Program PWSCF v.6.6 starts on 22Oct2020 at 13:24:40 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 & OpenMP), running on 512 processor cores Number of MPI processes: 16 Threads/MPI process: 32 MPI processes distributed on 4 nodes K-points division: npool = 2 R & G space division: proc/nbgrp/npool/nimage = 8 Fft bands division: nmany = 1 Reading input from hetero.PdPt.AA.2L.soc.nscf.in Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./hetero_PdPt_AA_2L/hetero_PdPt_AA_2L.save/ Atomic positions from file used, from input discarded -------------------------------------------- Parameters for DFT-D3 Dispersion Correction: -------------------------------------------- Reference C6 values for interpolation: atom Coordination number C6 S1 0.000 268.01 S1 0.995 261.99 S1 1.990 251.62 S2 0.000 268.01 S2 0.995 261.99 S2 1.990 251.62 Pd 0.000 1217.01 Pd 1.863 573.90 Pd 5.710 531.75 Pt 0.000 782.29 Pt 1.919 692.72 Pt 6.667 673.75 Values used: atom Coordination number R0_AB[au] C6 C8 Pt 6.190 3.168 673.75 70061.90 S1 3.252 3.128 251.62 12327.25 S1 3.555 3.128 251.62 12327.25 Pd 5.919 3.168 531.75 48720.73 S2 3.501 3.128 251.62 12327.25 S2 3.188 3.128 251.62 12327.25 Molecular C6 ( Ry / a.u.^6 ) = 12625.22 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 108 108 31 22071 22071 3417 Max 109 109 32 22091 22091 3448 Sum 871 871 253 176611 176611 27499 Using Slab Decomposition bravais-lattice index = 4 lattice parameter (alat) = 6.7504 a.u. unit-cell volume = 2237.2533 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 4 number of electrons = 60.00 number of Kohn-Sham states= 8000 kinetic-energy cutoff = 70.0000 Ry charge density cutoff = 280.0000 Ry Exchange-correlation= PBE ( 1 4 3 4 0 0 0) Non magnetic calculation with spin-orbit GPU acceleration is ACTIVE. GPU used by master process: Device Number: 0 Device name: Tesla V100-SXM2-16GB Compute capability : 70 Ratio of single to double precision performance : 2 Memory Clock Rate (KHz): 877000 Memory Bus Width (bits): 4096 Peak Memory Bandwidth (GB/s): 898.05 celldm(1)= 6.750440 celldm(2)= 0.000000 celldm(3)= 8.398240 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 8.398240 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 -0.000000 0.119073 ) PseudoPot. # 1 for Pt read from file: /m100/home/userexternal/lbastone/Pseudo/Pt.ONCV.FR.v4.upf MD5 check sum: 38b37cc9fce0bd1ebfe8ed3e237ab632 Pseudo is Norm-conserving + core correction, Zval = 18.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1374 points, 14 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 PseudoPot. # 2 for S read from file: /m100/home/userexternal/lbastone/Pseudo/S.ONCV.FR.v4.upf MD5 check sum: a7319d53700e7dada26ada44d0048388 Pseudo is Norm-conserving + core correction, Zval = 6.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1146 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 3 for Pd read from file: /m100/home/userexternal/lbastone/Pseudo/Pd.ONCV.FR.v4.upf MD5 check sum: be3bbc102036a849029d587ce4b31d2e Pseudo is Norm-conserving + core correction, Zval = 18.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1268 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 4 for S read from file: /m100/home/userexternal/lbastone/Pseudo/S.ONCV.FR.v4.upf MD5 check sum: a7319d53700e7dada26ada44d0048388 Pseudo is Norm-conserving + core correction, Zval = 6.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1146 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 atomic species valence mass pseudopotential Pt 18.00 78.00000 Pt( 1.00) S1 6.00 16.00000 S ( 1.00) Pd 18.00 46.00000 Pd( 1.00) S2 6.00 16.00000 S ( 1.00) 6 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 -5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 5 6 -4 inv. 180 deg rotation - cryst. axis [0,1,0] Cartesian axes site n. atom positions (alat units) 1 Pt tau( 1) = ( 0.0000000 0.0000000 3.5199299 ) 2 S1 tau( 2) = ( -0.0000000 0.5773503 3.1726081 ) 3 S1 tau( 3) = ( 0.5000000 0.2886751 3.8597861 ) 4 Pd tau( 4) = ( 0.0000000 0.0000000 4.8781245 ) 5 S2 tau( 5) = ( -0.0000000 0.5773503 4.5382571 ) 6 S2 tau( 6) = ( 0.5000000 0.2886751 5.2260144 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Pt tau( 1) = ( 0.0000000 0.0000000 0.4191271 ) 2 S1 tau( 2) = ( 0.3333333 0.6666667 0.3777706 ) 3 S1 tau( 3) = ( 0.6666667 0.3333333 0.4595946 ) 4 Pd tau( 4) = ( 0.0000000 0.0000000 0.5808508 ) 5 S2 tau( 5) = ( 0.3333333 0.6666667 0.5403819 ) 6 S2 tau( 6) = ( 0.6666667 0.3333333 0.6222749 ) number of k points= 7 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.1924501 0.0000000), wk = 0.1666667 k( 3) = ( 0.0000000 0.3849002 0.0000000), wk = 0.1666667 k( 4) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0833333 k( 5) = ( 0.1666667 0.2886751 0.0000000), wk = 0.1666667 k( 6) = ( 0.1666667 0.4811252 0.0000000), wk = 0.3333333 k( 7) = ( 0.3333333 0.5773503 0.0000000), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.1666667 0.0000000), wk = 0.1666667 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.1666667 k( 4) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0833333 k( 5) = ( 0.1666667 0.1666667 0.0000000), wk = 0.1666667 k( 6) = ( 0.1666667 0.3333333 0.0000000), wk = 0.3333333 k( 7) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0555556 Dense grid: 176611 G-vectors FFT dimensions: ( 36, 36, 320) Dynamical RAM for wfc: 675.05 MB Dynamical RAM for wfc (w. buffer): 675.05 MB Dynamical RAM for str. fact: 1.35 MB Dynamical RAM for local pot: 0.00 MB Dynamical RAM for nlocal pot: 9.79 MB Dynamical RAM for qrad: 37.62 MB Dynamical RAM for rho,v,vnew: 8.79 MB Dynamical RAM for G-vectors: 1.43 MB Dynamical RAM for h,s,v(r/c): 11718.75 MB Dynamical RAM for : 56.64 MB Dynamical RAM for psi: 1350.10 MB Dynamical RAM for hpsi: 1350.10 MB Dynamical RAM for wfcinit/wfcrot: 2477.48 MB Estimated static dynamical RAM per process > 738.87 MB Estimated max dynamical RAM per process > 14.86 GB Estimated total dynamical RAM > 237.73 GB Really copied psic H->D Really copied psic_nc H->D Really copied mill H->D Really copied g H->D Really copied gg H->D Really copied wg H->D Really copied fcoef H->D Really copied eigts1 H->D Really copied eigts2 H->D Really copied eigts3 H->D The potential is recalculated from file : ./hetero_PdPt_AA_2L/hetero_PdPt_AA_2L.save/charge-density Starting wfcs are 70 randomized atomic wfcs + 7930 random wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 of 4 on this pool Really copied g2kin H->D Really copied evc H->D Really copied et H->D Really copied vrs H->D 2 total processes killed (some possibly by mpirun during cleanup)