Program PWSCF v.5.0.2 (svn rev. 9392) starts on 14Apr2014 at 2:22:17 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 24 processors R & G space division: proc/nbgrp/npool/nimage = 24 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 Reading input from ./vcrelax/relax.in file H.pz-vbc.UPF: wavefunction(s) 1S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: scalapack distributed-memory algorithm (size of sub-group: 3* 3 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 1082 1082 307 21867 21867 3303 Max 1084 1084 309 21868 21868 3304 Sum 26003 26003 7389 524829 524829 79285 Title: Germanium bravais-lattice index = 0 lattice parameter (alat) = 4.8377 a.u. unit-cell volume = 3884.9955 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 12.00 number of Kohn-Sham states= 10 kinetic-energy cutoff = 100.0000 Ry charge density cutoff = 400.0000 Ry convergence threshold = 1.0E-15 mixing beta = 0.5000 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)= 4.837700 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) = ( 7.235000 0.000000 0.000000 ) a(2) = ( 0.000000 4.824250 0.000000 ) a(3) = ( 0.000000 0.000000 0.983117 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 0.138217 0.000000 0.000000 ) b(2) = ( 0.000000 0.207286 0.000000 ) b(3) = ( 0.000000 0.000000 1.017173 ) PseudoPot. # 1 for C read from file: ./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 H read from file: ./H.pz-vbc.UPF MD5 check sum: 90becb985b714f09656c73597998d266 Pseudo is Norm-conserving, Zval = 1.0 Generated by new atomic code, or converted to UPF format Using radial grid of 131 points, 0 beta functions with: atomic species valence mass pseudopotential CA 4.00 12.01070 C ( 1.00) HA 1.00 1.00794 H ( 1.00) 2 Sym. Ops. (no inversion) found (note: 2 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) Cartesian axes site n. atom positions (alat units) 1 CA tau( 1) = ( 0.6710545 0.6600863 0.0000000 ) 2 HA tau( 2) = ( 1.0941763 0.5726827 0.0000000 ) 3 HA tau( 3) = ( 0.6433222 1.0912509 0.0000000 ) 4 CA tau( 4) = ( 0.4286597 0.4493491 0.4915587 ) 5 HA tau( 5) = ( 0.0055353 0.5367350 0.4915587 ) 6 HA tau( 6) = ( 0.4564121 0.0181846 0.4915587 ) number of k points= 4 gaussian smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.3333333 k( 2) = ( 0.0000000 0.0000000 0.1695288), wk = 0.6666667 k( 3) = ( 0.0000000 0.0000000 0.3390575), wk = 0.6666667 k( 4) = ( 0.0000000 0.0000000 -0.5085863), wk = 0.3333333 Dense grid: 524829 G-vectors FFT dimensions: ( 225, 150, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.42 Mb ( 2746, 10) NL pseudopotentials 0.08 Mb ( 2746, 2) Each V/rho on FFT grid 1.03 Mb ( 67500) Each G-vector array 0.17 Mb ( 21868) G-vector shells 0.17 Mb ( 21868) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.68 Mb ( 2746, 40) Each subspace H/S matrix 0.00 Mb ( 13, 13) Each matrix 0.00 Mb ( 2, 10) Arrays for rho mixing 8.24 Mb ( 67500, 8) Initial potential from superposition of free atoms Check: negative starting charge= -0.059403 starting charge 11.99984, renormalised to 12.00000 negative rho (up, down): 0.594E-01 0.000E+00 Starting wfc are 12 randomized atomic wfcs total cpu time spent up to now is 1.8 secs Self-consistent Calculation iteration # 1 ecut= 100.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.5 negative rho (up, down): 0.295E-01 0.000E+00 total cpu time spent up to now is 5.2 secs total energy = -27.28515754 Ry Harris-Foulkes estimate = -27.75867272 Ry estimated scf accuracy < 0.82996504 Ry iteration # 2 ecut= 100.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.92E-03, avg # of iterations = 3.5 negative rho (up, down): 0.158E-01 0.000E+00 total cpu time spent up to now is 7.8 secs total energy = -27.44184602 Ry Harris-Foulkes estimate = -27.46863335 Ry estimated scf accuracy < 0.06774019 Ry iteration # 3 ecut= 100.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 5.65E-04, avg # of iterations = 4.5 negative rho (up, down): 0.203E-02 0.000E+00 total cpu time spent up to now is 10.5 secs total energy = -27.44454070 Ry Harris-Foulkes estimate = -27.44874110 Ry estimated scf accuracy < 0.01019265 Ry iteration # 4 ecut= 100.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 8.49E-05, avg # of iterations = 7.0 negative rho (up, down): 0.125E-02 0.000E+00 total cpu time spent up to now is 13.6 secs total energy = -27.44572946 Ry Harris-Foulkes estimate = -27.44584303 Ry estimated scf accuracy < 0.00021177 Ry iteration # 5 ecut= 100.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.76E-06, avg # of iterations = 9.2 negative rho (up, down): 0.224E-03 0.000E+00 total cpu time spent up to now is 17.5 secs total energy = -27.44578827 Ry Harris-Foulkes estimate = -27.44578502 Ry estimated scf accuracy < 0.00001024 Ry iteration # 6 ecut= 100.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 8.54E-08, avg # of iterations = 4.8 negative rho (up, down): 0.491E-04 0.000E+00 total cpu time spent up to now is 20.5 secs total energy = -27.44578973 Ry Harris-Foulkes estimate = -27.44578980 Ry estimated scf accuracy < 0.00000130 Ry iteration # 7 ecut= 100.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.08E-08, avg # of iterations = 4.5 negative rho (up, down): 0.497E-05 0.000E+00 total cpu time spent up to now is 23.3 secs total energy = -27.44579008 Ry Harris-Foulkes estimate = -27.44579003 Ry estimated scf accuracy < 0.00000005 Ry iteration # 8 ecut= 100.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.97E-10, avg # of iterations = 4.0 negative rho (up, down): 0.299E-06 0.000E+00 total cpu time spent up to now is 25.8 secs total energy = -27.44578998 Ry Harris-Foulkes estimate = -27.44579009 Ry estimated scf accuracy < 4.4E-09 Ry iteration # 9 ecut= 100.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.65E-11, avg # of iterations = 2.0 total cpu time spent up to now is 28.2 secs total energy = -27.44578998 Ry Harris-Foulkes estimate = -27.44578998 Ry estimated scf accuracy < 3.5E-10 Ry iteration # 10 ecut= 100.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.88E-12, avg # of iterations = 2.0 total cpu time spent up to now is 30.6 secs total energy = -27.44578998 Ry Harris-Foulkes estimate = -27.44578998 Ry estimated scf accuracy < 1.8E-11 Ry iteration # 11 ecut= 100.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.50E-13, avg # of iterations = 2.0 total cpu time spent up to now is 33.0 secs total energy = -27.44578998 Ry Harris-Foulkes estimate = -27.44578998 Ry estimated scf accuracy < 5.4E-13 Ry iteration # 12 ecut= 100.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 35.0 secs total energy = -27.44578998 Ry Harris-Foulkes estimate = -27.44578998 Ry estimated scf accuracy < 2.8E-14 Ry iteration # 13 ecut= 100.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 37.1 secs total energy = -27.44578998 Ry Harris-Foulkes estimate = -27.44578998 Ry estimated scf accuracy < 3.2E-15 Ry iteration # 14 ecut= 100.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 38.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 65727 PWs) bands (ev): -19.9522 -13.7940 -11.8223 -7.3912 -7.0602 -6.4965 -0.3044 0.0206 0.1632 0.5733 k = 0.0000 0.0000 0.1695 ( 65633 PWs) bands (ev): -19.4789 -13.4808 -11.3516 -8.4051 -7.4635 -6.9673 0.1885 0.6523 0.7950 1.2249 k = 0.0000 0.0000 0.3391 ( 65535 PWs) bands (ev): -18.0799 -13.5118 -10.6246 -10.0461 -8.1247 -7.1437 1.3404 2.5168 2.6798 2.9414 k = 0.0000 0.0000-0.5086 ( 65460 PWs) bands (ev): -15.8593 -15.8593 -9.6272 -9.6272 -8.3355 -8.3355 3.3960 3.3960 4.3355 4.3355 the Fermi energy is -4.6363 ev ! total energy = -27.44578998 Ry Harris-Foulkes estimate = -27.44578998 Ry estimated scf accuracy < 1.4E-16 Ry The total energy is the sum of the following terms: one-electron contribution = -161.76300746 Ry hartree contribution = 82.29652573 Ry xc contribution = -9.72928028 Ry ewald contribution = 61.74997203 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00000147 -0.00000214 0.00000000 atom 2 type 2 force = 0.00000123 -0.00000118 0.00000000 atom 3 type 2 force = 0.00000249 0.00000084 0.00000000 atom 4 type 1 force = 0.00000210 0.00000240 0.00000000 atom 5 type 2 force = -0.00000062 0.00000077 0.00000000 atom 6 type 2 force = -0.00000373 -0.00000067 0.00000000 Total force = 0.000006 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -0.24 -0.00000245 0.00000002 0.00000000 -0.36 0.00 0.00 0.00000002 -0.00000246 0.00000000 0.00 -0.36 0.00 0.00000000 0.00000000 0.00000002 0.00 0.00 0.00 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 enthalpy new = -27.4457899781 Ry new trust radius = 0.0000059948 bohr new conv_thr = 1.0E-15 Ry new unit-cell volume = 3884.99735 a.u.^3 ( 575.69720 Ang^3 ) CELL_PARAMETERS (alat= 4.83770000) 7.235000000 0.000000000 0.000000000 0.000000000 4.824250000 0.000000000 0.000000000 0.000000000 0.983117863 ATOMIC_POSITIONS (crystal) CA 0.092751100 0.136826623 0.000000000 HA 0.151233801 0.118709107 0.000000000 HA 0.088918133 0.226201190 0.000000000 CA 0.059248121 0.093143924 0.500000000 HA 0.000765052 0.111257747 0.500000000 HA 0.063083798 0.003769388 0.500000000 Writing output data file GEPH_kgrid_116.save Check: negative starting charge= -0.059403 NEW-OLD atomic charge density approx. for the potential NEW k-points: k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.3333333 k( 2) = ( 0.0000000 0.0000000 0.1695287), wk = 0.6666667 k( 3) = ( 0.0000000 0.0000000 0.3390573), wk = 0.6666667 k( 4) = ( 0.0000000 0.0000000 -0.5085860), wk = 0.3333333 Check: negative starting charge= -0.059403 negative rho (up, down): 0.557E-06 0.000E+00 extrapolated charge 12.00001, renormalised to 12.00000 total cpu time spent up to now is 40.5 secs Self-consistent Calculation iteration # 1 ecut= 100.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.51E-13, avg # of iterations = 2.5 negative rho (up, down): 0.205E-06 0.000E+00 total cpu time spent up to now is 44.9 secs total energy = -27.44578998 Ry Harris-Foulkes estimate = -27.44571694 Ry estimated scf accuracy < 2.8E-11 Ry iteration # 2 ecut= 100.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.30E-13, avg # of iterations = 2.8 negative rho (up, down): 0.130E-06 0.000E+00 total cpu time spent up to now is 47.4 secs total energy = -27.44578998 Ry Harris-Foulkes estimate = -27.44578998 Ry estimated scf accuracy < 3.2E-11 Ry iteration # 3 ecut= 100.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.30E-13, avg # of iterations = 1.5 total cpu time spent up to now is 49.5 secs total energy = -27.44578998 Ry Harris-Foulkes estimate = -27.44578998 Ry estimated scf accuracy < 5.7E-12 Ry iteration # 4 ecut= 100.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 2.0 total cpu time spent up to now is 51.8 secs total energy = -27.44578998 Ry Harris-Foulkes estimate = -27.44578998 Ry estimated scf accuracy < 7.3E-13 Ry iteration # 5 ecut= 100.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 53.8 secs total energy = -27.44578998 Ry Harris-Foulkes estimate = -27.44578998 Ry estimated scf accuracy < 8.5E-14 Ry iteration # 6 ecut= 100.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 55.8 secs total energy = -27.44578998 Ry Harris-Foulkes estimate = -27.44578998 Ry estimated scf accuracy < 9.1E-15 Ry iteration # 7 ecut= 100.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 57.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 65727 PWs) bands (ev): -19.9522 -13.7940 -11.8223 -7.3912 -7.0602 -6.4965 -0.3044 0.0206 0.1632 0.5731 k = 0.0000 0.0000 0.1695 ( 65633 PWs) bands (ev): -19.4789 -13.4807 -11.3516 -8.4052 -7.4635 -6.9673 0.1885 0.6523 0.7950 1.2247 k = 0.0000 0.0000 0.3391 ( 65535 PWs) bands (ev): -18.0799 -13.5118 -10.6246 -10.0461 -8.1247 -7.1437 1.3404 2.5168 2.6798 2.9412 k = 0.0000 0.0000-0.5086 ( 65460 PWs) bands (ev): -15.8594 -15.8594 -9.6272 -9.6272 -8.3355 -8.3355 3.3959 3.3959 4.3355 4.3355 the Fermi energy is -4.6363 ev ! total energy = -27.44578998 Ry Harris-Foulkes estimate = -27.44578998 Ry estimated scf accuracy < 9.6E-16 Ry The total energy is the sum of the following terms: one-electron contribution = -161.76294457 Ry hartree contribution = 82.29649153 Ry xc contribution = -9.72927817 Ry ewald contribution = 61.74994122 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 7 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000300 0.00000190 0.00000000 atom 2 type 2 force = -0.00000107 -0.00000042 0.00000000 atom 3 type 2 force = 0.00000025 -0.00000105 0.00000000 atom 4 type 1 force = -0.00000304 -0.00000197 0.00000000 atom 5 type 2 force = 0.00000099 0.00000044 0.00000000 atom 6 type 2 force = -0.00000013 0.00000110 0.00000000 Total force = 0.000006 Total SCF correction = 0.000005 SCF correction compared to forces is large: reduce conv_thr to get better values entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -0.24 -0.00000245 0.00000002 0.00000000 -0.36 0.00 0.00 0.00000002 -0.00000246 0.00000000 0.00 -0.36 0.00 0.00000000 0.00000000 0.00000002 0.00 0.00 0.00 number of scf cycles = 2 number of bfgs steps = 1 enthalpy old = -27.4457899781 Ry enthalpy new = -27.4457899781 Ry CASE: enthalpy_new < enthalpy_old small trust_radius: resetting bfgs history new trust radius = 0.0000058823 bohr new conv_thr = 5.9E-16 Ry new unit-cell volume = 3884.99918 a.u.^3 ( 575.69748 Ang^3 ) CELL_PARAMETERS (alat= 4.83770000) 7.235000000 0.000000000 0.000000000 0.000000000 4.824250000 0.000000000 0.000000000 0.000000000 0.983118327 ATOMIC_POSITIONS (crystal) CA 0.092751186 0.136826704 0.000000000 HA 0.151233771 0.118709088 0.000000000 HA 0.088918140 0.226201145 0.000000000 CA 0.059248034 0.093143839 0.500000000 HA 0.000765081 0.111257766 0.500000000 HA 0.063083795 0.003769435 0.500000000 Writing output data file GEPH_kgrid_116.save Check: negative starting charge= -0.059403 NEW-OLD atomic charge density approx. for the potential NEW k-points: k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.3333333 k( 2) = ( 0.0000000 0.0000000 0.1695286), wk = 0.6666667 k( 3) = ( 0.0000000 0.0000000 0.3390572), wk = 0.6666667 k( 4) = ( 0.0000000 0.0000000 -0.5085858), wk = 0.3333333 Check: negative starting charge= -0.059403 negative rho (up, down): 0.395E-06 0.000E+00 extrapolated charge 12.00001, renormalised to 12.00000 total cpu time spent up to now is 59.2 secs Self-consistent Calculation iteration # 1 ecut= 100.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.16E-14, avg # of iterations = 3.2 negative rho (up, down): 0.136E-06 0.000E+00 total cpu time spent up to now is 63.8 secs total energy = -27.44578998 Ry Harris-Foulkes estimate = -27.44571831 Ry estimated scf accuracy < 2.0E-11 Ry iteration # 2 ecut= 100.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.64E-13, avg # of iterations = 3.0 negative rho (up, down): 0.872E-07 0.000E+00 total cpu time spent up to now is 66.4 secs total energy = -27.44578998 Ry Harris-Foulkes estimate = -27.44578998 Ry estimated scf accuracy < 3.1E-11 Ry iteration # 3 ecut= 100.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.64E-13, avg # of iterations = 1.5 total cpu time spent up to now is 68.5 secs total energy = -27.44578998 Ry Harris-Foulkes estimate = -27.44578998 Ry estimated scf accuracy < 7.1E-12 Ry iteration # 4 ecut= 100.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 2.0 total cpu time spent up to now is 70.8 secs total energy = -27.44578998 Ry Harris-Foulkes estimate = -27.44578998 Ry estimated scf accuracy < 8.5E-13 Ry iteration # 5 ecut= 100.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 72.7 secs total energy = -27.44578998 Ry Harris-Foulkes estimate = -27.44578998 Ry estimated scf accuracy < 5.5E-13 Ry iteration # 6 ecut= 100.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 74.7 secs total energy = -27.44578998 Ry Harris-Foulkes estimate = -27.44578998 Ry estimated scf accuracy < 1.4E-15 Ry iteration # 7 ecut= 100.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 76.7 secs total energy = -27.44578998 Ry Harris-Foulkes estimate = -27.44578998 Ry estimated scf accuracy < 3.7E-15 Ry iteration # 8 ecut= 100.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 78.8 secs total energy = -27.44578998 Ry Harris-Foulkes estimate = -27.44578998 Ry estimated scf accuracy < 7.3E-15 Ry iteration # 9 ecut= 100.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 80.8 secs total energy = -27.44578998 Ry Harris-Foulkes estimate = -27.44578998 Ry estimated scf accuracy < 1.2E-15 Ry iteration # 10 ecut= 100.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 82.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 65727 PWs) bands (ev): -19.9521 -13.7940 -11.8223 -7.3912 -7.0602 -6.4965 -0.3044 0.0206 0.1632 0.5731 k = 0.0000 0.0000 0.1695 ( 65633 PWs) bands (ev): -19.4788 -13.4808 -11.3516 -8.4051 -7.4635 -6.9673 0.1885 0.6523 0.7950 1.2247 k = 0.0000 0.0000 0.3391 ( 65535 PWs) bands (ev): -18.0799 -13.5118 -10.6246 -10.0461 -8.1247 -7.1438 1.3404 2.5168 2.6798 2.9411 k = 0.0000 0.0000-0.5086 ( 65460 PWs) bands (ev): -15.8593 -15.8593 -9.6272 -9.6272 -8.3355 -8.3355 3.3959 3.3959 4.3355 4.3355 the Fermi energy is -4.6363 ev ! total energy = -27.44578998 Ry Harris-Foulkes estimate = -27.44578998 Ry estimated scf accuracy < 1.7E-17 Ry The total energy is the sum of the following terms: one-electron contribution = -161.76285004 Ry hartree contribution = 82.29644699 Ry xc contribution = -9.72927869 Ry ewald contribution = 61.74989176 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00000294 -0.00000266 0.00000000 atom 2 type 2 force = 0.00000167 -0.00000141 0.00000000 atom 3 type 2 force = 0.00000237 0.00000077 0.00000000 atom 4 type 1 force = 0.00000334 0.00000276 0.00000000 atom 5 type 2 force = -0.00000114 0.00000125 0.00000000 atom 6 type 2 force = -0.00000331 -0.00000071 0.00000000 Total force = 0.000008 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -0.24 -0.00000245 0.00000002 0.00000000 -0.36 0.00 0.00 0.00000002 -0.00000246 0.00000000 0.00 -0.36 0.00 0.00000000 0.00000000 0.00000002 0.00 0.00 0.00 number of scf cycles = 3 number of bfgs steps = 2 enthalpy old = -27.4457899781 Ry enthalpy new = -27.4457899781 Ry CASE: enthalpy_new < enthalpy_old Message from routine bfgs: history already reset at previous step: stopping small trust_radius: resetting bfgs history new trust radius = 0.0000053942 bohr new conv_thr = 2.7E-16 Ry new unit-cell volume = 3885.00087 a.u.^3 ( 575.69772 Ang^3 ) CELL_PARAMETERS (alat= 4.83770000) 7.235000000 0.000000000 0.000000000 0.000000000 4.824250000 0.000000000 0.000000000 0.000000000 0.983118752 ATOMIC_POSITIONS (crystal) CA 0.092751102 0.136826590 0.000000000 HA 0.151233818 0.118709028 0.000000000 HA 0.088918208 0.226201178 0.000000000 CA 0.059248129 0.093143958 0.500000000 HA 0.000765048 0.111257819 0.500000000 HA 0.063083700 0.003769405 0.500000000 Writing output data file GEPH_kgrid_116.save Check: negative starting charge= -0.059403 NEW-OLD atomic charge density approx. for the potential NEW k-points: k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.3333333 k( 2) = ( 0.0000000 0.0000000 0.1695285), wk = 0.6666667 k( 3) = ( 0.0000000 0.0000000 0.3390570), wk = 0.6666667 k( 4) = ( 0.0000000 0.0000000 -0.5085856), wk = 0.3333333 Check: negative starting charge= -0.059403 negative rho (up, down): 0.672E-06 0.000E+00 extrapolated charge 12.00001, renormalised to 12.00000 total cpu time spent up to now is 84.2 secs Self-consistent Calculation iteration # 1 ecut= 100.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.63E-13, avg # of iterations = 2.8 negative rho (up, down): 0.254E-06 0.000E+00 total cpu time spent up to now is 88.6 secs total energy = -27.44578998 Ry Harris-Foulkes estimate = -27.44572426 Ry estimated scf accuracy < 2.8E-11 Ry iteration # 2 ecut= 100.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.34E-13, avg # of iterations = 2.5 negative rho (up, down): 0.160E-06 0.000E+00 total cpu time spent up to now is 91.1 secs total energy = -27.44578998 Ry Harris-Foulkes estimate = -27.44578998 Ry estimated scf accuracy < 2.6E-11 Ry iteration # 3 ecut= 100.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.20E-13, avg # of iterations = 1.5 total cpu time spent up to now is 93.1 secs total energy = -27.44578998 Ry Harris-Foulkes estimate = -27.44578998 Ry estimated scf accuracy < 4.1E-12 Ry iteration # 4 ecut= 100.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 2.0 total cpu time spent up to now is 95.3 secs total energy = -27.44578998 Ry Harris-Foulkes estimate = -27.44578998 Ry estimated scf accuracy < 6.9E-13 Ry iteration # 5 ecut= 100.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 97.3 secs total energy = -27.44578998 Ry Harris-Foulkes estimate = -27.44578998 Ry estimated scf accuracy < 5.0E-14 Ry iteration # 6 ecut= 100.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 99.3 secs total energy = -27.44578998 Ry Harris-Foulkes estimate = -27.44578998 Ry estimated scf accuracy < 1.1E-14 Ry iteration # 7 ecut= 100.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 101.3 secs total energy = -27.44578998 Ry Harris-Foulkes estimate = -27.44578998 Ry estimated scf accuracy < 1.1E-15 Ry iteration # 8 ecut= 100.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 103.3 secs total energy = -27.44578998 Ry Harris-Foulkes estimate = -27.44578998 Ry estimated scf accuracy < 3.1E-16 Ry iteration # 9 ecut= 100.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 105.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 65727 PWs) bands (ev): -19.9522 -13.7940 -11.8223 -7.3912 -7.0602 -6.4966 -0.3044 0.0206 0.1632 0.5730 k = 0.0000 0.0000 0.1695 ( 65633 PWs) bands (ev): -19.4789 -13.4807 -11.3516 -8.4052 -7.4635 -6.9673 0.1885 0.6523 0.7950 1.2246 k = 0.0000 0.0000 0.3391 ( 65535 PWs) bands (ev): -18.0799 -13.5118 -10.6246 -10.0461 -8.1247 -7.1437 1.3404 2.5168 2.6798 2.9411 k = 0.0000 0.0000-0.5086 ( 65460 PWs) bands (ev): -15.8594 -15.8594 -9.6272 -9.6272 -8.3355 -8.3355 3.3959 3.3959 4.3355 4.3355 the Fermi energy is -4.6363 ev ! total energy = -27.44578998 Ry Harris-Foulkes estimate = -27.44578998 Ry estimated scf accuracy < 6.7E-17 Ry The total energy is the sum of the following terms: one-electron contribution = -161.76280580 Ry hartree contribution = 82.29642103 Ry xc contribution = -9.72927628 Ry ewald contribution = 61.74987108 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000324 0.00000145 0.00000000 atom 2 type 2 force = -0.00000079 -0.00000089 0.00000000 atom 3 type 2 force = 0.00000178 -0.00000088 0.00000000 atom 4 type 1 force = -0.00000286 -0.00000146 0.00000000 atom 5 type 2 force = 0.00000107 0.00000083 0.00000000 atom 6 type 2 force = -0.00000245 0.00000094 0.00000000 Total force = 0.000006 Total SCF correction = 0.000001 SCF correction compared to forces is large: reduce conv_thr to get better values entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -0.24 -0.00000245 0.00000002 0.00000000 -0.36 0.00 0.00 0.00000002 -0.00000246 0.00000000 0.00 -0.36 0.00 0.00000000 0.00000000 0.00000002 0.00 0.00 0.00 The maximum number of steps has been reached. End of BFGS Geometry Optimization Begin final coordinates new unit-cell volume = 3885.00087 a.u.^3 ( 575.69772 Ang^3 ) CELL_PARAMETERS (alat= 4.83770000) 7.235000000 0.000000000 0.000000000 0.000000000 4.824250000 0.000000000 0.000000000 0.000000000 0.983118752 ATOMIC_POSITIONS (crystal) CA 0.092751102 0.136826590 0.000000000 HA 0.151233818 0.118709028 0.000000000 HA 0.088918208 0.226201178 0.000000000 CA 0.059248129 0.093143958 0.500000000 HA 0.000765048 0.111257819 0.500000000 HA 0.063083700 0.003769405 0.500000000 End final coordinates A final scf calculation at the relaxed structure. The G-vectors are recalculated for the final unit cell Results may differ from those at the preceding step. Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 1082 1082 307 21867 21867 3303 Max 1084 1084 309 21868 21868 3304 Sum 26003 26003 7389 524829 524829 79285 Title: Germanium bravais-lattice index = 0 lattice parameter (alat) = 4.8377 a.u. unit-cell volume = 3885.0009 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 12.00 number of Kohn-Sham states= 10 kinetic-energy cutoff = 100.0000 Ry charge density cutoff = 400.0000 Ry convergence threshold = 2.7E-16 mixing beta = 0.5000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 4.837700 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) = ( 7.235000 0.000000 0.000000 ) a(2) = ( 0.000000 4.824250 0.000000 ) a(3) = ( 0.000000 0.000000 0.983119 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 0.138217 0.000000 0.000000 ) b(2) = ( 0.000000 0.207286 0.000000 ) b(3) = ( 0.000000 0.000000 1.017171 ) PseudoPot. # 1 for C read from file: ./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 H read from file: ./H.pz-vbc.UPF MD5 check sum: 90becb985b714f09656c73597998d266 Pseudo is Norm-conserving, Zval = 1.0 Generated by new atomic code, or converted to UPF format Using radial grid of 131 points, 0 beta functions with: atomic species valence mass pseudopotential CA 4.00 12.01070 C ( 1.00) HA 1.00 1.00794 H ( 1.00) 2 Sym. Ops. (no inversion) found (note: 2 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) Cartesian axes site n. atom positions (alat units) 1 CA tau( 1) = ( 0.6710542 0.6600857 0.0000000 ) 2 HA tau( 2) = ( 1.0941767 0.5726820 0.0000000 ) 3 HA tau( 3) = ( 0.6433232 1.0912510 0.0000000 ) 4 CA tau( 4) = ( 0.4286602 0.4493497 0.4915594 ) 5 HA tau( 5) = ( 0.0055351 0.5367355 0.4915594 ) 6 HA tau( 6) = ( 0.4564106 0.0181846 0.4915594 ) number of k points= 4 gaussian smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.3333333 k( 2) = ( 0.0000000 0.0000000 0.1695285), wk = 0.6666667 k( 3) = ( 0.0000000 0.0000000 0.3390570), wk = 0.6666667 k( 4) = ( 0.0000000 0.0000000 -0.5085856), wk = 0.3333333 Dense grid: 524829 G-vectors FFT dimensions: ( 225, 150, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.42 Mb ( 2746, 10) NL pseudopotentials 0.08 Mb ( 2746, 2) Each V/rho on FFT grid 1.03 Mb ( 67500) Each G-vector array 0.17 Mb ( 21868) G-vector shells 0.08 Mb ( 10845) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.68 Mb ( 2746, 40) Each subspace H/S matrix 0.00 Mb ( 13, 13) Each matrix 0.00 Mb ( 2, 10) Arrays for rho mixing 8.24 Mb ( 67500, 8) Initial potential from superposition of free atoms Check: negative starting charge= -0.059403 starting charge 11.99984, renormalised to 12.00000 negative rho (up, down): 0.594E-01 0.000E+00 Starting wfc are 12 randomized atomic wfcs Writing output data file GEPH_kgrid_116.save total cpu time spent up to now is 107.6 secs Self-consistent Calculation iteration # 1 ecut= 100.00 Ry beta=0.50 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.00E-06, avg # of iterations = 16.8 negative rho (up, down): 0.295E-01 0.000E+00 total cpu time spent up to now is 115.5 secs total energy = -27.29423965 Ry Harris-Foulkes estimate = -27.76100448 Ry estimated scf accuracy < 0.81964060 Ry iteration # 2 ecut= 100.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.83E-03, avg # of iterations = 2.8 negative rho (up, down): 0.157E-01 0.000E+00 total cpu time spent up to now is 118.0 secs total energy = -27.44227665 Ry Harris-Foulkes estimate = -27.46789974 Ry estimated scf accuracy < 0.06472647 Ry iteration # 3 ecut= 100.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 5.39E-04, avg # of iterations = 4.5 negative rho (up, down): 0.204E-02 0.000E+00 total cpu time spent up to now is 120.6 secs total energy = -27.44467101 Ry Harris-Foulkes estimate = -27.44877559 Ry estimated scf accuracy < 0.00998722 Ry iteration # 4 ecut= 100.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 8.32E-05, avg # of iterations = 5.0 negative rho (up, down): 0.119E-02 0.000E+00 total cpu time spent up to now is 123.6 secs total energy = -27.44574015 Ry Harris-Foulkes estimate = -27.44583055 Ry estimated scf accuracy < 0.00016948 Ry iteration # 5 ecut= 100.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.41E-06, avg # of iterations = 7.0 negative rho (up, down): 0.144E-03 0.000E+00 total cpu time spent up to now is 127.3 secs total energy = -27.44578916 Ry Harris-Foulkes estimate = -27.44578579 Ry estimated scf accuracy < 0.00000906 Ry iteration # 6 ecut= 100.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 7.55E-08, avg # of iterations = 4.8 negative rho (up, down): 0.262E-04 0.000E+00 total cpu time spent up to now is 130.2 secs total energy = -27.44578984 Ry Harris-Foulkes estimate = -27.44578995 Ry estimated scf accuracy < 0.00000084 Ry iteration # 7 ecut= 100.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 7.01E-09, avg # of iterations = 4.5 negative rho (up, down): 0.127E-05 0.000E+00 total cpu time spent up to now is 132.9 secs total energy = -27.44578996 Ry Harris-Foulkes estimate = -27.44579008 Ry estimated scf accuracy < 0.00000008 Ry iteration # 8 ecut= 100.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 7.05E-10, avg # of iterations = 3.8 negative rho (up, down): 0.327E-06 0.000E+00 total cpu time spent up to now is 135.5 secs total energy = -27.44578998 Ry Harris-Foulkes estimate = -27.44578998 Ry estimated scf accuracy < 3.2E-09 Ry iteration # 9 ecut= 100.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.66E-11, avg # of iterations = 2.0 negative rho (up, down): 0.217E-07 0.000E+00 total cpu time spent up to now is 137.9 secs total energy = -27.44578998 Ry Harris-Foulkes estimate = -27.44578998 Ry estimated scf accuracy < 1.2E-10 Ry iteration # 10 ecut= 100.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 9.80E-13, avg # of iterations = 2.0 total cpu time spent up to now is 140.3 secs total energy = -27.44578998 Ry Harris-Foulkes estimate = -27.44578998 Ry estimated scf accuracy < 1.6E-11 Ry iteration # 11 ecut= 100.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.30E-13, avg # of iterations = 2.0 total cpu time spent up to now is 142.6 secs total energy = -27.44578998 Ry Harris-Foulkes estimate = -27.44578998 Ry estimated scf accuracy < 2.9E-13 Ry iteration # 12 ecut= 100.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 144.6 secs total energy = -27.44578998 Ry Harris-Foulkes estimate = -27.44578998 Ry estimated scf accuracy < 9.4E-15 Ry iteration # 13 ecut= 100.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 146.6 secs total energy = -27.44578998 Ry Harris-Foulkes estimate = -27.44578998 Ry estimated scf accuracy < 1.6E-15 Ry iteration # 14 ecut= 100.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 148.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 65727 PWs) bands (ev): -19.9522 -13.7940 -11.8223 -7.3912 -7.0602 -6.4966 -0.3044 0.0206 0.1632 0.5731 k = 0.0000 0.0000 0.1695 ( 65633 PWs) bands (ev): -19.4789 -13.4807 -11.3516 -8.4052 -7.4635 -6.9673 0.1885 0.6523 0.7950 1.2247 k = 0.0000 0.0000 0.3391 ( 65535 PWs) bands (ev): -18.0799 -13.5118 -10.6246 -10.0461 -8.1247 -7.1437 1.3404 2.5168 2.6798 2.9412 k = 0.0000 0.0000-0.5086 ( 65460 PWs) bands (ev): -15.8594 -15.8594 -9.6272 -9.6272 -8.3355 -8.3355 3.3959 3.3959 4.3355 4.3355 the Fermi energy is -4.6363 ev ! total energy = -27.44578998 Ry Harris-Foulkes estimate = -27.44578998 Ry estimated scf accuracy < 2.6E-16 Ry The total energy is the sum of the following terms: one-electron contribution = -161.76280581 Ry hartree contribution = 82.29642103 Ry xc contribution = -9.72927628 Ry ewald contribution = 61.74987108 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000277 0.00000120 0.00000000 atom 2 type 2 force = -0.00000046 -0.00000104 0.00000000 atom 3 type 2 force = 0.00000229 -0.00000080 0.00000000 atom 4 type 1 force = -0.00000239 -0.00000117 0.00000000 atom 5 type 2 force = 0.00000088 0.00000096 0.00000000 atom 6 type 2 force = -0.00000309 0.00000085 0.00000000 Total force = 0.000006 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -0.24 -0.00000245 0.00000002 0.00000000 -0.36 0.00 0.00 0.00000002 -0.00000246 0.00000000 0.00 -0.36 0.00 0.00000000 0.00000000 0.00000002 0.00 0.00 0.00 Writing output data file GEPH_kgrid_116.save init_run : 2.94s CPU 3.33s WALL ( 2 calls) electrons : 115.82s CPU 139.41s WALL ( 5 calls) update_pot : 2.11s CPU 2.17s WALL ( 3 calls) forces : 1.14s CPU 1.18s WALL ( 5 calls) stress : 1.44s CPU 1.51s WALL ( 5 calls) Called by init_run: wfcinit : 1.37s CPU 1.68s WALL ( 2 calls) potinit : 0.41s CPU 0.43s WALL ( 2 calls) Called by electrons: c_bands : 88.51s CPU 106.94s WALL ( 57 calls) sum_band : 19.28s CPU 23.31s WALL ( 57 calls) v_of_rho : 1.49s CPU 1.67s WALL ( 59 calls) mix_rho : 1.70s CPU 1.88s WALL ( 57 calls) Called by c_bands: init_us_2 : 0.31s CPU 0.34s WALL ( 504 calls) cegterg : 88.30s CPU 106.44s WALL ( 228 calls) Called by *egterg: h_psi : 79.88s CPU 96.98s WALL ( 849 calls) g_psi : 0.31s CPU 0.29s WALL ( 613 calls) cdiaghg : 2.61s CPU 2.64s WALL ( 817 calls) Called by h_psi: add_vuspsi : 0.30s CPU 0.32s WALL ( 849 calls) General routines calbec : 0.60s CPU 0.64s WALL ( 889 calls) fft : 3.14s CPU 3.50s WALL ( 265 calls) fftw : 81.96s CPU 102.40s WALL ( 14284 calls) davcio : 0.02s CPU 0.55s WALL ( 732 calls) Parallel routines fft_scatter : 40.21s CPU 53.30s WALL ( 14549 calls) PWSCF : 2m 4.73s CPU 2m29.10s WALL This run was terminated on: 2:24:47 14Apr2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=