Program PWSCF v.5.0.2 (svn rev. 9656) starts on 29Jun2014 at 3:46:27 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.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 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 Waiting for input... Reading input from standard input 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 322 322 112 3744 3744 780 Max 323 323 113 3745 3745 781 Sum 1289 1289 449 14979 14979 3121 bravais-lattice index = 14 lattice parameter (alat) = 18.9721 a.u. unit-cell volume = 366.7108 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 16.00 number of Kohn-Sham states= 8 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 180.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 nstep = 50 celldm(1)= 18.972094 celldm(2)= 0.249014 celldm(3)= 0.249014 celldm(4)= -0.500000 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 0.249014 0.000000 ) a(3) = ( 0.000000 -0.124507 0.215652 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 4.015840 2.318546 ) b(3) = ( 0.000000 0.000000 4.637093 ) PseudoPot. # 1 for C read from file: /home/khalid/Software/pseudo/C.pz-vbc.UPF MD5 check sum: ab53dd623bfeb79c5a7b057bc96eae20 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 PseudoPot. # 2 for B read from file: /home/khalid/Software/pseudo/B.pz-vbc.UPF MD5 check sum: b59596b5d63edeea6a2b3a0beace49c5 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 157 points, 1 beta functions with: l(1) = 0 PseudoPot. # 3 for N read from file: /home/khalid/Software/pseudo/N.pz-vbc.UPF MD5 check sum: f7a51f6f78412844d17f6e69b370b417 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 161 points, 1 beta functions with: l(1) = 0 atomic species valence mass pseudopotential C 4.00 12.01070 C ( 1.00) B 3.00 10.81100 B ( 1.00) N 5.00 14.00670 N ( 1.00) No symmetry found Cartesian axes site n. atom positions (alat units) 1 N tau( 1) = ( 0.1757300 -0.0000012 0.1437690 ) 2 B tau( 2) = ( 0.1759200 0.1245082 0.0718834 ) 3 C tau( 3) = ( 0.4218300 -0.0000037 0.0000022 ) 4 C tau( 4) = ( 0.4217700 0.1245007 0.0718877 ) number of k points= 900 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 14979 G-vectors FFT dimensions: ( 81, 24, 24) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 478, 8) NL pseudopotentials 0.03 Mb ( 478, 4) Each V/rho on FFT grid 0.18 Mb ( 11664) Each G-vector array 0.03 Mb ( 3745) G-vector shells 0.03 Mb ( 3745) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.23 Mb ( 478, 32) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.00 Mb ( 4, 8) Arrays for rho mixing 1.42 Mb ( 11664, 8) Initial potential from superposition of free atoms Check: negative starting charge= -0.001295 starting charge 15.99963, renormalised to 16.00000 negative rho (up, down): 0.129E-02 0.000E+00 Starting wfc are 16 randomized atomic wfcs total cpu time spent up to now is 46.9 secs per-process dynamical memory: 6.1 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 0.325E-03 0.000E+00 total cpu time spent up to now is 114.6 secs total energy = -48.21304207 Ry Harris-Foulkes estimate = -48.52593271 Ry estimated scf accuracy < 0.48381883 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-03, avg # of iterations = 3.4 negative rho (up, down): 0.624E-04 0.000E+00 total cpu time spent up to now is 167.6 secs total energy = -48.28004262 Ry Harris-Foulkes estimate = -48.41300376 Ry estimated scf accuracy < 0.23960161 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-03, avg # of iterations = 3.0 negative rho (up, down): 0.558E-05 0.000E+00 total cpu time spent up to now is 220.2 secs total energy = -48.34169171 Ry Harris-Foulkes estimate = -48.35900520 Ry estimated scf accuracy < 0.03178597 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-04, avg # of iterations = 2.8 total cpu time spent up to now is 269.3 secs total energy = -48.34918912 Ry Harris-Foulkes estimate = -48.35069845 Ry estimated scf accuracy < 0.00289008 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-05, avg # of iterations = 2.7 total cpu time spent up to now is 321.2 secs total energy = -48.34989964 Ry Harris-Foulkes estimate = -48.34994255 Ry estimated scf accuracy < 0.00010598 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.62E-07, avg # of iterations = 2.7 total cpu time spent up to now is 374.6 secs total energy = -48.34992896 Ry Harris-Foulkes estimate = -48.34993242 Ry estimated scf accuracy < 0.00000728 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.55E-08, avg # of iterations = 2.3 total cpu time spent up to now is 422.8 secs total energy = -48.34993066 Ry Harris-Foulkes estimate = -48.34993148 Ry estimated scf accuracy < 0.00000199 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-08, avg # of iterations = 2.0 total cpu time spent up to now is 473.2 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. ! total energy = -48.34993081 Ry Harris-Foulkes estimate = -48.34993111 Ry estimated scf accuracy < 0.00000022 Ry The total energy is the sum of the following terms: one-electron contribution = -154.62061347 Ry hartree contribution = 82.88414909 Ry xc contribution = -14.19703238 Ry ewald contribution = 37.58356594 Ry convergence has been achieved in 8 iterations Forces acting on atoms (Ry/au): atom 1 type 3 force = -0.03073581 0.00004123 -0.00003412 atom 2 type 2 force = -0.01599198 -0.00004208 0.00003461 atom 3 type 1 force = 0.02904082 -0.00004853 0.00005015 atom 4 type 1 force = 0.01768697 0.00004938 -0.00005063 Total force = 0.048545 Total SCF correction = 0.000806 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -272.76 -0.00104828 0.00000001 -0.00000002 -154.21 0.00 -0.00 0.00000001 -0.00225725 0.00000009 0.00 -332.05 0.01 -0.00000002 0.00000009 -0.00225706 -0.00 0.01 -332.03 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 enthalpy new = -48.3499308108 Ry new trust radius = 0.2161286042 bohr new conv_thr = 0.0000010000 Ry new unit-cell volume = 317.93589 a.u.^3 ( 47.11324 Ang^3 ) CELL_PARAMETERS (alat= 18.97209448) 0.973793103 0.000000185 -0.000000451 0.000000046 0.234961715 0.000000554 -0.000000120 -0.117480377 0.203483559 ATOMIC_POSITIONS (crystal) N 0.174109947 0.333334557 0.666661659 B 0.175077079 0.666665322 0.333338460 C 0.423360712 -0.000014145 0.000022257 C 0.422702262 0.666654265 0.333337624 Writing output data file GBN1.save Check: negative starting charge= -0.001295 NEW-OLD atomic charge density approx. for the potential NEW k-points: (use verbosity='high' to print them) Check: negative starting charge= -0.000717 negative rho (up, down): 0.616E-02 0.000E+00 extrapolated charge 13.54548, renormalised to 16.00000 total cpu time spent up to now is 478.0 secs per-process dynamical memory: 6.2 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.00E-06, avg # of iterations = 14.7 negative rho (up, down): 0.214E-02 0.000E+00 total cpu time spent up to now is 647.6 secs total energy = -46.32526967 Ry Harris-Foulkes estimate = -71.87277935 Ry estimated scf accuracy < 1.56496426 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.78E-03, avg # of iterations = 5.9 total cpu time spent up to now is 724.3 secs total energy = -45.47633807 Ry Harris-Foulkes estimate = -51.36530712 Ry estimated scf accuracy < 28.58356357 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.78E-03, avg # of iterations = 4.7 total cpu time spent up to now is 789.9 secs total energy = -48.14184488 Ry Harris-Foulkes estimate = -48.47757589 Ry estimated scf accuracy < 1.29022410 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.06E-03, avg # of iterations = 2.9 total cpu time spent up to now is 833.6 secs total energy = -48.30626432 Ry Harris-Foulkes estimate = -48.35959534 Ry estimated scf accuracy < 0.40867373 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-03, avg # of iterations = 1.4 total cpu time spent up to now is 873.6 secs total energy = -48.36518448 Ry Harris-Foulkes estimate = -48.38920293 Ry estimated scf accuracy < 0.17776774 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-03, avg # of iterations = 1.0 total cpu time spent up to now is 913.0 secs total energy = -48.35325012 Ry Harris-Foulkes estimate = -48.37751907 Ry estimated scf accuracy < 0.09865867 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.17E-04, avg # of iterations = 1.8 total cpu time spent up to now is 954.9 secs total energy = -48.36681929 Ry Harris-Foulkes estimate = -48.36911689 Ry estimated scf accuracy < 0.02171380 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-04, avg # of iterations = 1.4 total cpu time spent up to now is 996.0 secs total energy = -48.37208198 Ry Harris-Foulkes estimate = -48.37377323 Ry estimated scf accuracy < 0.01204812 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.53E-05, avg # of iterations = 1.0 total cpu time spent up to now is 1035.4 secs total energy = -48.37154305 Ry Harris-Foulkes estimate = -48.37356273 Ry estimated scf accuracy < 0.00621455 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.88E-05, avg # of iterations = 2.0 total cpu time spent up to now is 1083.3 secs total energy = -48.37548292 Ry Harris-Foulkes estimate = -48.37558150 Ry estimated scf accuracy < 0.00049414 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-06, avg # of iterations = 1.8 total cpu time spent up to now is 1125.2 secs total energy = -48.38553058 Ry Harris-Foulkes estimate = -48.38554592 Ry estimated scf accuracy < 0.00021159 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-06, avg # of iterations = 1.0 total cpu time spent up to now is 1165.5 secs total energy = -48.38554302 Ry Harris-Foulkes estimate = -48.38553690 Ry estimated scf accuracy < 0.00015886 Ry iteration # 13 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.93E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1202.9 secs total energy = -48.38554365 Ry Harris-Foulkes estimate = -48.38554485 Ry estimated scf accuracy < 0.00012119 Ry iteration # 14 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.57E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1242.7 secs total energy = -48.38554476 Ry Harris-Foulkes estimate = -48.38554599 Ry estimated scf accuracy < 0.00005748 Ry iteration # 15 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1281.5 secs total energy = -48.38554572 Ry Harris-Foulkes estimate = -48.38554524 Ry estimated scf accuracy < 0.00004695 Ry iteration # 16 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1321.2 secs total energy = -48.38554963 Ry Harris-Foulkes estimate = -48.38554603 Ry estimated scf accuracy < 0.00003722 Ry iteration # 17 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-07, avg # of iterations = 2.6 total cpu time spent up to now is 1367.0 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. ! total energy = -48.38555709 Ry Harris-Foulkes estimate = -48.38555707 Ry estimated scf accuracy < 0.00000058 Ry The total energy is the sum of the following terms: one-electron contribution = -165.19806086 Ry hartree contribution = 88.82865509 Ry xc contribution = -14.69877782 Ry ewald contribution = 42.68262650 Ry convergence has been achieved in 17 iterations Forces acting on atoms (Ry/au): atom 1 type 3 force = -0.03041410 -0.00004382 0.00007548 atom 2 type 2 force = -0.02409006 0.00004318 -0.00007255 atom 3 type 1 force = 0.02873682 0.00007796 -0.00009441 atom 4 type 1 force = 0.02576734 -0.00007733 0.00009148 Total force = 0.054728 Total SCF correction = 0.001926 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 98.38 -0.00085088 0.00000003 -0.00000004 -125.17 0.00 -0.01 0.00000003 0.00142917 -0.00000032 0.00 210.24 -0.05 -0.00000004 -0.00000032 0.00142804 -0.01 -0.05 210.07 number of scf cycles = 2 number of bfgs steps = 1 enthalpy old = -48.3499308108 Ry enthalpy new = -48.3855570892 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0663954120 bohr new conv_thr = 0.0000003041 Ry new unit-cell volume = 324.48977 a.u.^3 ( 48.08442 Ang^3 ) CELL_PARAMETERS (alat= 18.97209448) 0.957885175 0.000000701 -0.000001047 0.000000180 0.239336285 -0.000000711 -0.000000324 -0.119668758 0.207268792 ATOMIC_POSITIONS (crystal) N 0.172851772 0.333334972 0.666673097 B 0.174123775 0.666665044 0.333327513 C 0.424549501 -0.000011254 0.000008131 C 0.423724951 0.666651238 0.333351259 Writing output data file GBN1.save Check: negative starting charge= -0.000717 NEW-OLD atomic charge density approx. for the potential NEW k-points: (use verbosity='high' to print them) Check: negative starting charge= -0.000508 negative rho (up, down): 0.108E-02 0.000E+00 extrapolated charge 16.32315, renormalised to 16.00000 total cpu time spent up to now is 1371.2 secs per-process dynamical memory: 6.5 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 6.1 total cpu time spent up to now is 1467.5 secs total energy = -48.24938094 Ry Harris-Foulkes estimate = -45.45206343 Ry estimated scf accuracy < 0.12324805 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.70E-04, avg # of iterations = 3.1 total cpu time spent up to now is 1529.7 secs total energy = -48.37511143 Ry Harris-Foulkes estimate = -48.53488532 Ry estimated scf accuracy < 0.40646693 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.70E-04, avg # of iterations = 2.1 total cpu time spent up to now is 1579.0 secs total energy = -48.40442449 Ry Harris-Foulkes estimate = -48.41479143 Ry estimated scf accuracy < 0.04515016 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-04, avg # of iterations = 1.0 total cpu time spent up to now is 1618.5 secs total energy = -48.40065815 Ry Harris-Foulkes estimate = -48.40605615 Ry estimated scf accuracy < 0.02037857 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-04, avg # of iterations = 2.0 total cpu time spent up to now is 1661.9 secs total energy = -48.40191674 Ry Harris-Foulkes estimate = -48.40216264 Ry estimated scf accuracy < 0.00473172 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-05, avg # of iterations = 1.0 total cpu time spent up to now is 1701.2 secs total energy = -48.40022571 Ry Harris-Foulkes estimate = -48.40199284 Ry estimated scf accuracy < 0.00441502 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-05, avg # of iterations = 2.0 total cpu time spent up to now is 1747.2 secs total energy = -48.40060206 Ry Harris-Foulkes estimate = -48.40073999 Ry estimated scf accuracy < 0.00034719 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-06, avg # of iterations = 2.2 total cpu time spent up to now is 1797.1 secs total energy = -48.40066374 Ry Harris-Foulkes estimate = -48.40067067 Ry estimated scf accuracy < 0.00002172 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-07, avg # of iterations = 3.3 total cpu time spent up to now is 1855.9 secs total energy = -48.40066159 Ry Harris-Foulkes estimate = -48.40067629 Ry estimated scf accuracy < 0.00003146 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-07, avg # of iterations = 2.0 total cpu time spent up to now is 1903.8 secs total energy = -48.40066628 Ry Harris-Foulkes estimate = -48.40066649 Ry estimated scf accuracy < 0.00000042 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1963.5 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. ! total energy = -48.40066644 Ry Harris-Foulkes estimate = -48.40066646 Ry estimated scf accuracy < 0.00000002 Ry The total energy is the sum of the following terms: one-electron contribution = -153.39538481 Ry hartree contribution = 82.82478886 Ry xc contribution = -14.54473106 Ry ewald contribution = 36.71466057 Ry convergence has been achieved in 11 iterations Forces acting on atoms (Ry/au): atom 1 type 3 force = -0.03231382 0.00001884 -0.00007713 atom 2 type 2 force = -0.02601121 -0.00001979 0.00007688 atom 3 type 1 force = 0.03052206 -0.00005995 0.00008238 atom 4 type 1 force = 0.02780296 0.00006090 -0.00008213 Total force = 0.058527 Total SCF correction = 0.000481 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -28.57 -0.00070876 0.00000001 0.00000000 -104.26 0.00 0.00 0.00000001 0.00006242 0.00000026 0.00 9.18 0.04 0.00000000 0.00000026 0.00006363 0.00 0.04 9.36 number of scf cycles = 3 number of bfgs steps = 2 enthalpy old = -48.3855570892 Ry enthalpy new = -48.4006664450 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.1340619424 bohr new conv_thr = 0.0000003231 Ry new unit-cell volume = 316.59182 a.u.^3 ( 46.91407 Ang^3 ) CELL_PARAMETERS (alat= 18.97209448) 0.922241008 0.000001252 -0.000001297 0.000000325 0.240927188 0.000000717 -0.000000461 -0.120462973 0.208652152 ATOMIC_POSITIONS (crystal) N 0.169605228 0.333328317 0.666653403 B 0.171597022 0.666671450 0.333347453 C 0.427616310 -0.000013540 0.000028387 C 0.426431439 0.666653773 0.333330757 Writing output data file GBN1.save Check: negative starting charge= -0.000508 NEW-OLD atomic charge density approx. for the potential NEW k-points: (use verbosity='high' to print them) Check: negative starting charge= -0.000521 negative rho (up, down): 0.293E-02 0.000E+00 extrapolated charge 15.60086, renormalised to 16.00000 total cpu time spent up to now is 1967.7 secs per-process dynamical memory: 6.5 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 7.9 negative rho (up, down): 0.560E-03 0.000E+00 total cpu time spent up to now is 2065.7 secs total energy = -48.32763301 Ry Harris-Foulkes estimate = -51.69886739 Ry estimated scf accuracy < 0.06055253 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.78E-04, avg # of iterations = 3.3 negative rho (up, down): 0.102E-03 0.000E+00 total cpu time spent up to now is 2126.2 secs total energy = -48.39364780 Ry Harris-Foulkes estimate = -48.49819891 Ry estimated scf accuracy < 0.30706763 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.78E-04, avg # of iterations = 2.9 negative rho (up, down): 0.403E-04 0.000E+00 total cpu time spent up to now is 2176.9 secs total energy = -48.41435022 Ry Harris-Foulkes estimate = -48.42202296 Ry estimated scf accuracy < 0.03134447 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-04, avg # of iterations = 1.2 total cpu time spent up to now is 2216.5 secs total energy = -48.41041005 Ry Harris-Foulkes estimate = -48.41573734 Ry estimated scf accuracy < 0.01079389 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.75E-05, avg # of iterations = 2.1 total cpu time spent up to now is 2272.3 secs total energy = -48.41321821 Ry Harris-Foulkes estimate = -48.41331987 Ry estimated scf accuracy < 0.00021714 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-06, avg # of iterations = 2.6 total cpu time spent up to now is 2324.0 secs total energy = -48.41327932 Ry Harris-Foulkes estimate = -48.41330722 Ry estimated scf accuracy < 0.00006139 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-07, avg # of iterations = 3.2 total cpu time spent up to now is 2368.5 secs total energy = -48.41330042 Ry Harris-Foulkes estimate = -48.41329939 Ry estimated scf accuracy < 0.00003639 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-07, avg # of iterations = 2.2 total cpu time spent up to now is 2406.2 secs total energy = -48.41327657 Ry Harris-Foulkes estimate = -48.41330600 Ry estimated scf accuracy < 0.00005897 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-07, avg # of iterations = 2.1 total cpu time spent up to now is 2445.3 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. ! total energy = -48.41328826 Ry Harris-Foulkes estimate = -48.41328851 Ry estimated scf accuracy < 0.00000031 Ry The total energy is the sum of the following terms: one-electron contribution = -138.44626232 Ry hartree contribution = 75.46557471 Ry xc contribution = -14.49910349 Ry ewald contribution = 29.06650285 Ry convergence has been achieved in 9 iterations Forces acting on atoms (Ry/au): atom 1 type 3 force = -0.03494808 -0.00002635 0.00013013 atom 2 type 2 force = -0.03082691 0.00002521 -0.00012816 atom 3 type 1 force = 0.03350029 0.00010006 -0.00014770 atom 4 type 1 force = 0.03227470 -0.00009893 0.00014572 Total force = 0.065846 Total SCF correction = 0.001600 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -57.69 -0.00041459 0.00000002 -0.00000006 -60.99 0.00 -0.01 0.00000002 -0.00038011 -0.00000033 0.00 -55.92 -0.05 -0.00000006 -0.00000033 -0.00038179 -0.01 -0.05 -56.16 number of scf cycles = 4 number of bfgs steps = 3 enthalpy old = -48.4006664450 Ry enthalpy new = -48.4132882562 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.1512922071 bohr new conv_thr = 0.0000003495 Ry new unit-cell volume = 304.66824 a.u.^3 ( 45.14718 Ang^3 ) CELL_PARAMETERS (alat= 18.97209448) 0.883032425 0.000002469 -0.000003451 0.000000629 0.241542368 -0.000001720 -0.000001071 -0.120772673 0.209176634 ATOMIC_POSITIONS (crystal) N 0.165252187 0.333337734 0.666688906 B 0.168041682 0.666662012 0.333312985 C 0.431756349 -0.000009099 -0.000013476 C 0.430199782 0.666649352 0.333371584 Writing output data file GBN1.save Check: negative starting charge= -0.000521 NEW-OLD atomic charge density approx. for the potential NEW k-points: (use verbosity='high' to print them) Check: negative starting charge= -0.000252 negative rho (up, down): 0.353E-02 0.000E+00 extrapolated charge 15.37383, renormalised to 16.00000 total cpu time spent up to now is 2449.0 secs per-process dynamical memory: 6.5 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 8.3 negative rho (up, down): 0.737E-03 0.000E+00 total cpu time spent up to now is 2539.1 secs total energy = -48.23869915 Ry Harris-Foulkes estimate = -52.99163354 Ry estimated scf accuracy < 0.13604509 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.50E-04, avg # of iterations = 3.3 negative rho (up, down): 0.170E-04 0.000E+00 total cpu time spent up to now is 2589.8 secs total energy = -48.37117294 Ry Harris-Foulkes estimate = -48.61173780 Ry estimated scf accuracy < 0.71551256 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.50E-04, avg # of iterations = 3.1 negative rho (up, down): 0.138E-04 0.000E+00 total cpu time spent up to now is 2631.5 secs total energy = -48.43248934 Ry Harris-Foulkes estimate = -48.44259753 Ry estimated scf accuracy < 0.06104613 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-04, avg # of iterations = 1.0 negative rho (up, down): 0.172E-06 0.000E+00 total cpu time spent up to now is 2663.3 secs total energy = -48.42013146 Ry Harris-Foulkes estimate = -48.43398319 Ry estimated scf accuracy < 0.03280541 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-04, avg # of iterations = 2.0 total cpu time spent up to now is 2703.3 secs total energy = -48.42588313 Ry Harris-Foulkes estimate = -48.42579088 Ry estimated scf accuracy < 0.00066109 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-06, avg # of iterations = 2.1 total cpu time spent up to now is 2743.5 secs total energy = -48.42551849 Ry Harris-Foulkes estimate = -48.42604497 Ry estimated scf accuracy < 0.00126299 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-06, avg # of iterations = 2.0 total cpu time spent up to now is 2782.7 secs total energy = -48.42566555 Ry Harris-Foulkes estimate = -48.42569627 Ry estimated scf accuracy < 0.00006419 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.01E-07, avg # of iterations = 3.1 total cpu time spent up to now is 2823.7 secs total energy = -48.42568110 Ry Harris-Foulkes estimate = -48.42568328 Ry estimated scf accuracy < 0.00000437 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-08, avg # of iterations = 2.2 total cpu time spent up to now is 2864.4 secs total energy = -48.42568210 Ry Harris-Foulkes estimate = -48.42568229 Ry estimated scf accuracy < 0.00000040 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-09, avg # of iterations = 3.4 total cpu time spent up to now is 2909.5 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. ! total energy = -48.42568212 Ry Harris-Foulkes estimate = -48.42568232 Ry estimated scf accuracy < 0.00000024 Ry The total energy is the sum of the following terms: one-electron contribution = -123.09718466 Ry hartree contribution = 67.97953230 Ry xc contribution = -14.48789401 Ry ewald contribution = 21.17986425 Ry convergence has been achieved in 10 iterations Forces acting on atoms (Ry/au): atom 1 type 3 force = -0.03844316 0.00007277 -0.00022417 atom 2 type 2 force = -0.03584143 -0.00007277 0.00022090 atom 3 type 1 force = 0.03707396 -0.00020885 0.00030544 atom 4 type 1 force = 0.03721063 0.00020885 -0.00030217 Total force = 0.074310 Total SCF correction = 0.000838 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -58.52 -0.00011106 -0.00000004 0.00000011 -16.34 -0.01 0.02 -0.00000004 -0.00054278 0.00000079 -0.01 -79.85 0.12 0.00000011 0.00000079 -0.00053956 0.02 0.12 -79.37 number of scf cycles = 5 number of bfgs steps = 4 enthalpy old = -48.4132882562 Ry enthalpy new = -48.4256821198 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.2325087735 bohr new conv_thr = 0.0000003844 Ry new unit-cell volume = 285.07947 a.u.^3 ( 42.24442 Ang^3 ) CELL_PARAMETERS (alat= 18.97209448) 0.824219550 0.000002139 -0.000000151 0.000000584 0.241826520 0.000004886 -0.000000429 -0.120909029 0.209444138 ATOMIC_POSITIONS (crystal) N 0.157103171 0.333314933 0.666599797 B 0.161196832 0.666684054 0.333401786 C 0.439526099 -0.000018701 0.000106566 C 0.437423898 0.666659715 0.333251851 Writing output data file GBN1.save Check: negative starting charge= -0.000252 NEW-OLD atomic charge density approx. for the potential NEW k-points: (use verbosity='high' to print them) %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine scale_h (1): %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine scale_h (1): Not enough space allocated for radial FFT: try restarting with a larger cell_factor. %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine scale_h (1): Not enough space allocated for radial FFT: try restarting with a larger cell_factor. %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Not enough space allocated for radial FFT: try restarting with a larger cell_factor. %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... stopping ... Error in routine scale_h (1): Not enough space allocated for radial FFT: try restarting with a larger cell_factor. %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ...