Program PWSCF v.7.1 starts on 23Sep2022 at 16: 3:59 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 1 processors MPI processes distributed on 1 nodes 36037 MiB available memory on the printing compute node when the environment starts Waiting for input... Reading input from standard input 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) = 4 IMPORTANT: XC functional enforced from input : Exchange-correlation= SCAN ( 0 0 0 0 0 263 267) Any further DFT definition will be discarded Please, verify this is what you really want Message from routine setup: using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 14965 4997 1381 1142271 219807 32297 Using Slab Decomposition bravais-lattice index = 0 lattice parameter (alat) = 10.9831 a.u. unit-cell volume = 2505.1794 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 4 number of electrons = 164.00 number of Kohn-Sham states= 98 kinetic-energy cutoff = 75.0000 Ry charge density cutoff = 900.0000 Ry scf convergence threshold = 1.0E-06 mixing beta = 0.5000 number of iterations used = 8 plain mixing Exchange-correlation= SCAN ( 0 0 0 0 0 263 267) celldm(1)= 10.983088 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) = ( 0.000000 0.000000 1.000000 ) a(2) = ( 0.000000 1.732622 0.000000 ) a(3) = ( -1.091344 0.000000 -0.333241 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -0.305349 0.000000 1.000000 ) b(2) = ( 0.000000 0.577160 0.000000 ) b(3) = ( -0.916302 0.000000 0.000000 ) PseudoPot. # 1 for S read from file: /home/milesj/qe-7.0_cp/pseudo/S_sol_stringent.upf MD5 check sum: 501737efeeef1fb1c631cda521d4e019 Pseudo is Norm-conserving + core correction, Zval = 6.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1146 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 PseudoPot. # 2 for P read from file: /home/milesj/qe-7.0_cp/pseudo/P_sol_stringent.upf MD5 check sum: 01a9ca108bddb30ed704f3e6213c066a Pseudo is Norm-conserving + core correction, Zval = 5.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1298 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 PseudoPot. # 3 for Ni read from file: /home/milesj/qe-7.0_cp/pseudo/Ni_sol_stringent.upf MD5 check sum: 34b7495d30b256e22ac4f82bd90040a5 Pseudo is Norm-conserving + core correction, Zval = 18.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1356 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 PseudoPot. # 4 for Ni read from file: /home/milesj/qe-7.0_cp/pseudo/Ni_sol_stringent.upf MD5 check sum: 34b7495d30b256e22ac4f82bd90040a5 Pseudo is Norm-conserving + core correction, Zval = 18.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1356 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 atomic species valence mass pseudopotential S 6.00 32.06500 S ( 1.00) P 5.00 30.97376 P ( 1.00) Ni1 18.00 58.69340 Ni( 1.00) Ni2 18.00 58.69340 Ni( 1.00) Starting magnetic structure atomic species magnetization S 0.000 P 0.000 Ni1 0.500 Ni2 -0.500 4 Sym. Ops., with inversion, found ( 2 have fractional translation) Cartesian axes site n. atom positions (alat units) 1 Ni1 tau( 1) = ( 0.0000000 0.5769632 0.0000000 ) 2 Ni2 tau( 2) = ( 0.0000000 1.1556590 0.0000000 ) 3 Ni2 tau( 3) = ( 0.0000000 1.4432743 0.5000000 ) 4 Ni1 tau( 4) = ( 0.0000000 0.2893479 0.5000000 ) 5 P tau( 5) = ( -0.9047239 0.0000000 0.6667434 ) 6 P tau( 6) = ( -0.1866198 0.0000000 0.0000158 ) 7 P tau( 7) = ( -0.9047239 0.8663111 0.1667434 ) 8 P tau( 8) = ( -0.1866198 0.8663111 0.5000158 ) 9 S tau( 9) = ( -0.8217818 0.0000000 -0.0019303 ) 10 S tau( 10) = ( -0.2695619 0.0000000 0.6686895 ) 11 S tau( 11) = ( -0.8217818 0.8663111 0.4980697 ) 12 S tau( 12) = ( -0.2695619 0.8663111 0.1686895 ) 13 S tau( 13) = ( -0.8206905 0.2876153 0.5014030 ) 14 S tau( 14) = ( -0.8206905 1.4450069 0.5014030 ) 15 S tau( 15) = ( -0.2706532 1.4450069 0.1653563 ) 16 S tau( 16) = ( -0.2706532 0.2876153 0.1653563 ) 17 S tau( 17) = ( -0.8206905 1.1539264 0.0014030 ) 18 S tau( 18) = ( -0.8206905 0.5786958 0.0014030 ) 19 S tau( 19) = ( -0.2706532 0.5786958 0.6653563 ) 20 S tau( 20) = ( -0.2706532 1.1539264 0.6653563 ) number of k points= 170 Gaussian smearing, width (Ry)= 0.0100 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 1142271 G-vectors FFT dimensions: ( 108, 192, 120) Smooth grid: 219807 G-vectors FFT dimensions: ( 64, 108, 72) Estimated max dynamical RAM per process > 16.03 GB WARNING: libxc functional with ID 263 depends on external parameters: check the user_guide of QE if you need to modify them or to check their default values. Generating pointlists ... new r_m : 0.1409 (alat units) 1.5474 (a.u.) for type 1 new r_m : 0.1409 (alat units) 1.5474 (a.u.) for type 2 new r_m : 0.1771 (alat units) 1.9451 (a.u.) for type 3 new r_m : 0.1771 (alat units) 1.9451 (a.u.) for type 4 Initial potential from superposition of free atoms starting charge 163.9983, renormalised to 164.0000 Starting wfcs are 104 randomized atomic wfcs total cpu time spent up to now is 1831.2 secs Self-consistent Calculation iteration # 1 ecut= 75.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = RANK 0 PID 32034 RUNNING AT tempo003 = EXIT STATUS: 174 ===================================================================================