.3750000
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k( 4) = ( -0.3250593 -0.3250593 -0.3250593), wk = 0.1250000
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k( 5) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
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k( 6) = ( -0.4043718 -0.4043718 0.4836843), wk = 0.3750000
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k( 7) = ( -0.8087436 0.0793125 0.0793125), wk = 0.3750000
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k( 8) = ( -0.3250593 -0.3250593 -0.3250593), wk = 0.1250000
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PseudoPot. # 1 for O read from file:
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/group2/jmlim/program/qe-dev/test-suite/..//pseudo/O.pz-kjpaw.UPF
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MD5 check sum: b74db769ed4fa2f18a9f432288c41979
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Pseudo is Projector augmented-wave + core cor, Zval = 6.0
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Generated using "atomic" code by A. Dal Corso (espresso distribution)
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Shape of augmentation charge: BESSEL
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Using radial grid of 1095 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, D_3d (-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 4 irreducible representations
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Representation 1 1 modes - To be done
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Representation 2 2 modes - To be done
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Representation 3 1 modes - To be done
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Representation 4 2 modes - To be done
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Alpha used in Ewald sum = 1.8000
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PHONON : 1.40s CPU 1.43s WALL
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Electric Fields Calculation
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iter # 1 total cpu time : 4.3 secs av.it.: 5.4
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.991E-07
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iter # 2 total cpu time : 6.0 secs av.it.: 9.2
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thresh= 5.469E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.637E-07
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iter # 3 total cpu time : 7.6 secs av.it.: 8.0
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thresh= 8.739E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.609E-09
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iter # 4 total cpu time : 9.1 secs av.it.: 8.6
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thresh= 8.723E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.109E-11
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iter # 5 total cpu time : 10.7 secs av.it.: 9.0
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thresh= 9.544E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.772E-12
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iter # 6 total cpu time : 12.2 secs av.it.: 9.0
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thresh= 1.331E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.015E-14
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iter # 7 total cpu time : 13.8 secs av.it.: 9.2
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thresh= 2.239E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.977E-15
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End of electric fields calculation
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Dielectric constant in cartesian axis
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( 1.644845603 0.101171841 0.101171841 )
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( 0.101171841 1.644845603 0.101171841 )
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( 0.101171841 0.101171841 1.644845603 )
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Effective charges (d Force / dE) in cartesian axis without acoustic sum rule applied (asr)
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atom 1 O Mean Z*: 0.00003
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Ex ( 0.00003 0.00214 0.00214 )
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Ey ( 0.00214 0.00003 0.00214 )
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Ez ( 0.00214 0.00214 0.00003 )
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atom 2 O Mean Z*: 0.00003
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Ex ( 0.00003 0.00214 0.00214 )
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Ey ( 0.00214 0.00003 0.00214 )
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Ez ( 0.00214 0.00214 0.00003 )
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Effective charges Sum: Mean: 0.00006
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0.00006 0.00427 0.00427
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0.00427 0.00006 0.00427
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0.00427 0.00427 0.00006
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Effective charges (d Force / dE) in cartesian axis with asr applied:
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atom 1 O Mean Z*: -0.00000
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E*x ( -0.00000 0.00000 0.00000 )
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E*y ( 0.00000 -0.00000 -0.00000 )
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E*z ( -0.00000 -0.00000 -0.00000 )
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atom 2 O Mean Z*: 0.00000
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E*x ( 0.00000 -0.00000 -0.00000 )
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E*y ( -0.00000 0.00000 0.00000 )
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E*z ( 0.00000 0.00000 0.00000 )
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Representation # 1 mode # 1
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Self-consistent Calculation
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iter # 1 total cpu time : 15.3 secs av.it.: 5.2
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.828E-06
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iter # 2 total cpu time : 15.8 secs av.it.: 7.5
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thresh= 2.798E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.143E-07
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iter # 3 total cpu time : 16.4 secs av.it.: 7.5
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thresh= 7.838E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.002E-08
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iter # 4 total cpu time : 16.9 secs av.it.: 7.5
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thresh= 1.001E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.355E-10
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iter # 5 total cpu time : 17.4 secs av.it.: 7.2
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thresh= 1.164E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.022E-12
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iter # 6 total cpu time : 17.9 secs av.it.: 7.6
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thresh= 1.011E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.224E-14
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iter # 7 total cpu time : 18.4 secs av.it.: 7.5
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thresh= 1.106E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.205E-16
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End of self-consistent calculation
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Convergence has been achieved
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Representation # 2 modes # 2 3
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Self-consistent Calculation
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iter # 1 total cpu time : 19.4 secs av.it.: 5.2
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.641E-07
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iter # 2 total cpu time : 20.5 secs av.it.: 8.8
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thresh= 6.034E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.461E-10
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iter # 3 total cpu time : 21.6 secs av.it.: 8.6
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thresh= 1.861E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.032E-11
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iter # 4 total cpu time : 22.7 secs av.it.: 8.6
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thresh= 6.350E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.130E-13
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iter # 5 total cpu time : 23.8 secs av.it.: 8.8
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thresh= 3.362E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.220E-16
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End of self-consistent calculation
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Convergence has been achieved
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Representation # 3 mode # 4
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Self-consistent Calculation
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iter # 1 total cpu time : 24.3 secs av.it.: 5.1
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.953E-06
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iter # 2 total cpu time : 24.8 secs av.it.: 7.6
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thresh= 3.155E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.192E-05
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iter # 3 total cpu time : 25.3 secs av.it.: 7.5
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thresh= 4.681E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.634E-07
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iter # 4 total cpu time : 25.8 secs av.it.: 6.9
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thresh= 6.807E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.758E-10
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iter # 5 total cpu time : 26.4 secs av.it.: 7.8
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thresh= 1.326E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.013E-11
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iter # 6 total cpu time : 26.9 secs av.it.: 7.2
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thresh= 4.486E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.715E-13
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iter # 7 total cpu time : 27.4 secs av.it.: 7.5
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thresh= 9.335E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.966E-15
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End of self-consistent calculation
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Convergence has been achieved
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Representation # 4 modes # 5 6
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Self-consistent Calculation
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iter # 1 total cpu time : 28.3 secs av.it.: 5.3
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.204E-06
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iter # 2 total cpu time : 29.5 secs av.it.: 8.5
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thresh= 1.097E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.898E-08
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iter # 3 total cpu time : 30.5 secs av.it.: 8.5
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thresh= 1.378E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.481E-11
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iter # 4 total cpu time : 31.6 secs av.it.: 8.9
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thresh= 8.050E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.108E-13
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iter # 5 total cpu time : 32.7 secs av.it.: 8.8
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thresh= 5.575E-08 alpha_mix = 0.700 |ddv_scf|^2 = 9.362E-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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( 1.644845603 0.101171841 0.101171841 )
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( 0.101171841 1.644845603 0.101171841 )
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( 0.101171841 0.101171841 1.644845603 )
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Effective charges (d Force / dE) in cartesian axis without acoustic sum rule applied (asr)
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atom 1 O Mean Z*: 0.00003
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Ex ( 0.00003 0.00214 0.00214 )
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Ey ( 0.00214 0.00003 0.00214 )
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Ez ( 0.00214 0.00214 0.00003 )
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atom 2 O Mean Z*: 0.00003
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Ex ( 0.00003 0.00214 0.00214 )
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Ey ( 0.00214 0.00003 0.00214 )
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Ez ( 0.00214 0.00214 0.00003 )
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Effective charges Sum: Mean: 0.00006
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0.00006 0.00427 0.00427
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0.00427 0.00006 0.00427
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0.00427 0.00427 0.00006
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Effective charges (d Force / dE) in cartesian axis with asr applied:
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atom 1 O Mean Z*: -0.00000
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E*x ( -0.00000 0.00000 0.00000 )
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E*y ( 0.00000 -0.00000 -0.00000 )
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E*z ( -0.00000 -0.00000 -0.00000 )
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atom 2 O Mean Z*: 0.00000
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E*x ( 0.00000 -0.00000 -0.00000 )
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E*y ( -0.00000 0.00000 0.00000 )
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E*z ( 0.00000 0.00000 0.00000 )
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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) = -18.555568 [THz] = -618.947140 [cm-1]
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freq ( 2) = -18.555568 [THz] = -618.947140 [cm-1]
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freq ( 3) = -0.478323 [THz] = -15.955146 [cm-1]
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freq ( 4) = 0.786384 [THz] = 26.230945 [cm-1]
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freq ( 5) = 0.786384 [THz] = 26.230945 [cm-1]
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freq ( 6) = 71.191699 [THz] = 2374.699451 [cm-1]
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**************************************************************************
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Mode symmetry, D_3d (-3m) point group:
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freq ( 1- 2) = -618.9 [cm-1] --> E_g L_3 R
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freq ( 3- 3) = -16.0 [cm-1] --> A_2u L_2' I
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freq ( 4- 5) = 26.2 [cm-1] --> E_u L_3' I
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freq ( 6- 6) = 2374.7 [cm-1] --> A_1g L_1 R
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PHONON : 32.32s CPU 32.80s WALL
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INITIALIZATION:
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phq_setup : 0.02s CPU 0.02s WALL ( 1 calls)
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phq_init : 1.02s CPU 1.04s WALL ( 1 calls)
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phq_init : 1.02s CPU 1.04s WALL ( 1 calls)
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set_drhoc : 0.42s CPU 0.42s WALL ( 3 calls)
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init_vloc : 0.01s CPU 0.01s WALL ( 1 calls)
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init_us_1 : 0.13s CPU 0.13s WALL ( 1 calls)
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init_us_2 : 0.07s CPU 0.06s WALL ( 384 calls)
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newd : 0.01s CPU 0.01s WALL ( 1 calls)
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dvanqq : 0.17s CPU 0.17s WALL ( 1 calls)
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drho : 0.27s CPU 0.28s 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 : 12.26s CPU 12.41s WALL ( 1 calls)
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dielec : 0.00s CPU 0.00s WALL ( 1 calls)
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zstar_eu : 0.98s CPU 1.00s WALL ( 1 calls)
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DYNAMICAL MATRIX:
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dynmat0 : 0.29s CPU 0.29s WALL ( 1 calls)
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phqscf : 17.67s CPU 17.94s WALL ( 1 calls)
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dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls)
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phqscf : 17.67s CPU 17.94s WALL ( 1 calls)
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solve_linter : 17.63s CPU 17.87s WALL ( 4 calls)
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drhodv : 0.04s CPU 0.05s WALL ( 4 calls)
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dynmat0 : 0.29s CPU 0.29s WALL ( 1 calls)
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dynmat_us : 0.01s CPU 0.01s WALL ( 1 calls)
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d2ionq : 0.00s CPU 0.00s WALL ( 1 calls)
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dynmatcc : 0.28s CPU 0.28s WALL ( 1 calls)
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dynmat_us : 0.01s CPU 0.01s WALL ( 1 calls)
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addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls)
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phqscf : 17.67s CPU 17.94s WALL ( 1 calls)
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solve_linter : 17.63s CPU 17.87s WALL ( 4 calls)
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solve_linter : 17.63s CPU 17.87s WALL ( 4 calls)
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dvqpsi_us : 0.70s CPU 0.71s WALL ( 96 calls)
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sth_kernel : 19.26s CPU 19.43s WALL ( 31 calls)
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apply_dpot_b : 1.43s CPU 1.45s WALL ( 368 calls)
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ortho : 0.11s CPU 0.10s WALL ( 464 calls)
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cgsolve : 17.58s CPU 17.71s WALL ( 464 calls)
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incdrhoscf : 1.87s CPU 1.88s WALL ( 464 calls)
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addusddens : 0.43s CPU 0.44s WALL ( 28 calls)
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dv_of_drho : 0.26s CPU 0.25s WALL ( 58 calls)
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mix_pot : 0.15s CPU 0.16s WALL ( 31 calls)
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psymdvscf : 1.31s CPU 1.31s WALL ( 24 calls)
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newdq : 0.65s CPU 0.65s WALL ( 31 calls)
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adddvscf : 0.03s CPU 0.04s WALL ( 368 calls)
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drhodvus : 0.01s CPU 0.02s WALL ( 4 calls)
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dvqpsi_us : 0.70s CPU 0.71s WALL ( 96 calls)
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dvqpsi_us_on : 0.05s CPU 0.05s WALL ( 96 calls)
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cgsolve : 17.58s CPU 17.71s WALL ( 464 calls)
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ch_psi : 17.38s CPU 17.51s WALL ( 4820 calls)
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ch_psi : 17.38s CPU 17.51s WALL ( 4820 calls)
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h_psi : 16.10s CPU 16.18s WALL ( 4820 calls)
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last : 0.92s CPU 0.95s WALL ( 4820 calls)
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h_psi : 16.10s CPU 16.18s WALL ( 4820 calls)
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add_vuspsi : 0.29s CPU 0.28s WALL ( 4820 calls)
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incdrhoscf : 1.87s CPU 1.88s WALL ( 464 calls)
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addusdbec : 0.05s CPU 0.05s WALL ( 512 calls)
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drhodvus : 0.01s CPU 0.02s WALL ( 4 calls)
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General routines
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calbec : 0.71s CPU 0.73s WALL ( 12088 calls)
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fft : 0.59s CPU 0.58s WALL ( 873 calls)
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ffts : 0.08s CPU 0.11s WALL ( 366 calls)
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fftw : 17.96s CPU 17.97s WALL ( 61352 calls)
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davcio : 0.06s CPU 0.13s WALL ( 2382 calls)
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write_rec : 0.01s CPU 0.16s WALL ( 35 calls)
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PHONON : 32.32s CPU 32.80s WALL
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This run was terminated on: 16:33:22 8Nov2021
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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