Program PWSCF v.5.4.0 starts on 6Jul2017 at 15:56:31 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 256 processors R & G space division: proc/nbgrp/npool/nimage = 256 Reading input from scf.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 IMPORTANT: XC functional enforced from input : Exchange-correlation = HSE ( 1 4 12 4 0 0) EXX-fraction = 0.25 Any further DFT definition will be discarded Please, verify this is what you really want Message from routine setup : BEWARE: nonlinear core correction is not consistent with hybrid XC Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used ELPA distributed-memory algorithm (size of sub-group: 11* 11 procs) EXX: setup a grid of 9 q-points centered on each k-point (k+q)-points: 0.0000000 0.0000000 0.0000000 1 1 0.1924528 -0.3333194 0.0000000 2 1 -0.1924528 0.3333194 0.0000000 2 -1 0.1924528 0.3333194 0.0000000 5 -1 0.3849056 -0.0000000 0.0000000 3 1 0.0000000 0.6666387 0.0000000 4 1 -0.1924528 -0.3333194 0.0000000 5 1 -0.0000000 -0.6666387 0.0000000 4 -1 -0.3849056 0.0000000 0.0000000 3 -1 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 8 8 2 398 398 54 Max 9 9 3 415 415 65 Sum 2233 2233 595 103965 103965 14827 Generating pointlists ... new r_m : 0.0669 (alat units) 1.0993 (a.u.) for type 1 new r_m : 0.0685 (alat units) 1.1260 (a.u.) for type 2 new r_m : 0.0694 (alat units) 1.1408 (a.u.) for type 3 new r_m : 0.0669 (alat units) 1.0993 (a.u.) for type 4 new r_m : 0.0703 (alat units) 1.1550 (a.u.) for type 5 bravais-lattice index = 0 lattice parameter (alat) = 16.4399 a.u. unit-cell volume = 4681.3653 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 5 number of electrons = 99.00 (up: 50.00, down: 49.00) number of Kohn-Sham states= 60 kinetic-energy cutoff = 30.0000 Ry charge density cutoff = 120.0000 Ry cutoff for Fock operator = 120.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = HSE ( 1 4 12 4 0 0) EXX-fraction = 0.25 celldm(1)= 16.439927 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) = ( 0.866013 0.500021 0.000000 ) a(2) = ( 0.866013 -0.500021 0.000000 ) a(3) = ( 0.000000 0.000000 1.216550 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 0.577358 0.999958 0.000000 ) b(2) = ( 0.577358 -0.999958 0.000000 ) b(3) = ( 0.000000 0.000000 0.821996 ) PseudoPot. # 1 for C read from file: /home/rita/pseudo/C.pbe-van_ak.UPF MD5 check sum: 208ba58bdb8fe35738797ed1568e775a Pseudo is Ultrasoft, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 721 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800 PseudoPot. # 2 for C read from file: /home/rita/pseudo/C.pbe-van_ak.UPF MD5 check sum: 208ba58bdb8fe35738797ed1568e775a Pseudo is Ultrasoft, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 721 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800 PseudoPot. # 3 for B read from file: /home/rita/pseudo/B.pbe-n-van_ak.UPF MD5 check sum: 44325abe75095cf951b0d625b71cdc45 Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 781 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 8 coefficients, rinner = 1.100 1.100 1.100 PseudoPot. # 4 for N read from file: /home/rita/pseudo/N.pbe-van_ak.UPF MD5 check sum: 1179dd96bccda41bd78de041b702c012 Pseudo is Ultrasoft, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 729 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800 PseudoPot. # 5 for C read from file: /home/rita/pseudo/C.pbe-van_ak.UPF MD5 check sum: 208ba58bdb8fe35738797ed1568e775a Pseudo is Ultrasoft, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 721 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800 atomic species valence mass pseudopotential C1 4.00 12.00000 C ( 1.00) C2 4.00 12.00000 C ( 1.00) B 3.00 10.00000 B ( 1.00) N 5.00 14.00000 N ( 1.00) C 4.00 12.00000 C ( 1.00) Starting magnetic structure atomic species magnetization C1 0.000 C2 0.000 B 0.000 N 0.000 C 0.000 No symmetry found Cartesian axes site n. atom positions (alat units) 1 C2 tau( 1) = ( 0.0000016 0.0000024 0.0001149 ) 2 C1 tau( 2) = ( -0.0014470 0.1660447 0.0001149 ) 3 C1 tau( 3) = ( -0.1430637 -0.0842756 0.0000000 ) 4 C1 tau( 4) = ( 0.1445161 -0.0817659 0.0001149 ) 5 C1 tau( 5) = ( 0.4328300 -0.0817659 0.0001149 ) 6 C2 tau( 6) = ( 0.5773444 0.0000025 0.0001149 ) 7 C1 tau( 7) = ( 0.5787932 0.1660446 0.0000000 ) 8 C1 tau( 8) = ( 0.7204100 -0.0842755 0.0000000 ) 9 C tau( 9) = ( 1.1546865 0.0000039 0.0000001 ) 10 N tau( 10) = ( 0.2886731 -0.0076373 0.0000001 ) 11 N tau( 11) = ( 0.1411758 -0.2439596 0.0000000 ) 12 N tau( 12) = ( 0.4361703 -0.2439596 0.0000000 ) 13 N tau( 13) = ( 0.7282945 -0.2461883 0.0000001 ) 14 N tau( 14) = ( 0.5841610 -0.5003040 0.0000001 ) 15 N tau( 15) = ( 0.4366639 0.2442508 0.0000001 ) 16 N tau( 16) = ( 0.7150649 0.2538327 0.0000001 ) 17 N tau( 17) = ( 0.8591984 -0.0002830 0.0000001 ) 18 N tau( 18) = ( 1.0066955 -0.2557702 0.0000000 ) 19 B tau( 19) = ( 0.2886730 -0.3296996 0.0000000 ) 20 B tau( 20) = ( 0.5794318 -0.3321405 0.0000001 ) 21 B tau( 21) = ( 0.4361649 0.4148625 0.0000000 ) 22 B tau( 22) = ( 0.2886730 0.1642627 0.0000001 ) 23 B tau( 23) = ( 0.8639276 0.1678804 0.0000001 ) 24 B tau( 24) = ( 1.0071944 -0.0851585 0.0000000 ) number of k points= 5 Methfessel-Paxton smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1111111 k( 2) = ( 0.1924528 -0.3333194 0.0000000), wk = 0.2222222 k( 3) = ( 0.3849056 -0.0000000 0.0000000), wk = 0.2222222 k( 4) = ( -0.0000000 0.6666387 0.0000000), wk = 0.2222222 k( 5) = ( -0.1924528 -0.3333194 0.0000000), wk = 0.2222222 Dense grid: 103965 G-vectors FFT dimensions: ( 60, 60, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 50, 60) NL pseudopotentials 0.15 Mb ( 50, 192) Each V/rho on FFT grid 0.11 Mb ( 3600, 2) Each G-vector array 0.00 Mb ( 411) G-vector shells 0.00 Mb ( 210) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.18 Mb ( 50, 240) Each subspace H/S matrix 0.01 Mb ( 21, 21) Each matrix 0.18 Mb ( 192, 60) Arrays for rho mixing 0.44 Mb ( 3600, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms Check: negative starting charge=(component1): -0.001275 Check: negative starting charge=(component2): -0.001275 starting charge 98.99786, renormalised to 99.00000 negative rho (up, down): 1.275E-03 1.275E-03 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 4.2 secs per-process dynamical memory: 22.4 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 2.421E-04 2.255E-04 total cpu time spent up to now is 7.5 secs iteration # 2 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width