From ddb2f68620a3d9d1996deca390f89e6bc8997087 Mon Sep 17 00:00:00 2001 From: Samuel Ponce Date: Fri, 12 Nov 2021 14:35:29 +0100 Subject: [PATCH] Image parallelization testing Following the QE dev meeting, addition of 1 test for the image parallelization in ph.x --- test-suite/jobconfig | 2 +- .../benchmark.out.git.inp=si.ph.in.args=8 | 1032 +++++++++++++++++ test-suite/ph_base/si.ph.in | 13 + test-suite/run-ph.sh | 21 +- 4 files changed, 1061 insertions(+), 7 deletions(-) create mode 100644 test-suite/ph_base/benchmark.out.git.inp=si.ph.in.args=8 create mode 100644 test-suite/ph_base/si.ph.in diff --git a/test-suite/jobconfig b/test-suite/jobconfig index 87c9d4f2e..5e3a40488 100644 --- a/test-suite/jobconfig +++ b/test-suite/jobconfig @@ -71,7 +71,7 @@ inputs_args = ('scf-dos-1.in' ,'1'), ('scf-dos-2.in' ,'2') [ph_base/] program = PH -inputs_args = ('c.scf.in', '1'), ('c.phG.in', '2'), ('ni.scf.in', '1'), ('ni.phX.in', '2'), ('si.scf.in', '1'), ('si.phG.in', '2'), ('si.phX.in', '2'), ('nipaw.scf.in', '1'), ('nipaw.phX.in', '2') +inputs_args = ('c.scf.in', '1'), ('c.phG.in', '2'), ('ni.scf.in', '1'), ('ni.phX.in', '2'), ('si.scf.in', '1'), ('si.phG.in', '2'), ('si.phX.in', '2'), ('si.ph.in', '8'), ('nipaw.scf.in', '1'), ('nipaw.phX.in', '2') [ph_metal/] program = PH diff --git a/test-suite/ph_base/benchmark.out.git.inp=si.ph.in.args=8 b/test-suite/ph_base/benchmark.out.git.inp=si.ph.in.args=8 new file mode 100644 index 000000000..681911ae9 --- /dev/null +++ b/test-suite/ph_base/benchmark.out.git.inp=si.ph.in.args=8 @@ -0,0 +1,1032 @@ + + Program PHONON v.6.8 starts on 12Nov2021 at 13:41:49 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 4 processors + + MPI processes distributed on 1 nodes + path-images division: nimage = 2 + R & G space division: proc/nbgrp/npool/nimage = 2 + 2168 MiB available memory on the printing compute node when the environment starts + + Waiting for input... + Reading input from standard input + + Reading xml data from directory: + + ./silicon.save/ + + IMPORTANT: XC functional enforced from input : + Exchange-correlation= PZ + ( 1 1 0 0 0 0 0) + Any further DFT definition will be discarded + Please, verify this is what you really want + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 126 126 42 1365 1365 264 + Max 127 127 43 1368 1368 267 + Sum 253 253 85 2733 2733 531 + + Using Slab Decomposition + + Reading collected, re-writing distributed wavefunctions + + + Dynamical matrices for ( 2, 2, 2) uniform grid of q-points + ( 3 q-points): + N xq(1) xq(2) xq(3) + 1 0.000000000 0.000000000 0.000000000 + 2 0.500000000 -0.500000000 0.500000000 + 3 0.000000000 -1.000000000 0.000000000 + + Saving dvscf to file. Distribute only q points, not irreducible represetations. + + Image parallelization. There are 2 images and ***** representations + The estimated total work is 56 self-consistent (scf) runs + I am image number 0 and my work is about 35 scf runs. I calculate: + q point number 1, representations: + 0 1 2 + q point number 2, representations: + 0 1 2 3 4 + + Calculation of q = 0.0000000 0.0000000 0.0000000 + + phonons of Si + + bravais-lattice index = 2 + lattice parameter (alat) = 10.2000 a.u. + unit-cell volume = 265.3020 (a.u.)^3 + number of atoms/cell = 2 + number of atomic types = 1 + kinetic-energy cut-off = 18.0000 Ry + charge density cut-off = 72.0000 Ry + convergence threshold = 1.0E-16 + beta = 0.7000 + number of iterations used = 4 + Exchange-correlation= PZ + ( 1 1 0 0 0 0 0) + + + celldm(1)= 10.20000 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 28.0800 tau( 1) = ( 0.00000 0.00000 0.00000 ) + 2 Si 28.0800 tau( 2) = ( 0.25000 0.25000 0.25000 ) + + Computing dynamical matrix for + q = ( 0.0000000 0.0000000 0.0000000 ) + + 49 Sym.Ops. (with q -> -q+G ) + + + G cutoff = 189.7462 ( 1365 G-vectors) FFT grid: ( 20, 20, 20) + number of k points= 10 + + PseudoPot. # 1 for Si read from file: + ../../pseudo/Si.pz-vbc.UPF + MD5 check sum: 9f25e6ff280f3123e9b3a84715b2e9c9 + Pseudo is Norm-conserving, Zval = 4.0 + Generated by new atomic code, or converted to UPF format + Using radial grid of 431 points, 2 beta functions with: + l(1) = 0 + l(2) = 1 + + Mode symmetry, O_h (m-3m) point group: + + + Electric field: + Dielectric constant + Born effective charges in two ways + + + Atomic displacements: + There are 2 irreducible representations + + Representation 1 3 modes - To be done + + Representation 2 3 modes - To be done + + + + Alpha used in Ewald sum = 0.7000 + PHONON : 0.06s CPU 0.06s WALL + + + Electric Fields Calculation + + iter # 1 total cpu time : 0.3 secs av.it.: 5.5 + thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.877E-07 + + iter # 2 total cpu time : 0.4 secs av.it.: 9.3 + thresh= 9.422E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.367E-08 + + iter # 3 total cpu time : 0.5 secs av.it.: 9.2 + thresh= 1.835E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.540E-10 + + iter # 4 total cpu time : 0.6 secs av.it.: 9.3 + thresh= 1.881E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.515E-12 + + iter # 5 total cpu time : 0.7 secs av.it.: 9.0 + thresh= 1.231E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.898E-15 + + iter # 6 total cpu time : 0.8 secs av.it.: 9.1 + thresh= 4.357E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.211E-17 + + End of electric fields calculation + + Dielectric constant in cartesian axis + + ( 13.806407780 0.000000000 -0.000000000 ) + ( 0.000000000 13.806407780 0.000000000 ) + ( -0.000000000 0.000000000 13.806407780 ) + + Effective charges (d Force / dE) in cartesian axis without acoustic sum rule applied (asr) + + atom 1 Si Mean Z*: -0.07569 + Ex ( -0.07569 0.00000 0.00000 ) + Ey ( 0.00000 -0.07569 0.00000 ) + Ez ( -0.00000 0.00000 -0.07569 ) + atom 2 Si Mean Z*: -0.07569 + Ex ( -0.07569 0.00000 0.00000 ) + Ey ( -0.00000 -0.07569 0.00000 ) + Ez ( 0.00000 0.00000 -0.07569 ) + + Effective charges Sum: Mean: -0.15137 + -0.15137 -0.00000 0.00000 + 0.00000 -0.15137 0.00000 + 0.00000 0.00000 -0.15137 + + Effective charges (d Force / dE) in cartesian axis with asr applied: + atom 1 Si Mean Z*: -0.00000 + E*x ( -0.00000 -0.00000 0.00000 ) + E*y ( 0.00000 0.00000 0.00000 ) + E*z ( -0.00000 0.00000 -0.00000 ) + atom 2 Si Mean Z*: 0.00000 + E*x ( 0.00000 0.00000 0.00000 ) + E*y ( -0.00000 0.00000 0.00000 ) + E*z ( 0.00000 0.00000 0.00000 ) + + + Representation # 1 modes # 1 2 3 + + Self-consistent Calculation + + iter # 1 total cpu time : 0.8 secs av.it.: 5.0 + thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.898E-07 + + iter # 2 total cpu time : 0.9 secs av.it.: 9.7 + thresh= 4.357E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.315E-09 + + iter # 3 total cpu time : 1.1 secs av.it.: 9.5 + thresh= 5.758E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.335E-11 + + iter # 4 total cpu time : 1.2 secs av.it.: 8.8 + thresh= 5.775E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.852E-14 + + iter # 5 total cpu time : 1.3 secs av.it.: 9.5 + thresh= 1.689E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.691E-16 + + iter # 6 total cpu time : 1.4 secs av.it.: 9.4 + thresh= 1.641E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.687E-18 + + End of self-consistent calculation + + Convergence has been achieved + + + Representation # 2 modes # 4 5 6 + + Self-consistent Calculation + + iter # 1 total cpu time : 1.5 secs av.it.: 4.9 + thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.333E-07 + + iter # 2 total cpu time : 1.6 secs av.it.: 9.3 + thresh= 3.651E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.771E-09 + + iter # 3 total cpu time : 1.7 secs av.it.: 9.1 + thresh= 6.907E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.399E-11 + + iter # 4 total cpu time : 1.8 secs av.it.: 8.8 + thresh= 6.632E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.631E-14 + + iter # 5 total cpu time : 1.9 secs av.it.: 9.4 + thresh= 3.103E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.279E-15 + + iter # 6 total cpu time : 2.0 secs av.it.: 9.1 + thresh= 3.576E-09 alpha_mix = 0.700 |ddv_scf|^2 = 7.847E-19 + + End of self-consistent calculation + + Convergence has been achieved + + Number of q in the star = 1 + List of q in the star: + 1 0.000000000 0.000000000 0.000000000 + + Dielectric constant in cartesian axis + + ( 13.806407780 0.000000000 -0.000000000 ) + ( 0.000000000 13.806407780 0.000000000 ) + ( -0.000000000 0.000000000 13.806407780 ) + + Effective charges (d Force / dE) in cartesian axis without acoustic sum rule applied (asr) + + atom 1 Si Mean Z*: -0.07569 + Ex ( -0.07569 0.00000 0.00000 ) + Ey ( 0.00000 -0.07569 0.00000 ) + Ez ( -0.00000 0.00000 -0.07569 ) + atom 2 Si Mean Z*: -0.07569 + Ex ( -0.07569 0.00000 0.00000 ) + Ey ( -0.00000 -0.07569 0.00000 ) + Ez ( 0.00000 0.00000 -0.07569 ) + + Effective charges Sum: Mean: -0.15137 + -0.15137 -0.00000 0.00000 + 0.00000 -0.15137 0.00000 + 0.00000 0.00000 -0.15137 + + Effective charges (d Force / dE) in cartesian axis with asr applied: + atom 1 Si Mean Z*: -0.00000 + E*x ( -0.00000 -0.00000 0.00000 ) + E*y ( 0.00000 0.00000 0.00000 ) + E*z ( -0.00000 0.00000 -0.00000 ) + atom 2 Si Mean Z*: 0.00000 + E*x ( 0.00000 0.00000 0.00000 ) + E*y ( -0.00000 0.00000 0.00000 ) + E*z ( 0.00000 0.00000 0.00000 ) + + Effective charges (d P / du) in cartesian axis + + atom 1 Si + Px ( -0.07568 -0.00000 0.00000 ) + Py ( 0.00000 -0.07568 -0.00000 ) + Pz ( -0.00000 0.00000 -0.07568 ) + atom 2 Si + Px ( -0.07568 -0.00000 0.00000 ) + Py ( -0.00000 -0.07568 0.00000 ) + Pz ( 0.00000 0.00000 -0.07568 ) + + Diagonalizing the dynamical matrix + + q = ( 0.000000000 0.000000000 0.000000000 ) + + ************************************************************************** + freq ( 1) = 0.126044 [THz] = 4.204389 [cm-1] + freq ( 2) = 0.126044 [THz] = 4.204389 [cm-1] + freq ( 3) = 0.126044 [THz] = 4.204389 [cm-1] + freq ( 4) = 15.294227 [THz] = 510.160483 [cm-1] + freq ( 5) = 15.294227 [THz] = 510.160483 [cm-1] + freq ( 6) = 15.294227 [THz] = 510.160483 [cm-1] + ************************************************************************** + + Mode symmetry, O_h (m-3m) point group: + + freq ( 1- 3) = 4.2 [cm-1] --> T_1u G_15 G_4- I + freq ( 4- 6) = 510.2 [cm-1] --> T_2g G_25' G_5+ R + + Calculation of q = 0.5000000 -0.5000000 0.5000000 + + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 126 126 48 1365 1365 322 + Max 127 127 49 1368 1368 323 + Sum 253 253 97 2733 2733 645 + + Using Slab Decomposition + + + Title: + phonons of Si + + + bravais-lattice index = 2 + lattice parameter (alat) = 10.2000 a.u. + unit-cell volume = 265.3020 (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 = 18.0000 Ry + charge density cutoff = 72.0000 Ry + Exchange-correlation= PZ + ( 1 1 0 0 0 0 0) + + celldm(1)= 10.200000 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.pz-vbc.UPF + MD5 check sum: 9f25e6ff280f3123e9b3a84715b2e9c9 + Pseudo is Norm-conserving, Zval = 4.0 + Generated by new atomic code, or converted to UPF format + Using radial grid of 431 points, 2 beta functions with: + l(1) = 0 + l(2) = 1 + + atomic species valence mass pseudopotential + Si 4.00 28.08000 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= 60 + cart. coord. in units 2pi/alat + k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0468750 + k( 2) = ( 0.6250000 -0.3750000 0.6250000), wk = 0.0000000 + k( 3) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0937500 + k( 4) = ( 0.6250000 -0.3750000 0.8750000), wk = 0.0000000 + k( 5) = ( 0.1250000 0.1250000 0.6250000), wk = 0.0937500 + k( 6) = ( 0.6250000 -0.3750000 1.1250000), wk = 0.0000000 + k( 7) = ( 0.1250000 0.1250000 0.8750000), wk = 0.0937500 + k( 8) = ( 0.6250000 -0.3750000 1.3750000), wk = 0.0000000 + k( 9) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0937500 + k( 10) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0000000 + k( 11) = ( 0.1250000 0.3750000 0.6250000), wk = 0.0937500 + k( 12) = ( 0.6250000 -0.1250000 1.1250000), wk = 0.0000000 + k( 13) = ( 0.1250000 0.3750000 0.8750000), wk = 0.0937500 + k( 14) = ( 0.6250000 -0.1250000 1.3750000), wk = 0.0000000 + k( 15) = ( 0.1250000 0.6250000 0.6250000), wk = 0.0937500 + k( 16) = ( 0.6250000 0.1250000 1.1250000), wk = 0.0000000 + k( 17) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0468750 + k( 18) = ( 0.8750000 -0.1250000 0.8750000), wk = 0.0000000 + k( 19) = ( 0.3750000 0.3750000 0.6250000), wk = 0.0937500 + k( 20) = ( 0.8750000 -0.1250000 1.1250000), wk = 0.0000000 + k( 21) = ( -0.1250000 0.1250000 -0.1250000), wk = 0.0156250 + k( 22) = ( 0.3750000 -0.3750000 0.3750000), wk = 0.0000000 + k( 23) = ( -0.1250000 0.1250000 -0.3750000), wk = 0.0468750 + k( 24) = ( 0.3750000 -0.3750000 0.1250000), wk = 0.0000000 + k( 25) = ( 0.3750000 0.1250000 -0.1250000), wk = 0.0468750 + k( 26) = ( 0.8750000 -0.3750000 0.3750000), wk = 0.0000000 + k( 27) = ( -0.1250000 0.1250000 -0.6250000), wk = 0.0468750 + k( 28) = ( 0.3750000 -0.3750000 -0.1250000), wk = 0.0000000 + k( 29) = ( 0.6250000 0.1250000 -0.1250000), wk = 0.0468750 + k( 30) = ( 1.1250000 -0.3750000 0.3750000), wk = 0.0000000 + k( 31) = ( -0.1250000 0.1250000 -0.8750000), wk = 0.0468750 + k( 32) = ( 0.3750000 -0.3750000 -0.3750000), wk = 0.0000000 + k( 33) = ( 0.8750000 0.1250000 -0.1250000), wk = 0.0468750 + k( 34) = ( 1.3750000 -0.3750000 0.3750000), wk = 0.0000000 + k( 35) = ( 0.3750000 -0.3750000 -0.1250000), wk = 0.0468750 + k( 36) = ( 0.8750000 -0.8750000 0.3750000), wk = 0.0000000 + k( 37) = ( -0.1250000 0.3750000 -0.3750000), wk = 0.0468750 + k( 38) = ( 0.3750000 -0.1250000 0.1250000), wk = 0.0000000 + k( 39) = ( 0.6250000 -0.3750000 -0.1250000), wk = 0.0937500 + k( 40) = ( 1.1250000 -0.8750000 0.3750000), wk = 0.0000000 + k( 41) = ( -0.1250000 0.3750000 -0.6250000), wk = 0.0937500 + k( 42) = ( 0.3750000 -0.1250000 -0.1250000), wk = 0.0000000 + k( 43) = ( 0.6250000 0.3750000 -0.1250000), wk = 0.0937500 + k( 44) = ( 1.1250000 -0.1250000 0.3750000), wk = 0.0000000 + k( 45) = ( 0.8750000 -0.3750000 -0.1250000), wk = 0.0937500 + k( 46) = ( 1.3750000 -0.8750000 0.3750000), wk = 0.0000000 + k( 47) = ( -0.1250000 0.3750000 -0.8750000), wk = 0.0937500 + k( 48) = ( 0.3750000 -0.1250000 -0.3750000), wk = 0.0000000 + k( 49) = ( 0.8750000 0.3750000 -0.1250000), wk = 0.0937500 + k( 50) = ( 1.3750000 -0.1250000 0.3750000), wk = 0.0000000 + k( 51) = ( 0.6250000 -0.6250000 -0.1250000), wk = 0.0468750 + k( 52) = ( 1.1250000 -1.1250000 0.3750000), wk = 0.0000000 + k( 53) = ( -0.1250000 0.6250000 -0.6250000), wk = 0.0468750 + k( 54) = ( 0.3750000 0.1250000 -0.1250000), wk = 0.0000000 + k( 55) = ( -0.3750000 0.3750000 -0.3750000), wk = 0.0156250 + k( 56) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0000000 + k( 57) = ( -0.3750000 0.3750000 -0.6250000), wk = 0.0468750 + k( 58) = ( 0.1250000 -0.1250000 -0.1250000), wk = 0.0000000 + k( 59) = ( 0.6250000 0.3750000 -0.3750000), wk = 0.0468750 + k( 60) = ( 1.1250000 -0.1250000 0.1250000), wk = 0.0000000 + + Dense grid: 2733 G-vectors FFT dimensions: ( 20, 20, 20) + + Estimated max dynamical RAM per process > 0.65 MB + + Estimated total dynamical RAM > 1.29 MB + + The potential is recalculated from file : + ./_ph0/silicon.q_2/silicon.save/charge-density + + Starting wfcs are 8 atomic wfcs + + Band Structure Calculation + Davidson diagonalization with overlap + + ethr = 1.25E-10, avg # of iterations = 11.6 + + total cpu time spent up to now is 0.2 secs + + End of band structure calculation + + k = 0.1250 0.1250 0.1250 ( 335 PWs) bands (ev): + + -5.6039 4.6467 5.9568 5.9568 + + k = 0.6250-0.3750 0.6250 ( 343 PWs) bands (ev): + + -3.3347 -0.5842 3.9340 4.6556 + + k = 0.1250 0.1250 0.3750 ( 338 PWs) bands (ev): + + -5.0584 3.0175 4.9012 4.9909 + + k = 0.6250-0.3750 0.8750 ( 340 PWs) bands (ev): + + -3.5491 0.3750 2.8565 4.2745 + + k = 0.1250 0.1250 0.6250 ( 337 PWs) bands (ev): + + -3.9883 1.3106 3.5165 3.9919 + + k = 0.6250-0.3750 1.1250 ( 340 PWs) bands (ev): + + -3.5491 0.3750 2.8565 4.2745 + + k = 0.1250 0.1250 0.8750 ( 343 PWs) bands (ev): + + -2.4615 -0.5936 2.7226 3.5069 + + k = 0.6250-0.3750 1.3750 ( 343 PWs) bands (ev): + + -3.3347 -0.5842 3.9340 4.6556 + + k = 0.1250 0.3750 0.3750 ( 341 PWs) bands (ev): + + -4.5395 1.5909 3.8905 5.4637 + + k = 0.6250-0.1250 0.8750 ( 347 PWs) bands (ev): + + -2.2719 -0.7033 2.0783 3.2106 + + k = 0.1250 0.3750 0.6250 ( 340 PWs) bands (ev): + + -3.5491 0.3750 2.8565 4.2745 + + k = 0.6250-0.1250 1.1250 ( 347 PWs) bands (ev): + + -2.2719 -0.7033 2.0783 3.2106 + + k = 0.1250 0.3750 0.8750 ( 347 PWs) bands (ev): + + -2.2719 -0.7033 2.0783 3.2106 + + k = 0.6250-0.1250 1.3750 ( 344 PWs) bands (ev): + + -2.8220 -0.4390 2.1614 4.3230 + + k = 0.1250 0.6250 0.6250 ( 344 PWs) bands (ev): + + -2.8220 -0.4390 2.1614 4.3230 + + k = 0.6250 0.1250 1.1250 ( 347 PWs) bands (ev): + + -2.2719 -0.7033 2.0783 3.2106 + + k = 0.3750 0.3750 0.3750 ( 350 PWs) bands (ev): + + -4.0849 0.2304 5.1432 5.1432 + + k = 0.8750-0.1250 0.8750 ( 343 PWs) bands (ev): + + -2.4615 -0.5936 2.7226 3.5069 + + k = 0.3750 0.3750 0.6250 ( 343 PWs) bands (ev): + + -3.3347 -0.5842 3.9340 4.6556 + + k = 0.8750-0.1250 1.1250 ( 343 PWs) bands (ev): + + -2.4615 -0.5936 2.7226 3.5069 + + k =-0.1250 0.1250-0.1250 ( 335 PWs) bands (ev): + + -5.6039 4.6467 5.9568 5.9568 + + k = 0.3750-0.3750 0.3750 ( 350 PWs) bands (ev): + + -4.0849 0.2304 5.1432 5.1432 + + k =-0.1250 0.1250-0.3750 ( 338 PWs) bands (ev): + + -5.0584 3.0175 4.9012 4.9909 + + k = 0.3750-0.3750 0.1250 ( 341 PWs) bands (ev): + + -4.5395 1.5909 3.8905 5.4637 + + k = 0.3750 0.1250-0.1250 ( 338 PWs) bands (ev): + + -5.0584 3.0175 4.9012 4.9909 + + k = 0.8750-0.3750 0.3750 ( 344 PWs) bands (ev): + + -2.8220 -0.4390 2.1614 4.3230 + + k =-0.1250 0.1250-0.6250 ( 337 PWs) bands (ev): + + -3.9883 1.3106 3.5165 3.9919 + + k = 0.3750-0.3750-0.1250 ( 341 PWs) bands (ev): + + -4.5395 1.5909 3.8905 5.4637 + + k = 0.6250 0.1250-0.1250 ( 337 PWs) bands (ev): + + -3.9883 1.3106 3.5165 3.9919 + + k = 1.1250-0.3750 0.3750 ( 344 PWs) bands (ev): + + -2.8220 -0.4390 2.1614 4.3230 + + k =-0.1250 0.1250-0.8750 ( 343 PWs) bands (ev): + + -2.4615 -0.5936 2.7226 3.5069 + + k = 0.3750-0.3750-0.3750 ( 350 PWs) bands (ev): + + -4.0849 0.2304 5.1432 5.1432 + + k = 0.8750 0.1250-0.1250 ( 343 PWs) bands (ev): + + -2.4615 -0.5936 2.7226 3.5069 + + k = 1.3750-0.3750 0.3750 ( 343 PWs) bands (ev): + + -3.3347 -0.5842 3.9340 4.6556 + + k = 0.3750-0.3750-0.1250 ( 341 PWs) bands (ev): + + -4.5395 1.5909 3.8905 5.4637 + + k = 0.8750-0.8750 0.3750 ( 337 PWs) bands (ev): + + -3.9883 1.3106 3.5165 3.9919 + + k =-0.1250 0.3750-0.3750 ( 341 PWs) bands (ev): + + -4.5395 1.5909 3.8905 5.4637 + + k = 0.3750-0.1250 0.1250 ( 338 PWs) bands (ev): + + -5.0584 3.0175 4.9012 4.9909 + + k = 0.6250-0.3750-0.1250 ( 340 PWs) bands (ev): + + -3.5491 0.3750 2.8565 4.2745 + + k = 1.1250-0.8750 0.3750 ( 337 PWs) bands (ev): + + -3.9883 1.3106 3.5165 3.9919 + + k =-0.1250 0.3750-0.6250 ( 340 PWs) bands (ev): + + -3.5491 0.3750 2.8565 4.2745 + + k = 0.3750-0.1250-0.1250 ( 338 PWs) bands (ev): + + -5.0584 3.0175 4.9012 4.9909 + + k = 0.6250 0.3750-0.1250 ( 340 PWs) bands (ev): + + -3.5491 0.3750 2.8565 4.2745 + + k = 1.1250-0.1250 0.3750 ( 347 PWs) bands (ev): + + -2.2719 -0.7033 2.0783 3.2106 + + k = 0.8750-0.3750-0.1250 ( 347 PWs) bands (ev): + + -2.2719 -0.7033 2.0783 3.2106 + + k = 1.3750-0.8750 0.3750 ( 340 PWs) bands (ev): + + -3.5491 0.3750 2.8565 4.2745 + + k =-0.1250 0.3750-0.8750 ( 347 PWs) bands (ev): + + -2.2719 -0.7033 2.0783 3.2106 + + k = 0.3750-0.1250-0.3750 ( 341 PWs) bands (ev): + + -4.5395 1.5909 3.8905 5.4637 + + k = 0.8750 0.3750-0.1250 ( 347 PWs) bands (ev): + + -2.2719 -0.7033 2.0783 3.2106 + + k = 1.3750-0.1250 0.3750 ( 340 PWs) bands (ev): + + -3.5491 0.3750 2.8565 4.2745 + + k = 0.6250-0.6250-0.1250 ( 344 PWs) bands (ev): + + -2.8220 -0.4390 2.1614 4.3230 + + k = 1.1250-1.1250 0.3750 ( 337 PWs) bands (ev): + + -3.9883 1.3106 3.5165 3.9919 + + k =-0.1250 0.6250-0.6250 ( 344 PWs) bands (ev): + + -2.8220 -0.4390 2.1614 4.3230 + + k = 0.3750 0.1250-0.1250 ( 338 PWs) bands (ev): + + -5.0584 3.0175 4.9012 4.9909 + + k =-0.3750 0.3750-0.3750 ( 350 PWs) bands (ev): + + -4.0849 0.2304 5.1432 5.1432 + + k = 0.1250-0.1250 0.1250 ( 335 PWs) bands (ev): + + -5.6039 4.6467 5.9568 5.9568 + + k =-0.3750 0.3750-0.6250 ( 343 PWs) bands (ev): + + -3.3347 -0.5842 3.9340 4.6556 + + k = 0.1250-0.1250-0.1250 ( 335 PWs) bands (ev): + + -5.6039 4.6467 5.9568 5.9568 + + k = 0.6250 0.3750-0.3750 ( 343 PWs) bands (ev): + + -3.3347 -0.5842 3.9340 4.6556 + + k = 1.1250-0.1250 0.1250 ( 343 PWs) bands (ev): + + -2.4615 -0.5936 2.7226 3.5069 + + highest occupied level (ev): 5.9568 + + Writing config to output data dir ./_ph0/silicon.q_2/silicon.save/ + + phonons of Si + + bravais-lattice index = 2 + lattice parameter (alat) = 10.2000 a.u. + unit-cell volume = 265.3020 (a.u.)^3 + number of atoms/cell = 2 + number of atomic types = 1 + kinetic-energy cut-off = 18.0000 Ry + charge density cut-off = 72.0000 Ry + convergence threshold = 1.0E-16 + beta = 0.7000 + number of iterations used = 4 + Exchange-correlation= PZ + ( 1 1 0 0 0 0 0) + + + celldm(1)= 10.20000 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 28.0800 tau( 1) = ( 0.00000 0.00000 0.00000 ) + 2 Si 28.0800 tau( 2) = ( 0.25000 0.25000 0.25000 ) + + Computing dynamical matrix for + q = ( 0.5000000 -0.5000000 0.5000000 ) + + 13 Sym.Ops. (with q -> -q+G ) + + + G cutoff = 189.7462 ( 1365 G-vectors) FFT grid: ( 20, 20, 20) + number of k points= 60 + + PseudoPot. # 1 for Si read from file: + ../../pseudo/Si.pz-vbc.UPF + MD5 check sum: 9f25e6ff280f3123e9b3a84715b2e9c9 + Pseudo is Norm-conserving, Zval = 4.0 + Generated by new atomic code, or converted to UPF format + Using radial grid of 431 points, 2 beta functions with: + l(1) = 0 + l(2) = 1 + + + Atomic displacements: + There are 4 irreducible representations + + Representation 1 1 modes - To be done + + Representation 2 1 modes - To be done + + Representation 3 2 modes - To be done + + Representation 4 2 modes - To be done + + + + Alpha used in Ewald sum = 0.7000 + PHONON : 2.02s CPU 2.22s WALL + + + + Representation # 1 mode # 1 + + Self-consistent Calculation + + iter # 1 total cpu time : 2.3 secs av.it.: 5.0 + thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.372E-05 + + iter # 2 total cpu time : 2.4 secs av.it.: 7.9 + thresh= 4.870E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.992E-05 + + iter # 3 total cpu time : 2.4 secs av.it.: 7.2 + thresh= 4.463E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.976E-09 + + iter # 4 total cpu time : 2.5 secs av.it.: 7.5 + thresh= 4.445E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.766E-11 + + iter # 5 total cpu time : 2.6 secs av.it.: 7.4 + thresh= 6.137E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.197E-13 + + iter # 6 total cpu time : 2.7 secs av.it.: 7.3 + thresh= 5.654E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.733E-15 + + iter # 7 total cpu time : 2.8 secs av.it.: 7.5 + thresh= 5.228E-09 alpha_mix = 0.700 |ddv_scf|^2 = 7.696E-18 + + End of self-consistent calculation + + Convergence has been achieved + + + Representation # 2 mode # 2 + + Self-consistent Calculation + + iter # 1 total cpu time : 2.8 secs av.it.: 5.5 + thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.935E-04 + + iter # 2 total cpu time : 2.9 secs av.it.: 8.0 + thresh= 1.984E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.262E-03 + + iter # 3 total cpu time : 3.0 secs av.it.: 7.1 + thresh= 3.552E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.708E-08 + + iter # 4 total cpu time : 3.1 secs av.it.: 8.0 + thresh= 1.926E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.545E-10 + + iter # 5 total cpu time : 3.2 secs av.it.: 8.1 + thresh= 2.923E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.842E-11 + + iter # 6 total cpu time : 3.2 secs av.it.: 7.4 + thresh= 8.272E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.092E-14 + + iter # 7 total cpu time : 3.3 secs av.it.: 7.9 + thresh= 2.845E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.113E-15 + + iter # 8 total cpu time : 3.4 secs av.it.: 7.7 + thresh= 6.414E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.062E-16 + + iter # 9 total cpu time : 3.5 secs av.it.: 7.6 + thresh= 1.750E-09 alpha_mix = 0.700 |ddv_scf|^2 = 4.739E-19 + + End of self-consistent calculation + + Convergence has been achieved + + + Representation # 3 modes # 3 4 + + Self-consistent Calculation + + iter # 1 total cpu time : 3.6 secs av.it.: 5.0 + thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.143E-06 + + iter # 2 total cpu time : 3.8 secs av.it.: 9.3 + thresh= 1.069E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.455E-08 + + iter # 3 total cpu time : 4.0 secs av.it.: 9.1 + thresh= 3.075E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.112E-10 + + iter # 4 total cpu time : 4.2 secs av.it.: 8.5 + thresh= 1.055E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.035E-13 + + iter # 5 total cpu time : 4.3 secs av.it.: 8.9 + thresh= 6.352E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.838E-15 + + iter # 6 total cpu time : 4.5 secs av.it.: 9.1 + thresh= 4.288E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.366E-17 + + End of self-consistent calculation + + Convergence has been achieved + + + Representation # 4 modes # 5 6 + + Self-consistent Calculation + + iter # 1 total cpu time : 4.7 secs av.it.: 4.8 + thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.310E-07 + + iter # 2 total cpu time : 4.8 secs av.it.: 9.1 + thresh= 3.620E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.397E-09 + + iter # 3 total cpu time : 5.0 secs av.it.: 9.0 + thresh= 4.896E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.866E-11 + + iter # 4 total cpu time : 5.2 secs av.it.: 8.5 + thresh= 8.869E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.334E-13 + + iter # 5 total cpu time : 5.4 secs av.it.: 9.1 + thresh= 3.653E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.813E-15 + + iter # 6 total cpu time : 5.6 secs av.it.: 9.3 + thresh= 4.258E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.084E-17 + + End of self-consistent calculation + + Convergence has been achieved + + Number of q in the star = 4 + List of q in the star: + 1 0.500000000 -0.500000000 0.500000000 + 2 0.500000000 0.500000000 -0.500000000 + 3 -0.500000000 -0.500000000 -0.500000000 + 4 0.500000000 -0.500000000 -0.500000000 + + Diagonalizing the dynamical matrix + + q = ( 0.500000000 -0.500000000 0.500000000 ) + + ************************************************************************** + freq ( 1) = 3.202540 [THz] = 106.825223 [cm-1] + freq ( 2) = 3.202540 [THz] = 106.825223 [cm-1] + freq ( 3) = 11.185263 [THz] = 373.100219 [cm-1] + freq ( 4) = 12.323188 [THz] = 411.057311 [cm-1] + freq ( 5) = 14.595300 [THz] = 486.846813 [cm-1] + freq ( 6) = 14.595300 [THz] = 486.846813 [cm-1] + ************************************************************************** + + init_run : 0.00s CPU 0.00s WALL ( 1 calls) + electrons : 0.22s CPU 0.23s WALL ( 1 calls) + + Called by init_run: + wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) + potinit : 0.00s CPU 0.00s WALL ( 1 calls) + hinit0 : 0.00s CPU 0.00s WALL ( 1 calls) + + Called by electrons: + c_bands : 0.22s CPU 0.23s WALL ( 1 calls) + v_of_rho : 0.00s CPU 0.00s WALL ( 2 calls) + + Called by c_bands: + init_us_2 : 0.02s CPU 0.02s WALL ( 1500 calls) + init_us_2:cp : 0.02s CPU 0.02s WALL ( 1500 calls) + cegterg : 0.19s CPU 0.20s WALL ( 60 calls) + + Called by *egterg: + cdiaghg : 0.02s CPU 0.02s WALL ( 758 calls) + h_psi : 3.52s CPU 3.84s WALL ( 17790 calls) + g_psi : 0.00s CPU 0.00s WALL ( 698 calls) + + Called by h_psi: + h_psi:calbec : 0.10s CPU 0.11s WALL ( 17790 calls) + vloc_psi : 3.33s CPU 3.63s WALL ( 17790 calls) + add_vuspsi : 0.06s CPU 0.07s WALL ( 17790 calls) + + General routines + calbec : 0.18s CPU 0.20s WALL ( 36152 calls) + fft : 0.02s CPU 0.02s WALL ( 290 calls) + ffts : 0.01s CPU 0.01s WALL ( 336 calls) + fftw : 3.78s CPU 4.12s WALL ( 156640 calls) + davcio : 0.04s CPU 0.05s WALL ( 8566 calls) + + Parallel routines + + PHONON : 5.14s CPU 5.58s WALL + + INITIALIZATION: + phq_setup : 0.00s CPU 0.00s WALL ( 2 calls) + phq_init : 0.01s CPU 0.01s WALL ( 2 calls) + + phq_init : 0.01s CPU 0.01s WALL ( 2 calls) + init_vloc : 0.00s CPU 0.00s WALL ( 2 calls) + init_us_1 : 0.00s CPU 0.00s WALL ( 2 calls) + init_us_2 : 0.02s CPU 0.02s WALL ( 1500 calls) + + DYNAMICAL MATRIX: + dynmat0 : 0.00s CPU 0.00s WALL ( 2 calls) + phqscf : 4.20s CPU 4.56s WALL ( 2 calls) + dynmatrix : 0.00s CPU 0.00s WALL ( 2 calls) + + phqscf : 4.20s CPU 4.56s WALL ( 2 calls) + solve_linter : 4.19s CPU 4.54s WALL ( 6 calls) + drhodv : 0.01s CPU 0.01s WALL ( 6 calls) + + dynmat0 : 0.00s CPU 0.00s WALL ( 2 calls) + dynmat_us : 0.00s CPU 0.00s WALL ( 2 calls) + d2ionq : 0.00s CPU 0.00s WALL ( 2 calls) + + dynmat_us : 0.00s CPU 0.00s WALL ( 2 calls) + + phqscf : 4.20s CPU 4.56s WALL ( 2 calls) + solve_linter : 4.19s CPU 4.54s WALL ( 6 calls) + + solve_linter : 4.19s CPU 4.54s WALL ( 6 calls) + dvqpsi_us : 0.09s CPU 0.10s WALL ( 300 calls) + sth_kernel : 4.32s CPU 4.71s WALL ( 46 calls) + apply_dpot_b : 0.32s CPU 0.35s WALL ( 1470 calls) + ortho : 0.01s CPU 0.01s WALL ( 1770 calls) + cgsolve : 3.68s CPU 4.02s WALL ( 1770 calls) + incdrhoscf : 0.38s CPU 0.42s WALL ( 1740 calls) + dv_of_drho : 0.02s CPU 0.02s WALL ( 94 calls) + mix_pot : 0.02s CPU 0.02s WALL ( 46 calls) + psymdvscf : 0.20s CPU 0.20s WALL ( 40 calls) + + dvqpsi_us : 0.09s CPU 0.10s WALL ( 300 calls) + dvqpsi_us_on : 0.01s CPU 0.01s WALL ( 300 calls) + + cgsolve : 3.68s CPU 4.02s WALL ( 1770 calls) + ch_psi : 3.58s CPU 3.90s WALL ( 16972 calls) + + ch_psi : 3.58s CPU 3.90s WALL ( 16972 calls) + h_psi : 3.52s CPU 3.84s WALL ( 17790 calls) + last : 0.19s CPU 0.21s WALL ( 16972 calls) + + h_psi : 3.52s CPU 3.84s WALL ( 17790 calls) + add_vuspsi : 0.06s CPU 0.07s WALL ( 17790 calls) + + incdrhoscf : 0.38s CPU 0.42s WALL ( 1740 calls) + + + General routines + calbec : 0.18s CPU 0.20s WALL ( 36152 calls) + fft : 0.02s CPU 0.02s WALL ( 290 calls) + ffts : 0.01s CPU 0.01s WALL ( 336 calls) + fftw : 3.78s CPU 4.12s WALL ( 156640 calls) + davcio : 0.04s CPU 0.05s WALL ( 8566 calls) + write_rec : 0.01s CPU 0.01s WALL ( 52 calls) + + + PHONON : 5.14s CPU 5.58s WALL + + + This run was terminated on: 13:41:54 12Nov2021 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/test-suite/ph_base/si.ph.in b/test-suite/ph_base/si.ph.in new file mode 100644 index 000000000..a6ad373f9 --- /dev/null +++ b/test-suite/ph_base/si.ph.in @@ -0,0 +1,13 @@ +phonons of Si + &inputph + tr2_ph=1.0d-16, + prefix='silicon', + epsil=.true., + ldisp=.true., + amass(1)=28.08, + fildyn='si.dyn.xml', + fildvscf='dvscf', + nq1=2, + nq2=2, + nq3=2 + / diff --git a/test-suite/run-ph.sh b/test-suite/run-ph.sh index 183653706..b40f916a0 100755 --- a/test-suite/run-ph.sh +++ b/test-suite/run-ph.sh @@ -10,18 +10,18 @@ if [[ $QE_USE_MPI == 1 ]]; then export PARA_PREFIX="mpirun -np ${TESTCODE_NPROCS}" - export PARA_SUFFIX=" " + export PARA_SUFFIX_image=" -nimage 2" else unset PARA_PREFIX - unset PARA_SUFFIX + unset PARA_SUFFIX_image fi # echo $0" "$@ if [[ "$1" == "1" ]] then echo "Running PW ..." -# echo "${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/pw.x ${PARA_SUFFIX} < $2 > $3 2> $4" - ${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/pw.x ${PARA_SUFFIX} < $2 > $3 2> $4 +# echo "${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/pw.x < $2 > $3 2> $4" + ${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/pw.x < $2 > $3 2> $4 if [[ -e CRASH ]] then cat $3 @@ -29,8 +29,8 @@ then elif [[ "$1" == "2" ]] then echo "Running PH ..." -# echo "${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/ph.x ${PARA_SUFFIX} < $2 > $3 2> $4" - ${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/ph.x ${PARA_SUFFIX} < $2 > $3 2> $4 +# echo "${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/ph.x < $2 > $3 2> $4" + ${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/ph.x < $2 > $3 2> $4 if [[ -e CRASH ]] then cat $3 @@ -80,5 +80,14 @@ then then cat $3 fi +elif [[ "$1" == "8" ]] +then + echo "Running PH ..." +# echo "${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/ph.x ${PARA_SUFFIX_image} < $2 > $3 2> $4" + ${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/ph.x ${PARA_SUFFIX_image} < $2 > $3 2> $4 + if [[ -e CRASH ]] + then + cat $3 + fi fi