Program PW4GWW v.6.0 (svn rev. 13079) starts on 29Sep2020 at 18:31:27 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); 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 Reading data from directory: ./ch4.save Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) Any further DFT definition will be discarded Please, verify this is what you really want file H.pz-vbc.UPF: wavefunction(s) 1S renormalized G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 2869 2869 717 115313 115313 14363 nkstot= 1 after first init after g stuff after wfc waves after davcio bravais-lattice index = 1 lattice parameter (alat) = 15.0000 a.u. unit-cell volume = 3375.0000 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 5 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 160.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 15.000000 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) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for H read from file: ./H.pz-vbc.UPF MD5 check sum: b4742c37e165d3c4b97552e3cd66ffd5 Pseudo is Norm-conserving, Zval = 1.0 Generated by new atomic code, or converted to UPF format Using radial grid of 131 points, 0 beta functions with: PseudoPot. # 2 for C read from file: ./C.pz-vbc.UPF MD5 check sum: f697e42eaa1e52b77fcf7925dd36a1dd Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 269 points, 1 beta functions with: l(1) = 0 atomic species valence mass pseudopotential H 1.00 1.00000 H ( 1.00) C 4.00 12.00000 C ( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 H tau( 1) = ( 0.0798803 0.0798803 0.0798803 ) 2 H tau( 2) = ( -0.0798803 -0.0798803 0.0798803 ) 3 H tau( 3) = ( 0.0798803 -0.0798803 -0.0798803 ) 4 H tau( 4) = ( -0.0798803 0.0798803 -0.0798803 ) 5 C tau( 5) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 1 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 Dense grid: 57657 G-vectors FFT dimensions: ( 64, 64, 64) k = 0.0000 0.0000 0.0000 band energies (ev): -16.6119 -9.1111 -9.1111 -9.1111 -0.5651 highest occupied, lowest unoccupied level (ev): -9.1111 -0.5651 MAX_NGM: 7182 57657 KS energy: 1 -16.612448660132159 KS energy: 2 -9.1116107685529375 KS energy: 3 -9.1116104735929593 KS energy: 4 -9.1116109889229833 KS energy: 5 -0.56518610753209930 Routine energies_xc : 1 -14.310323680906833 Routine energies_xc : 2 -13.427177883378850 Routine energies_xc : 3 -13.427177048964044 Routine energies_xc : 4 -13.427177027040821 Routine energies_xc : 5 -2.0962170872828860 Routine energies_h : 1 67.235799086246871 Routine energies_h : 2 61.094694717053372 Routine energies_h : 3 61.094689953123726 Routine energies_h : 4 61.094690543444806 Routine energies_h : 5 4.9263476824201664 stop_clock: clock # 13 for h_psi not running Transform to real wfcs MATRIX BIG1 NRS 64 64 64 NRXS 64 64 64 Calculate grid MATRIX BIG2 MATRIX IIW 1 MATRIX JJW 1 Calculate US Out of matrix_wannier_gamma_big LOCALIZING WANNIER FUNCTIONS: Spread 234.04172013889465 212.59207030030950 Spread 234.85761414290576 234.04172013889465 Spread 234.86432056132611 234.85761414290576 Spread 234.86437145284503 234.86432056132611 Spread 234.86437154947936 234.86437145284503 Spread 234.86437155038769 234.86437154947936 Center Wannier: 14.205451694695816 14.205451408126931 14.205451408126931 Center Wannier: 14.205451114202054 0.79454864320191865 0.79454864320191865 Center Wannier: 0.79454860428794638 0.79454865951199460 0.79454865951199460 Center Wannier: 0.79454855315024309 14.205451433121933 14.205451433121933 USE RESTART: 1 Call initialize_fft_custom Planes per process (custom) : nr3t = 32 npp = 1 ncplane = 1 Proc/ planes cols G 1 1 1 1 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine ggent (2): too many g-vectors %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... -------------------------------------------------------------------------- MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD with errorcode 1. NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. You may or may not see output from other processes, depending on exactly when Open MPI kills them. --------------------------------------------------------------------------