Program PWSCF v.5.1 starts on 14Oct2018 at 17:19:31 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 1 processors 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) = 3 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 2225 733 213 78805 14795 2325 Generating pointlists ... new r_m : 0.1786 (alat units) 1.4473 (a.u.) for type 1 new r_m : 0.1786 (alat units) 1.4473 (a.u.) for type 2 Title: cu2o.rx(Optimize) bravais-lattice index = 0 lattice parameter (alat) = 8.1028 a.u. unit-cell volume = 531.9897 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 56.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 35.0000 Ry charge density cutoff = 425.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.4000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0) nstep = 100 celldm(1)= 8.102787 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 Cu read from file: ./Cu.pbe-kjpaw.UPF MD5 check sum: fe769b0ab65dca5f3352e2411ad4c6f8 Pseudo is Projector augmented-wave + core cor, Zval = 11.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Shape of augmentation charge: BESSEL Using radial grid of 1199 points, 6 beta functions with: l(1) = 2 l(2) = 2 l(3) = 0 l(4) = 0 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: ./O.pbe-kjpaw.UPF MD5 check sum: c7f41d994d4e90c1781f5cd713c45011 Pseudo is Projector augmented-wave + core cor, Zval = 6.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Shape of augmentation charge: BESSEL Using radial grid of 1095 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cu 11.00 63.54600 Cu( 1.00) O 6.00 15.99940 O( 1.00) Starting magnetic structure atomic species magnetization Cu 0.200 O 0.000 48 Sym. Ops., with inversion, found (24 have fractional translation) Cartesian axes site n. atom positions (alat units) 1 Cu tau( 1) = ( 0.2500000 0.2500000 0.7500000 ) 2 Cu tau( 2) = ( 0.7500000 0.2500000 0.2500000 ) 3 Cu tau( 3) = ( 0.2500000 0.7500000 0.2500000 ) 4 Cu tau( 4) = ( 0.7500000 0.7500000 0.7500000 ) 5 O tau( 5) = ( 0.5000000 0.5000000 0.5000000 ) 6 O tau( 6) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 8 gaussian smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.2222222 k( 3) = ( 0.0000000 0.3333333 0.3333333), wk = 0.4444444 k( 4) = ( 0.3333333 0.3333333 0.3333333), wk = 0.2962963 k( 5) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.0000000 0.3333333), wk = 0.2222222 k( 7) = ( 0.0000000 0.3333333 0.3333333), wk = 0.4444444 k( 8) = ( 0.3333333 0.3333333 0.3333333), wk = 0.2962963 Dense grid: 78805 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 14795 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.97 Mb ( 1867, 34) NL pseudopotentials 2.51 Mb ( 1867, 88) Each V/rho on FFT grid 4.81 Mb ( 157464, 2) Each G-vector array 0.60 Mb ( 78805) G-vector shells 0.60 Mb ( 78805) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.87 Mb ( 1867, 136) Each subspace H/S matrix 0.28 Mb ( 136, 136) Each matrix 0.05 Mb ( 88, 34) Arrays for rho mixing 19.22 Mb ( 157464, 8) Initial potential from superposition of free atoms starting charge 55.99891, renormalised to 56.00000 Starting wfc are 44 randomized atomic wfcs Checking if some PAW data can be deallocated... total cpu time spent up to now is 29.6 secs per-process dynamical memory: 64.9 Mb Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 Magnetic moment per site: atom: 1 charge: 7.8760 magn: 1.1272 constr: 0.0000 atom: 2 charge: 7.8760 magn: 1.1272 constr: 0.0000 atom: 3 charge: 7.8760 magn: 1.1272 constr: 0.0000 atom: 4 charge: 7.8760 magn: 1.1272 constr: 0.0000 atom: 5 charge: 5.2560 magn: 0.0332 constr: 0.0000 atom: 6 charge: 5.2560 magn: 0.0332 constr: 0.0000 total cpu time spent up to now is 41.5 secs total energy = -934.85463538 Ry Harris-Foulkes estimate = -936.08864737 Ry estimated scf accuracy < 1.91325142 Ry total magnetization = 1.58 Bohr mag/cell absolute magnetization = 1.92 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 3.42E-03, avg # of iterations = 3.2 Magnetic moment per site: atom: 1 charge: 7.9936 magn: 0.8815 constr: 0.0000 atom: 2 charge: 7.9936 magn: 0.8815 constr: 0.0000 atom: 3 charge: 7.9936 magn: 0.8815 constr: 0.0000 atom: 4 charge: 7.9936 magn: 0.8815 constr: 0.0000 atom: 5 charge: 5.1210 magn: 0.0146 constr: 0.0000 atom: 6 charge: 5.1210 magn: 0.0146 constr: 0.0000 total cpu time spent up to now is 54.2 secs total energy = -935.65266057 Ry Harris-Foulkes estimate = -936.20282908 Ry estimated scf accuracy < 1.02198787 Ry total magnetization = 0.07 Bohr mag/cell absolute magnetization = 0.58 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.82E-03, avg # of iterations = 2.0 Magnetic moment per site: atom: 1 charge: 8.0331 magn: -0.0950 constr: 0.0000 atom: 2 charge: 8.0331 magn: -0.0950 constr: 0.0000 atom: 3 charge: 8.0331 magn: -0.0950 constr: 0.0000 atom: 4 charge: 8.0331 magn: -0.0950 constr: 0.0000 atom: 5 charge: 5.1915 magn: -0.0548 constr: 0.0000 atom: 6 charge: 5.1915 magn: -0.0548 constr: 0.0000 total cpu time spent up to now is 66.3 secs total energy = -935.91177451 Ry Harris-Foulkes estimate = -935.87733148 Ry estimated scf accuracy < 0.07564074 Ry total magnetization = 0.07 Bohr mag/cell absolute magnetization = 0.69 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.35E-04, avg # of iterations = 4.0 Magnetic moment per site: atom: 1 charge: 8.0041 magn: -0.1357 constr: 0.0000 atom: 2 charge: 8.0041 magn: -0.1357 constr: 0.0000 atom: 3 charge: 8.0041 magn: -0.1357 constr: 0.0000 atom: 4 charge: 8.0041 magn: -0.1357 constr: 0.0000 atom: 5 charge: 5.1867 magn: -0.0540 constr: 0.0000 atom: 6 charge: 5.1867 magn: -0.0540 constr: 0.0000 total cpu time spent up to now is 81.7 secs total energy = -936.03190302 Ry Harris-Foulkes estimate = -936.13416097 Ry estimated scf accuracy < 0.36752968 Ry total magnetization = -0.10 Bohr mag/cell absolute magnetization = 0.15 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.35E-04, avg # of iterations = 1.9 Magnetic moment per site: atom: 1 charge: 7.9826 magn: -0.0521 constr: 0.0000 atom: 2 charge: 7.9826 magn: -0.0521 constr: 0.0000 atom: 3 charge: 7.9826 magn: -0.0521 constr: 0.0000 atom: 4 charge: 7.9826 magn: -0.0521 constr: 0.0000 atom: 5 charge: 5.1761 magn: -0.0392 constr: 0.0000 atom: 6 charge: 5.1761 magn: -0.0392 constr: 0.0000 total cpu time spent up to now is 93.5 secs total energy = -935.95984252 Ry Harris-Foulkes estimate = -936.04417895 Ry estimated scf accuracy < 0.16264799 Ry total magnetization = -0.03 Bohr mag/cell absolute magnetization = 0.10 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.35E-04, avg # of iterations = 3.1 Magnetic moment per site: atom: 1 charge: 7.9779 magn: 0.0056 constr: 0.0000 atom: 2 charge: 7.9779 magn: 0.0056 constr: 0.0000 atom: 3 charge: 7.9779 magn: 0.0056 constr: 0.0000 atom: 4 charge: 7.9779 magn: 0.0056 constr: 0.0000 atom: 5 charge: 5.1653 magn: -0.0206 constr: 0.0000 atom: 6 charge: 5.1653 magn: -0.0206 constr: 0.0000 total cpu time spent up to now is 106.3 secs total energy = -935.97502016 Ry Harris-Foulkes estimate = -935.98877220 Ry estimated scf accuracy < 0.02459993 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.10 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 4.39E-05, avg # of iterations = 1.4 Magnetic moment per site: atom: 1 charge: 7.9740 magn: -0.0034 constr: 0.0000 atom: 2 charge: 7.9740 magn: -0.0034 constr: 0.0000 atom: 3 charge: 7.9740 magn: -0.0034 constr: 0.0000 atom: 4 charge: 7.9740 magn: -0.0034 constr: 0.0000 atom: 5 charge: 5.1591 magn: -0.0006 constr: 0.0000 atom: 6 charge: 5.1591 magn: -0.0006 constr: 0.0000 total cpu time spent up to now is 117.2 secs total energy = -935.96866913 Ry Harris-Foulkes estimate = -935.97744880 Ry estimated scf accuracy < 0.00733603 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.09 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.31E-05, avg # of iterations = 3.8 Magnetic moment per site: atom: 1 charge: 7.9748 magn: 0.0009 constr: 0.0000 atom: 2 charge: 7.9748 magn: 0.0009 constr: 0.0000 atom: 3 charge: 7.9748 magn: 0.0009 constr: 0.0000 atom: 4 charge: 7.9748 magn: 0.0009 constr: 0.0000 atom: 5 charge: 5.1601 magn: -0.0012 constr: 0.0000 atom: 6 charge: 5.1601 magn: -0.0012 constr: 0.0000 total cpu time spent up to now is 130.5 secs total energy = -935.97518001 Ry Harris-Foulkes estimate = -935.97534502 Ry estimated scf accuracy < 0.00023435 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.01 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 4.18E-07, avg # of iterations = 2.2 Magnetic moment per site: atom: 1 charge: 7.9754 magn: 0.0005 constr: 0.0000 atom: 2 charge: 7.9754 magn: 0.0005 constr: 0.0000 atom: 3 charge: 7.9754 magn: 0.0005 constr: 0.0000 atom: 4 charge: 7.9754 magn: 0.0005 constr: 0.0000 atom: 5 charge: 5.1599 magn: 0.0007 constr: 0.0000 atom: 6 charge: 5.1599 magn: 0.0007 constr: 0.0000 total cpu time spent up to now is 143.1 secs total energy = -935.97519654 Ry Harris-Foulkes estimate = -935.97522050 Ry estimated scf accuracy < 0.00004244 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.01 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 7.58E-08, avg # of iterations = 3.2 Magnetic moment per site: atom: 1 charge: 7.9753 magn: 0.0003 constr: 0.0000 atom: 2 charge: 7.9753 magn: 0.0003 constr: 0.0000 atom: 3 charge: 7.9753 magn: 0.0003 constr: 0.0000 atom: 4 charge: 7.9753 magn: 0.0003 constr: 0.0000 atom: 5 charge: 5.1600 magn: 0.0003 constr: 0.0000 atom: 6 charge: 5.1600 magn: 0.0003 constr: 0.0000 total cpu time spent up to now is 157.1 secs total energy = -935.97522151 Ry Harris-Foulkes estimate = -935.97522327 Ry estimated scf accuracy < 0.00000113 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 4.0 Magnetic moment per site: atom: 1 charge: 7.9752 magn: 0.0002 constr: 0.0000 atom: 2 charge: 7.9752 magn: 0.0002 constr: 0.0000 atom: 3 charge: 7.9752 magn: 0.0002 constr: 0.0000 atom: 4 charge: 7.9752 magn: 0.0002 constr: 0.0000 atom: 5 charge: 5.1601 magn: 0.0001 constr: 0.0000 atom: 6 charge: 5.1601 magn: 0.0001 constr: 0.0000 total cpu time spent up to now is 170.9 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 1863 PWs) bands (ev): -10.1069 -9.3746 2.7763 2.7763 2.7763 5.1254 5.2051 5.2051 5.2051 6.9436 6.9436 7.0661 7.0661 7.0661 7.9111 7.9111 8.0203 8.0203 8.0203 8.1557 8.1557 8.1557 8.3483 8.3483 8.3483 9.8659 9.8659 9.8659 10.3797 11.1843 11.1843 17.7311 17.7311 17.7311 k = 0.0000 0.0000 0.3333 ( 1867 PWs) bands (ev): -9.9219 -9.5543 3.0586 3.1503 3.1503 3.9742 4.4335 4.4335 6.0244 6.9794 7.1363 7.3644 7.5636 7.5636 7.7273 7.7941 7.8733 7.9819 8.0096 8.0096 8.1301 8.1930 8.2543 8.2543 8.5066 8.5066 9.6278 9.6278 11.2830 12.6191 12.6651 15.8922 17.3520 17.3520 k = 0.0000 0.3333 0.3333 ( 1865 PWs) bands (ev): -9.8169 -9.6328 2.6905 2.9881 3.6277 3.8170 4.2332 4.6036 6.4113 7.1199 7.1859 7.3153 7.5156 7.5832 7.6559 7.6664 7.8006 7.8953 7.9523 8.0546 8.1098 8.1209 8.3218 8.5229 8.5487 8.5982 9.2414 9.4402 11.7201 12.3013 13.4538 14.2705 16.5501 16.9589 k = 0.3333 0.3333 0.3333 ( 1842 PWs) bands (ev): -9.8695 -9.5468 2.9047 2.9047 2.9706 4.2464 4.3562 4.3562 6.5853 6.9412 6.9412 7.5135 7.5135 7.6524 7.6524 7.7540 7.7919 7.9084 7.9084 8.1792 8.1897 8.1897 8.2503 8.2503 8.6884 9.1232 9.1232 9.1429 12.2336 12.9687 12.9687 13.9760 14.7679 14.7679 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 1863 PWs) bands (ev): -10.1064 -9.3740 2.7766 2.7766 2.7766 5.1241 5.2055 5.2055 5.2055 6.9434 6.9434 7.0662 7.0662 7.0662 7.9112 7.9112 8.0205 8.0205 8.0205 8.1557 8.1557 8.1557 8.3485 8.3485 8.3485 9.8663 9.8663 9.8663 10.3801 11.1820 11.1820 17.7304 17.7304 17.7304 k = 0.0000 0.0000 0.3333 ( 1867 PWs) bands (ev): -9.9214 -9.5537 3.0588 3.1507 3.1507 3.9741 4.4338 4.4338 6.0238 6.9792 7.1361 7.3645 7.5637 7.5637 7.7272 7.7942 7.8734 7.9820 8.0098 8.0098 8.1303 8.1926 8.2546 8.2546 8.5068 8.5068 9.6282 9.6282 11.2832 12.6186 12.6631 15.8902 17.3511 17.3511 k = 0.0000 0.3333 0.3333 ( 1865 PWs) bands (ev): -9.8164 -9.6323 2.6906 2.9883 3.6280 3.8174 4.2334 4.6039 6.4107 7.1197 7.1858 7.3151 7.5156 7.5832 7.6559 7.6664 7.8006 7.8954 7.9525 8.0548 8.1100 8.1211 8.3219 8.5229 8.5488 8.5984 9.2417 9.4406 11.7199 12.3002 13.4531 14.2692 16.5485 17.0232 k = 0.3333 0.3333 0.3333 ( 1842 PWs) bands (ev): -9.8690 -9.5463 2.9050 2.9050 2.9707 4.2467 4.3563 4.3563 6.5849 6.9411 6.9411 7.5134 7.5134 7.6525 7.6525 7.7540 7.7920 7.9086 7.9086 8.1793 8.1899 8.1899 8.2504 8.2504 8.6885 9.1233 9.1233 9.1436 12.2330 12.9673 12.9673 13.9750 14.7670 14.7670 the Fermi energy is 10.1408 ev ! total energy = -935.97522238 Ry Harris-Foulkes estimate = -935.97522234 Ry estimated scf accuracy < 0.00000006 Ry total all-electron energy = -13540.524786 Ry The total energy is the sum of the following terms: one-electron contribution = -208.29680380 Ry hartree contribution = 101.97412014 Ry xc contribution = -92.00939993 Ry ewald contribution = -332.33124331 Ry one-center paw contrib. = -405.31187532 Ry smearing contrib. (-TS) = -0.00002017 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 11 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 1 force = 0.00000000 -0.00000000 -0.00000000 atom 3 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 atom 6 type 2 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 31.74 0.00021579 0.00000000 0.00000000 31.74 0.00 0.00 0.00000000 0.00021579 0.00000000 0.00 31.74 0.00 0.00000000 0.00000000 0.00021579 0.00 0.00 31.74 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 enthalpy new = -935.9752223848 Ry new trust radius = 0.0248862426 bohr new conv_thr = 0.0000010000 Ry new unit-cell volume = 540.64619 a.u.^3 ( 80.11550 Ang^3 ) CELL_PARAMETERS (alat= 8.10278661) 1.005394830 0.000000000 0.000000000 0.000000000 1.005394830 0.000000000 0.000000000 0.000000000 1.005394830 ATOMIC_POSITIONS (alat) Cu 0.251348707 0.251348707 0.754046122 Cu 0.754046122 0.251348707 0.251348707 Cu 0.251348707 0.754046122 0.251348707 Cu 0.754046122 0.754046122 0.754046122 O 0.502697415 0.502697415 0.502697415 O 0.000000000 0.000000000 0.000000000 Writing output data file cu2o.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 56.89662, renormalised to 56.00000 total cpu time spent up to now is 286.1 secs per-process dynamical memory: 62.8 Mb Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.8 Magnetic moment per site: atom: 1 charge: 7.9700 magn: 0.0002 constr: 0.0000 atom: 2 charge: 7.9700 magn: 0.0002 constr: 0.0000 atom: 3 charge: 7.9700 magn: 0.0002 constr: 0.0000 atom: 4 charge: 7.9700 magn: 0.0002 constr: 0.0000 atom: 5 charge: 5.1316 magn: 0.0001 constr: 0.0000 atom: 6 charge: 5.1316 magn: 0.0001 constr: 0.0000 total cpu time spent up to now is 300.8 secs total energy = -935.90186476 Ry Harris-Foulkes estimate = -933.60198249 Ry estimated scf accuracy < 0.05059322 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 9.03E-05, avg # of iterations = 4.1 Magnetic moment per site: atom: 1 charge: 8.0043 magn: 0.0001 constr: 0.0000 atom: 2 charge: 8.0043 magn: 0.0001 constr: 0.0000 atom: 3 charge: 8.0043 magn: 0.0001 constr: 0.0000 atom: 4 charge: 8.0043 magn: 0.0001 constr: 0.0000 atom: 5 charge: 5.1508 magn: 0.0001 constr: 0.0000 atom: 6 charge: 5.1508 magn: 0.0001 constr: 0.0000 total cpu time spent up to now is 314.8 secs total energy = -935.96866001 Ry Harris-Foulkes estimate = -936.03643692 Ry estimated scf accuracy < 0.12855276 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 9.03E-05, avg # of iterations = 3.0 Magnetic moment per site: atom: 1 charge: 8.0081 magn: 0.0001 constr: 0.0000 atom: 2 charge: 8.0081 magn: 0.0001 constr: 0.0000 atom: 3 charge: 8.0081 magn: 0.0001 constr: 0.0000 atom: 4 charge: 8.0081 magn: 0.0001 constr: 0.0000 atom: 5 charge: 5.1590 magn: 0.0001 constr: 0.0000 atom: 6 charge: 5.1590 magn: 0.0001 constr: 0.0000 total cpu time spent up to now is 326.3 secs total energy = -935.97810626 Ry Harris-Foulkes estimate = -935.98386651 Ry estimated scf accuracy < 0.02445784 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 4.37E-05, avg # of iterations = 3.0 Magnetic moment per site: atom: 1 charge: 8.0120 magn: 0.0001 constr: 0.0000 atom: 2 charge: 8.0120 magn: 0.0001 constr: 0.0000 atom: 3 charge: 8.0120 magn: 0.0001 constr: 0.0000 atom: 4 charge: 8.0120 magn: 0.0001 constr: 0.0000 atom: 5 charge: 5.1652 magn: 0.0000 constr: 0.0000 atom: 6 charge: 5.1652 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 337.7 secs total energy = -935.97755811 Ry Harris-Foulkes estimate = -935.98076297 Ry estimated scf accuracy < 0.01195393 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.13E-05, avg # of iterations = 1.8 Magnetic moment per site: atom: 1 charge: 8.0169 magn: 0.0001 constr: 0.0000 atom: 2 charge: 8.0169 magn: 0.0001 constr: 0.0000 atom: 3 charge: 8.0169 magn: 0.0001 constr: 0.0000 atom: 4 charge: 8.0169 magn: 0.0001 constr: 0.0000 atom: 5 charge: 5.1724 magn: 0.0000 constr: 0.0000 atom: 6 charge: 5.1724 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 348.6 secs total energy = -935.97529973 Ry Harris-Foulkes estimate = -935.97821531 Ry estimated scf accuracy < 0.00510704 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 9.12E-06, avg # of iterations = 3.0 Magnetic moment per site: atom: 1 charge: 8.0152 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.0152 magn: 0.0000 constr: 0.0000 atom: 3 charge: 8.0152 magn: 0.0000 constr: 0.0000 atom: 4 charge: 8.0152 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.1722 magn: 0.0000 constr: 0.0000 atom: 6 charge: 5.1722 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 360.1 secs total energy = -935.97658120 Ry Harris-Foulkes estimate = -935.97644394 Ry estimated scf accuracy < 0.00052601 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 9.39E-07, avg # of iterations = 3.0 Magnetic moment per site: atom: 1 charge: 8.0151 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.0151 magn: -0.0000 constr: 0.0000 atom: 3 charge: 8.0151 magn: -0.0000 constr: 0.0000 atom: 4 charge: 8.0151 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.1723 magn: 0.0000 constr: 0.0000 atom: 6 charge: 5.1723 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 372.6 secs total energy = -935.97673967 Ry Harris-Foulkes estimate = -935.97671948 Ry estimated scf accuracy < 0.00075525 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 9.39E-07, avg # of iterations = 1.0 Magnetic moment per site: atom: 1 charge: 8.0175 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.0175 magn: -0.0000 constr: 0.0000 atom: 3 charge: 8.0175 magn: -0.0000 constr: 0.0000 atom: 4 charge: 8.0175 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.1752 magn: -0.0000 constr: 0.0000 atom: 6 charge: 5.1752 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 383.5 secs total energy = -935.97629317 Ry Harris-Foulkes estimate = -935.97674277 Ry estimated scf accuracy < 0.00075235 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 9.39E-07, avg # of iterations = 2.4 Magnetic moment per site: atom: 1 charge: 8.0177 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.0177 magn: -0.0000 constr: 0.0000 atom: 3 charge: 8.0177 magn: -0.0000 constr: 0.0000 atom: 4 charge: 8.0177 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.1755 magn: -0.0000 constr: 0.0000 atom: 6 charge: 5.1755 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 394.6 secs total energy = -935.97638550 Ry Harris-Foulkes estimate = -935.97640740 Ry estimated scf accuracy < 0.00006841 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.22E-07, avg # of iterations = 3.0 Magnetic moment per site: atom: 1 charge: 8.0181 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.0181 magn: -0.0000 constr: 0.0000 atom: 3 charge: 8.0181 magn: -0.0000 constr: 0.0000 atom: 4 charge: 8.0181 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.1762 magn: -0.0000 constr: 0.0000 atom: 6 charge: 5.1762 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 407.2 secs total energy = -935.97640425 Ry Harris-Foulkes estimate = -935.97641660 Ry estimated scf accuracy < 0.00002096 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 3.74E-08, avg # of iterations = 2.9 Magnetic moment per site: atom: 1 charge: 8.0183 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.0183 magn: -0.0000 constr: 0.0000 atom: 3 charge: 8.0183 magn: -0.0000 constr: 0.0000 atom: 4 charge: 8.0183 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.1762 magn: -0.0000 constr: 0.0000 atom: 6 charge: 5.1762 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 418.4 secs total energy = -935.97640762 Ry Harris-Foulkes estimate = -935.97640830 Ry estimated scf accuracy < 0.00000123 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.19E-09, avg # of iterations = 3.2 Magnetic moment per site: atom: 1 charge: 8.0184 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.0184 magn: 0.0000 constr: 0.0000 atom: 3 charge: 8.0184 magn: 0.0000 constr: 0.0000 atom: 4 charge: 8.0184 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.1761 magn: -0.0000 constr: 0.0000 atom: 6 charge: 5.1761 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 431.5 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 1863 PWs) bands (ev): -10.2330 -9.5332 2.6555 2.6555 2.6555 4.9645 5.0322 5.0322 5.0322 6.7608 6.7608 6.8797 6.8797 6.8797 7.7011 7.7011 7.8072 7.8072 7.8072 7.9393 7.9393 7.9393 8.1264 8.1264 8.1264 9.6079 9.6079 9.6079 10.0864 10.9767 10.9767 17.3759 17.3759 17.3759 k = 0.0000 0.0000 0.3315 ( 1867 PWs) bands (ev): -10.0558 -9.7043 2.9276 3.0214 3.0214 3.8211 4.2818 4.2818 5.8555 6.7953 6.9490 7.1685 7.3630 7.3630 7.5253 7.5874 7.6647 7.7700 7.7973 7.7973 7.9143 7.9810 8.0350 8.0350 8.2805 8.2805 9.3754 9.3754 10.9867 12.3390 12.4311 15.6186 17.0032 17.0032 k = 0.0000 0.3315 0.3315 ( 1865 PWs) bands (ev): -9.9552 -9.7792 2.5664 2.8565 3.4894 3.6729 4.0870 4.4480 6.2369 6.9327 6.9967 7.1230 7.3166 7.3829 7.4540 7.4635 7.5942 7.6868 7.7406 7.8406 7.8945 7.9050 8.1004 8.2989 8.3215 8.3698 8.9987 9.1919 11.4303 12.0357 13.1722 13.9965 16.2456 16.6405 k = 0.3315 0.3315 0.3315 ( 1842 PWs) bands (ev): -10.0050 -9.6975 2.7778 2.7778 2.8399 4.0973 4.2056 4.2056 6.4078 6.7568 6.7568 7.3161 7.3161 7.4495 7.4495 7.5500 7.5850 7.6992 7.6992 7.9621 7.9725 7.9725 8.0311 8.0311 8.4562 8.8835 8.8835 8.8987 11.9498 12.7147 12.7147 13.6805 14.4698 14.4698 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 1863 PWs) bands (ev): -10.2330 -9.5333 2.6555 2.6555 2.6555 4.9645 5.0322 5.0322 5.0322 6.7608 6.7608 6.8797 6.8797 6.8797 7.7011 7.7011 7.8072 7.8072 7.8072 7.9393 7.9393 7.9393 8.1264 8.1264 8.1264 9.6079 9.6079 9.6079 10.0864 10.9767 10.9767 17.3759 17.3759 17.3759 k = 0.0000 0.0000 0.3315 ( 1867 PWs) bands (ev): -10.0558 -9.7043 2.9276 3.0214 3.0214 3.8211 4.2818 4.2818 5.8555 6.7953 6.9490 7.1685 7.3630 7.3630 7.5253 7.5874 7.6647 7.7700 7.7973 7.7973 7.9143 7.9810 8.0350 8.0350 8.2805 8.2805 9.3754 9.3754 10.9867 12.3390 12.4311 15.6186 17.0032 17.0032 k = 0.0000 0.3315 0.3315 ( 1865 PWs) bands (ev): -9.9552 -9.7792 2.5664 2.8565 3.4894 3.6729 4.0870 4.4480 6.2369 6.9327 6.9967 7.1230 7.3166 7.3829 7.4540 7.4635 7.5942 7.6868 7.7406 7.8406 7.8945 7.9050 8.1004 8.2989 8.3215 8.3698 8.9987 9.1919 11.4303 12.0357 13.1722 13.9965 16.2456 16.6405 k = 0.3315 0.3315 0.3315 ( 1842 PWs) bands (ev): -10.0050 -9.6976 2.7778 2.7778 2.8399 4.0973 4.2056 4.2056 6.4078 6.7568 6.7568 7.3161 7.3161 7.4495 7.4495 7.5500 7.5851 7.6992 7.6992 7.9621 7.9725 7.9725 8.0311 8.0311 8.4562 8.8835 8.8835 8.8987 11.9498 12.7147 12.7147 13.6805 14.4698 14.4698 the Fermi energy is 9.8659 ev ! total energy = -935.97640864 Ry Harris-Foulkes estimate = -935.97640871 Ry estimated scf accuracy < 0.00000001 Ry total all-electron energy = -13540.525972 Ry The total energy is the sum of the following terms: one-electron contribution = -211.10387498 Ry hartree contribution = 102.93200486 Ry xc contribution = -91.96557901 Ry ewald contribution = -330.54799319 Ry one-center paw contrib. = -405.29093402 Ry smearing contrib. (-TS) = -0.00003231 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 12 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 -0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 atom 6 type 2 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 9.72 0.00006608 0.00000000 0.00000000 9.72 0.00 0.00 0.00000000 0.00006608 0.00000000 0.00 9.72 0.00 0.00000000 0.00000000 0.00006608 0.00 0.00 9.72 number of scf cycles = 2 number of bfgs steps = 1 enthalpy old = -935.9752223848 Ry enthalpy new = -935.9764086427 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0111867428 bohr new conv_thr = 0.0000000100 Ry new unit-cell volume = 544.55726 a.u.^3 ( 80.69506 Ang^3 ) CELL_PARAMETERS (alat= 8.10278661) 1.007813372 0.000000000 0.000000000 0.000000000 1.007813372 0.000000000 0.000000000 0.000000000 1.007813372 ATOMIC_POSITIONS (alat) Cu 0.251953343 0.251953343 0.755860029 Cu 0.755860029 0.251953343 0.251953343 Cu 0.251953343 0.755860029 0.251953343 Cu 0.755860029 0.755860029 0.755860029 O 0.503906686 0.503906686 0.503906686 O 0.000000000 0.000000000 0.000000000 Writing output data file cu2o.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 56.40219, renormalised to 56.00000 total cpu time spent up to now is 539.4 secs per-process dynamical memory: 62.8 Mb Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.2 Magnetic moment per site: atom: 1 charge: 8.0159 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.0159 magn: 0.0000 constr: 0.0000 atom: 3 charge: 8.0159 magn: 0.0000 constr: 0.0000 atom: 4 charge: 8.0159 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.1632 magn: -0.0000 constr: 0.0000 atom: 6 charge: 5.1632 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 553.5 secs total energy = -935.96154128 Ry Harris-Foulkes estimate = -934.90782987 Ry estimated scf accuracy < 0.01024466 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.83E-05, avg # of iterations = 4.0 Magnetic moment per site: atom: 1 charge: 8.0315 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.0315 magn: 0.0000 constr: 0.0000 atom: 3 charge: 8.0315 magn: 0.0000 constr: 0.0000 atom: 4 charge: 8.0315 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.1717 magn: -0.0000 constr: 0.0000 atom: 6 charge: 5.1717 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 567.4 secs total energy = -935.97471302 Ry Harris-Foulkes estimate = -935.98859803 Ry estimated scf accuracy < 0.02657527 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.83E-05, avg # of iterations = 3.0 Magnetic moment per site: atom: 1 charge: 8.0328 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.0328 magn: -0.0000 constr: 0.0000 atom: 3 charge: 8.0328 magn: -0.0000 constr: 0.0000 atom: 4 charge: 8.0328 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.1754 magn: -0.0000 constr: 0.0000 atom: 6 charge: 5.1754 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 579.1 secs total energy = -935.97697661 Ry Harris-Foulkes estimate = -935.97799155 Ry estimated scf accuracy < 0.00483724 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 8.64E-06, avg # of iterations = 3.0 Magnetic moment per site: atom: 1 charge: 8.0347 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.0347 magn: -0.0000 constr: 0.0000 atom: 3 charge: 8.0347 magn: -0.0000 constr: 0.0000 atom: 4 charge: 8.0347 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.1785 magn: -0.0000 constr: 0.0000 atom: 6 charge: 5.1785 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 591.0 secs total energy = -935.97671081 Ry Harris-Foulkes estimate = -935.97744845 Ry estimated scf accuracy < 0.00251305 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 4.49E-06, avg # of iterations = 1.8 Magnetic moment per site: atom: 1 charge: 8.0368 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.0368 magn: -0.0000 constr: 0.0000 atom: 3 charge: 8.0368 magn: -0.0000 constr: 0.0000 atom: 4 charge: 8.0368 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.1818 magn: -0.0000 constr: 0.0000 atom: 6 charge: 5.1818 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 602.4 secs total energy = -935.97628755 Ry Harris-Foulkes estimate = -935.97686170 Ry estimated scf accuracy < 0.00097995 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.75E-06, avg # of iterations = 3.0 Magnetic moment per site: atom: 1 charge: 8.0353 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.0353 magn: -0.0000 constr: 0.0000 atom: 3 charge: 8.0353 magn: -0.0000 constr: 0.0000 atom: 4 charge: 8.0353 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.1806 magn: -0.0000 constr: 0.0000 atom: 6 charge: 5.1806 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 614.7 secs total energy = -935.97663999 Ry Harris-Foulkes estimate = -935.97654819 Ry estimated scf accuracy < 0.00008290 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.48E-07, avg # of iterations = 3.0 Magnetic moment per site: atom: 1 charge: 8.0362 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.0362 magn: -0.0000 constr: 0.0000 atom: 3 charge: 8.0362 magn: -0.0000 constr: 0.0000 atom: 4 charge: 8.0362 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.1818 magn: -0.0000 constr: 0.0000 atom: 6 charge: 5.1818 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 627.6 secs total energy = -935.97657182 Ry Harris-Foulkes estimate = -935.97668478 Ry estimated scf accuracy < 0.00034901 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.48E-07, avg # of iterations = 2.2 Magnetic moment per site: atom: 1 charge: 8.0371 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.0371 magn: -0.0000 constr: 0.0000 atom: 3 charge: 8.0371 magn: -0.0000 constr: 0.0000 atom: 4 charge: 8.0371 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.1829 magn: -0.0000 constr: 0.0000 atom: 6 charge: 5.1829 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 639.5 secs total energy = -935.97650519 Ry Harris-Foulkes estimate = -935.97658697 Ry estimated scf accuracy < 0.00013117 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.48E-07, avg # of iterations = 3.0 Magnetic moment per site: atom: 1 charge: 8.0372 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.0372 magn: -0.0000 constr: 0.0000 atom: 3 charge: 8.0372 magn: -0.0000 constr: 0.0000 atom: 4 charge: 8.0372 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.1833 magn: -0.0000 constr: 0.0000 atom: 6 charge: 5.1833 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 652.5 secs total energy = -935.97653046 Ry Harris-Foulkes estimate = -935.97653657 Ry estimated scf accuracy < 0.00000922 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.65E-08, avg # of iterations = 2.8 Magnetic moment per site: atom: 1 charge: 8.0373 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.0373 magn: -0.0000 constr: 0.0000 atom: 3 charge: 8.0373 magn: -0.0000 constr: 0.0000 atom: 4 charge: 8.0373 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.1834 magn: -0.0000 constr: 0.0000 atom: 6 charge: 5.1834 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 664.5 secs total energy = -935.97653208 Ry Harris-Foulkes estimate = -935.97653276 Ry estimated scf accuracy < 0.00000088 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.57E-09, avg # of iterations = 3.2 Magnetic moment per site: atom: 1 charge: 8.0373 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.0373 magn: -0.0000 constr: 0.0000 atom: 3 charge: 8.0373 magn: -0.0000 constr: 0.0000 atom: 4 charge: 8.0373 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.1834 magn: -0.0000 constr: 0.0000 atom: 6 charge: 5.1834 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 677.6 secs total energy = -935.97653274 Ry Harris-Foulkes estimate = -935.97653275 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 4.21E-11, avg # of iterations = 3.0 Magnetic moment per site: atom: 1 charge: 8.0373 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.0373 magn: -0.0000 constr: 0.0000 atom: 3 charge: 8.0373 magn: -0.0000 constr: 0.0000 atom: 4 charge: 8.0373 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.1834 magn: -0.0000 constr: 0.0000 atom: 6 charge: 5.1834 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 689.4 secs total energy = -935.97653274 Ry Harris-Foulkes estimate = -935.97653275 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.98E-11, avg # of iterations = 3.0 Magnetic moment per site: atom: 1 charge: 8.0373 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.0373 magn: -0.0000 constr: 0.0000 atom: 3 charge: 8.0373 magn: -0.0000 constr: 0.0000 atom: 4 charge: 8.0373 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.1834 magn: -0.0000 constr: 0.0000 atom: 6 charge: 5.1834 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 702.5 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 1863 PWs) bands (ev): -10.2893 -9.6038 2.6021 2.6021 2.6021 4.8940 4.9557 4.9557 4.9557 6.6803 6.6803 6.7976 6.7976 6.7976 7.6087 7.6087 7.7135 7.7135 7.7135 7.8441 7.8441 7.8441 8.0288 8.0288 8.0288 9.4943 9.4943 9.4943 9.9574 10.8857 10.8857 17.2191 17.2191 17.2191 k = 0.0000 0.0000 0.3307 ( 1867 PWs) bands (ev): -10.1155 -9.7711 2.8697 2.9644 2.9644 3.7535 4.2147 4.2147 5.7812 6.7144 6.8667 7.0823 7.2747 7.2747 7.4365 7.4965 7.5730 7.6768 7.7039 7.7039 7.8195 7.8878 7.9386 7.9386 8.1811 8.1811 9.2643 9.2643 10.8563 12.2156 12.3284 15.4985 16.8491 16.8491 k = 0.0000 0.3307 0.3307 ( 1865 PWs) bands (ev): -10.0168 -9.8444 2.5115 2.7984 3.4283 3.6092 4.0223 4.3791 6.1602 6.8504 6.9135 7.0384 7.2291 7.2948 7.3651 7.3742 7.5035 7.5951 7.6474 7.7465 7.7998 7.8101 8.0031 8.2004 8.2216 8.2693 8.8919 9.0827 11.3027 11.9188 13.0482 13.8760 16.1116 16.5003 k = 0.3307 0.3307 0.3307 ( 1842 PWs) bands (ev): -10.0654 -9.7646 2.7217 2.7217 2.7821 4.0313 4.1390 4.1390 6.3298 6.6757 6.6757 7.2292 7.2292 7.3603 7.3603 7.4602 7.4941 7.6072 7.6072 7.8666 7.8769 7.8769 7.9347 7.9347 8.3541 8.7780 8.7780 8.7912 11.8248 12.6030 12.6030 13.5504 14.3385 14.3385 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 1863 PWs) bands (ev): -10.2893 -9.6038 2.6021 2.6021 2.6021 4.8940 4.9557 4.9557 4.9557 6.6803 6.6803 6.7976 6.7976 6.7976 7.6087 7.6087 7.7135 7.7135 7.7135 7.8441 7.8441 7.8441 8.0288 8.0288 8.0288 9.4943 9.4943 9.4943 9.9574 10.8857 10.8857 17.2191 17.2191 17.2191 k = 0.0000 0.0000 0.3307 ( 1867 PWs) bands (ev): -10.1155 -9.7711 2.8697 2.9644 2.9644 3.7535 4.2147 4.2147 5.7812 6.7144 6.8667 7.0823 7.2747 7.2747 7.4365 7.4965 7.5730 7.6768 7.7039 7.7039 7.8195 7.8878 7.9386 7.9386 8.1811 8.1811 9.2643 9.2643 10.8563 12.2156 12.3284 15.4985 16.8491 16.8491 k = 0.0000 0.3307 0.3307 ( 1865 PWs) bands (ev): -10.0168 -9.8444 2.5115 2.7984 3.4283 3.6092 4.0223 4.3791 6.1602 6.8504 6.9135 7.0384 7.2291 7.2948 7.3651 7.3742 7.5035 7.5951 7.6474 7.7465 7.7998 7.8101 8.0031 8.2004 8.2216 8.2693 8.8919 9.0827 11.3027 11.9188 13.0482 13.8760 16.1116 16.5003 k = 0.3307 0.3307 0.3307 ( 1842 PWs) bands (ev): -10.0654 -9.7646 2.7217 2.7217 2.7821 4.0313 4.1390 4.1390 6.3298 6.6757 6.6757 7.2292 7.2292 7.3603 7.3603 7.4602 7.4941 7.6072 7.6072 7.8666 7.8769 7.8769 7.9347 7.9347 8.3541 8.7780 8.7780 8.7912 11.8248 12.6030 12.6030 13.5504 14.3385 14.3385 the Fermi energy is 9.7452 ev ! total energy = -935.97653274 Ry Harris-Foulkes estimate = -935.97653274 Ry estimated scf accuracy < 1.8E-09 Ry total all-electron energy = -13540.526096 Ry The total energy is the sum of the following terms: one-electron contribution = -212.35105901 Ry hartree contribution = 103.35898743 Ry xc contribution = -91.94605835 Ry ewald contribution = -329.75474673 Ry one-center paw contrib. = -405.28361679 Ry smearing contrib. (-TS) = -0.00003928 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 13 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 -0.00000000 -0.00000000 atom 3 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 atom 6 type 2 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 0.20 0.00000139 0.00000000 0.00000000 0.20 0.00 0.00 0.00000000 0.00000139 0.00000000 0.00 0.20 0.00 0.00000000 0.00000000 0.00000139 0.00 0.00 0.20 number of scf cycles = 3 number of bfgs steps = 2 enthalpy old = -935.9764086427 Ry enthalpy new = -935.9765327352 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0002419774 bohr new conv_thr = 0.0000000100 Ry new unit-cell volume = 544.64197 a.u.^3 ( 80.70761 Ang^3 ) CELL_PARAMETERS (alat= 8.10278661) 1.007865624 0.000000000 0.000000000 0.000000000 1.007865624 0.000000000 0.000000000 0.000000000 1.007865624 ATOMIC_POSITIONS (alat) Cu 0.251966406 0.251966406 0.755899218 Cu 0.755899218 0.251966406 0.251966406 Cu 0.251966406 0.755899218 0.251966406 Cu 0.755899218 0.755899218 0.755899218 O 0.503932812 0.503932812 0.503932812 O 0.000000000 0.000000000 0.000000000 Writing output data file cu2o.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 56.00871, renormalised to 56.00000 total cpu time spent up to now is 812.0 secs per-process dynamical memory: 62.8 Mb Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.12E-09, avg # of iterations = 1.0 Magnetic moment per site: atom: 1 charge: 8.0372 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.0372 magn: -0.0000 constr: 0.0000 atom: 3 charge: 8.0372 magn: -0.0000 constr: 0.0000 atom: 4 charge: 8.0372 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.1831 magn: -0.0000 constr: 0.0000 atom: 6 charge: 5.1831 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 829.4 secs total energy = -935.97652542 Ry Harris-Foulkes estimate = -935.95342962 Ry estimated scf accuracy < 0.00000513 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 9.16E-09, avg # of iterations = 4.0 Magnetic moment per site: atom: 1 charge: 8.0376 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.0376 magn: -0.0000 constr: 0.0000 atom: 3 charge: 8.0376 magn: -0.0000 constr: 0.0000 atom: 4 charge: 8.0376 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.1833 magn: -0.0000 constr: 0.0000 atom: 6 charge: 5.1833 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 844.5 secs total energy = -935.97653165 Ry Harris-Foulkes estimate = -935.97653843 Ry estimated scf accuracy < 0.00001273 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 9.16E-09, avg # of iterations = 3.0 Magnetic moment per site: atom: 1 charge: 8.0376 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.0376 magn: -0.0000 constr: 0.0000 atom: 3 charge: 8.0376 magn: -0.0000 constr: 0.0000 atom: 4 charge: 8.0376 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.1834 magn: -0.0000 constr: 0.0000 atom: 6 charge: 5.1834 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 857.1 secs total energy = -935.97653297 Ry Harris-Foulkes estimate = -935.97653335 Ry estimated scf accuracy < 0.00000212 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 3.78E-09, avg # of iterations = 3.0 Magnetic moment per site: atom: 1 charge: 8.0377 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.0377 magn: -0.0000 constr: 0.0000 atom: 3 charge: 8.0377 magn: -0.0000 constr: 0.0000 atom: 4 charge: 8.0377 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.1834 magn: -0.0000 constr: 0.0000 atom: 6 charge: 5.1834 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 869.7 secs total energy = -935.97653286 Ry Harris-Foulkes estimate = -935.97653317 Ry estimated scf accuracy < 0.00000120 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.14E-09, avg # of iterations = 1.2 Magnetic moment per site: atom: 1 charge: 8.0377 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.0377 magn: -0.0000 constr: 0.0000 atom: 3 charge: 8.0377 magn: -0.0000 constr: 0.0000 atom: 4 charge: 8.0377 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.1835 magn: -0.0000 constr: 0.0000 atom: 6 charge: 5.1835 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 881.7 secs total energy = -935.97653256 Ry Harris-Foulkes estimate = -935.97653292 Ry estimated scf accuracy < 0.00000054 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 9.61E-10, avg # of iterations = 3.0 Magnetic moment per site: atom: 1 charge: 8.0377 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.0377 magn: -0.0000 constr: 0.0000 atom: 3 charge: 8.0377 magn: -0.0000 constr: 0.0000 atom: 4 charge: 8.0377 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.1835 magn: -0.0000 constr: 0.0000 atom: 6 charge: 5.1835 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 894.7 secs total energy = -935.97653274 Ry Harris-Foulkes estimate = -935.97653272 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 4.14E-11, avg # of iterations = 3.2 Magnetic moment per site: atom: 1 charge: 8.0377 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.0377 magn: -0.0000 constr: 0.0000 atom: 3 charge: 8.0377 magn: -0.0000 constr: 0.0000 atom: 4 charge: 8.0377 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.1835 magn: -0.0000 constr: 0.0000 atom: 6 charge: 5.1835 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 908.2 secs total energy = -935.97653275 Ry Harris-Foulkes estimate = -935.97653276 Ry estimated scf accuracy < 0.00000008 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 4.14E-11, avg # of iterations = 1.0 Magnetic moment per site: atom: 1 charge: 8.0377 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.0377 magn: -0.0000 constr: 0.0000 atom: 3 charge: 8.0377 magn: -0.0000 constr: 0.0000 atom: 4 charge: 8.0377 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.1835 magn: -0.0000 constr: 0.0000 atom: 6 charge: 5.1835 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 921.0 secs total energy = -935.97653271 Ry Harris-Foulkes estimate = -935.97653275 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 4.14E-11, avg # of iterations = 3.0 Magnetic moment per site: atom: 1 charge: 8.0377 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.0377 magn: 0.0000 constr: 0.0000 atom: 3 charge: 8.0377 magn: 0.0000 constr: 0.0000 atom: 4 charge: 8.0377 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.1836 magn: -0.0000 constr: 0.0000 atom: 6 charge: 5.1836 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 936.2 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 1863 PWs) bands (ev): -10.2906 -9.6054 2.6009 2.6009 2.6009 4.8925 4.9540 4.9540 4.9540 6.6786 6.6786 6.7959 6.7959 6.7959 7.6067 7.6067 7.7115 7.7115 7.7115 7.8421 7.8421 7.8421 8.0267 8.0267 8.0267 9.4919 9.4919 9.4919 9.9546 10.8837 10.8837 17.2157 17.2157 17.2157 k = 0.0000 0.0000 0.3307 ( 1867 PWs) bands (ev): -10.1168 -9.7726 2.8684 2.9631 2.9631 3.7519 4.2132 4.2132 5.7796 6.7126 6.8649 7.0804 7.2728 7.2728 7.4345 7.4945 7.5710 7.6748 7.7019 7.7019 7.8174 7.8858 7.9365 7.9365 8.1789 8.1789 9.2619 9.2619 10.8535 12.2130 12.3262 15.4959 16.8458 16.8458 k = 0.0000 0.3307 0.3307 ( 1865 PWs) bands (ev): -10.0182 -9.8459 2.5103 2.7971 3.4269 3.6077 4.0208 4.3776 6.1586 6.8486 6.9117 7.0366 7.2272 7.2929 7.3632 7.3723 7.5015 7.5932 7.6454 7.7445 7.7977 7.8080 8.0010 8.1983 8.2194 8.2671 8.8895 9.0803 11.2999 11.9163 13.0455 13.8734 16.1088 16.4973 k = 0.3307 0.3307 0.3307 ( 1842 PWs) bands (ev): -10.0668 -9.7661 2.7204 2.7204 2.7808 4.0299 4.1375 4.1375 6.3281 6.6739 6.6739 7.2273 7.2273 7.3583 7.3583 7.4582 7.4921 7.6052 7.6052 7.8646 7.8749 7.8749 7.9326 7.9326 8.3518 8.7757 8.7757 8.7889 11.8221 12.6006 12.6006 13.5475 14.3357 14.3357 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 1863 PWs) bands (ev): -10.2906 -9.6054 2.6009 2.6009 2.6009 4.8925 4.9540 4.9540 4.9540 6.6786 6.6786 6.7959 6.7959 6.7959 7.6067 7.6067 7.7115 7.7115 7.7115 7.8421 7.8421 7.8421 8.0267 8.0267 8.0267 9.4919 9.4919 9.4919 9.9546 10.8837 10.8837 17.2157 17.2157 17.2157 k = 0.0000 0.0000 0.3307 ( 1867 PWs) bands (ev): -10.1168 -9.7726 2.8684 2.9631 2.9631 3.7519 4.2132 4.2132 5.7796 6.7126 6.8649 7.0804 7.2728 7.2728 7.4345 7.4945 7.5710 7.6748 7.7019 7.7019 7.8174 7.8858 7.9365 7.9365 8.1789 8.1789 9.2619 9.2619 10.8535 12.2130 12.3262 15.4959 16.8458 16.8458 k = 0.0000 0.3307 0.3307 ( 1865 PWs) bands (ev): -10.0182 -9.8459 2.5103 2.7971 3.4269 3.6077 4.0208 4.3776 6.1586 6.8486 6.9117 7.0366 7.2272 7.2929 7.3632 7.3723 7.5015 7.5932 7.6454 7.7445 7.7977 7.8080 8.0010 8.1983 8.2194 8.2671 8.8895 9.0803 11.2999 11.9163 13.0455 13.8734 16.1088 16.4973 k = 0.3307 0.3307 0.3307 ( 1842 PWs) bands (ev): -10.0668 -9.7661 2.7204 2.7204 2.7808 4.0299 4.1375 4.1375 6.3281 6.6739 6.6739 7.2273 7.2273 7.3583 7.3583 7.4582 7.4921 7.6052 7.6052 7.8646 7.8749 7.8749 7.9326 7.9326 8.3518 8.7757 8.7757 8.7889 11.8221 12.6006 12.6006 13.5475 14.3357 14.3357 the Fermi energy is 9.7425 ev ! total energy = -935.97653272 Ry Harris-Foulkes estimate = -935.97653272 Ry estimated scf accuracy < 2.3E-09 Ry total all-electron energy = -13540.526096 Ry The total energy is the sum of the following terms: one-electron contribution = -212.37802583 Ry hartree contribution = 103.36836441 Ry xc contribution = -91.94567203 Ry ewald contribution = -329.73765084 Ry one-center paw contrib. = -405.28350897 Ry smearing contrib. (-TS) = -0.00003944 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 9 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 -0.00000000 -0.00000000 atom 2 type 1 force = 0.00000000 -0.00000000 -0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 atom 6 type 2 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 0.03 0.00000022 0.00000000 0.00000000 0.03 0.00 0.00 0.00000000 0.00000022 0.00000000 0.00 0.03 0.00 0.00000000 0.00000000 0.00000022 0.00 0.00 0.03 Begin final coordinates new unit-cell volume = 544.64197 a.u.^3 ( 80.70761 Ang^3 ) CELL_PARAMETERS (alat= 8.10278661) 1.007865624 0.000000000 0.000000000 0.000000000 1.007865624 0.000000000 0.000000000 0.000000000 1.007865624 ATOMIC_POSITIONS (alat) Cu 0.251966406 0.251966406 0.755899218 Cu 0.755899218 0.251966406 0.251966406 Cu 0.251966406 0.755899218 0.251966406 Cu 0.755899218 0.755899218 0.755899218 O 0.503932812 0.503932812 0.503932812 O 0.000000000 0.000000000 0.000000000 End final coordinates lsda relaxation : a final configuration with zero absolute magnetization has been found the program is checking if it is really the minimum energy structure by performing a new scf iteration without any "electronic" history Initial potential from superposition of free atoms starting charge 55.99891, renormalised to 56.00000 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine diropn (10): can't open a connected unit %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 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. --------------------------------------------------------------------------