Program PWSCF v.6.0 (svn rev. 13286) starts on 7Feb2017 at 15:35:13 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 2 processors R & G space division: proc/nbgrp/npool/nimage = 2 Waiting for input... Reading input from standard input Message from routine read_cards : DEPRECATED: no units specified in ATOMIC_POSITIONS card Message from routine read_cards : ATOMIC_POSITIONS: units set to alat 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 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 174 174 54 12296 12296 2232 Max 175 175 55 12311 12311 2237 Sum 349 349 109 24607 24607 4469 Title: AlAs 110 surface slab, relaxed (central plane fixed) bravais-lattice index = 8 lattice parameter (alat) = 7.4246 a.u. unit-cell volume = 3472.8750 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 2 number of electrons = 56.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 14.0000 Ry charge density cutoff = 56.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 7.424621 celldm(2)= 1.414214 celldm(3)= 6.000000 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 1.414214 0.000000 ) a(3) = ( 0.000000 0.000000 6.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 0.707107 0.000000 ) b(3) = ( 0.000000 0.000000 0.166667 ) PseudoPot. # 1 for Al read from file: /home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/pietro/espresso-svn/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 4 Sym. Ops. (no inversion) found ( 2 have fractional translation) Cartesian axes site n. atom positions (alat units) 1 As tau( 1) = ( 0.0000000 -0.0447772 -0.0581587 ) 2 Al tau( 2) = ( 0.5000000 0.2514603 0.1135255 ) 3 As tau( 3) = ( 0.5000000 0.7122790 0.5041839 ) 4 Al tau( 4) = ( 0.0000000 1.0676335 0.4804606 ) 5 As tau( 5) = ( 0.0000000 -0.0039371 0.9958267 ) 6 Al tau( 6) = ( 0.5000000 0.3514010 1.0042202 ) 7 As tau( 7) = ( 0.0000000 -0.0039371 2.0041733 ) 8 Al tau( 8) = ( 0.5000000 0.3514010 1.9957798 ) 9 As tau( 9) = ( 0.5000000 0.7122790 2.4958161 ) 10 Al tau( 10) = ( 0.0000000 1.0676335 2.5195394 ) 11 As tau( 11) = ( 0.0000000 -0.0447772 3.0581587 ) 12 Al tau( 12) = ( 0.5000000 0.2514603 2.8864745 ) 13 As tau( 13) = ( 0.5000000 0.7071068 1.5000000 ) 14 Al tau( 14) = ( 0.0000000 1.0606602 1.5000000 ) number of k points= 8 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1666667 k( 2) = ( 0.0000000 -0.3535534 0.0000000), wk = 0.1666667 k( 3) = ( 0.1666667 0.0000000 0.0000000), wk = 0.3333333 k( 4) = ( 0.1666667 -0.3535534 0.0000000), wk = 0.3333333 k( 5) = ( 0.3333333 0.0000000 0.0000000), wk = 0.3333333 k( 6) = ( 0.3333333 -0.3535534 0.0000000), wk = 0.3333333 k( 7) = ( -0.5000000 0.0000000 0.0000000), wk = 0.1666667 k( 8) = ( -0.5000000 -0.3535534 0.0000000), wk = 0.1666667 Dense grid: 24607 G-vectors FFT dimensions: ( 18, 25, 108) Estimated max dynamical RAM per process > 17.04MB Estimated total allocated dynamical RAM > 34.08MB Initial potential from superposition of free atoms Check: negative starting charge= -0.001931 starting charge 55.98419, renormalised to 56.00000 negative rho (up, down): 1.931E-03 0.000E+00 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 0.8 secs per-process dynamical memory: 18.4 Mb Self-consistent Calculation iteration # 1 ecut= 14.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.99E-04, avg # of iterations = 2.6 negative rho (up, down): 4.586E-04 0.000E+00 total cpu time spent up to now is 2.6 secs total energy = -118.56704077 Ry Harris-Foulkes estimate = -118.83964576 Ry estimated scf accuracy < 0.56782001 Ry iteration # 2 ecut= 14.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 2.4 negative rho (up, down): 1.468E-04 0.000E+00 total cpu time spent up to now is 3.6 secs total energy = -118.62428989 Ry Harris-Foulkes estimate = -118.70549134 Ry estimated scf accuracy < 0.13393044 Ry iteration # 3 ecut= 14.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-04, avg # of iterations = 4.0 negative rho (up, down): 8.683E-05 0.000E+00 total cpu time spent up to now is 4.8 secs total energy = -118.60115755 Ry Harris-Foulkes estimate = -118.73295595 Ry estimated scf accuracy < 0.45978036 Ry iteration # 4 ecut= 14.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-04, avg # of iterations = 3.6 negative rho (up, down): 2.390E-06 0.000E+00 total cpu time spent up to now is 5.9 secs total energy = -118.67028720 Ry Harris-Foulkes estimate = -118.67958271 Ry estimated scf accuracy < 0.03263604 Ry iteration # 5 ecut= 14.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.83E-05, avg # of iterations = 2.4 total cpu time spent up to now is 6.8 secs total energy = -118.67420875 Ry Harris-Foulkes estimate = -118.67548060 Ry estimated scf accuracy < 0.00278690 Ry iteration # 6 ecut= 14.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.98E-06, avg # of iterations = 3.2 total cpu time spent up to now is 7.9 secs total energy = -118.67498031 Ry Harris-Foulkes estimate = -118.67512902 Ry estimated scf accuracy < 0.00030921 Ry iteration # 7 ecut= 14.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.52E-07, avg # of iterations = 2.9 total cpu time spent up to now is 8.9 secs total energy = -118.67505787 Ry Harris-Foulkes estimate = -118.67506849 Ry estimated scf accuracy < 0.00002852 Ry iteration # 8 ecut= 14.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-08, avg # of iterations = 2.9 total cpu time spent up to now is 9.9 secs total energy = -118.67506391 Ry Harris-Foulkes estimate = -118.67506477 Ry estimated scf accuracy < 0.00000239 Ry iteration # 9 ecut= 14.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.27E-09, avg # of iterations = 3.4 total cpu time spent up to now is 11.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3109 PWs) bands (ev): -11.3327 -10.9797 -10.4128 -9.7723 -9.3950 -9.2154 -9.1952 -4.8431 -4.5602 -4.0424 -3.5072 -2.9281 -2.5710 -2.4560 -1.8614 -1.5436 -1.4443 -1.2939 -1.1272 -0.6393 -0.5779 -0.3198 -0.0981 0.3073 0.3429 0.4718 0.5790 0.6736 k = 0.0000-0.3536 0.0000 ( 3100 PWs) bands (ev): -10.5644 -10.4828 -10.3313 -10.1894 -10.0694 -9.6557 -9.6040 -4.9032 -4.6861 -4.1706 -3.6935 -3.1366 -2.5626 -2.2164 -0.8113 -0.6444 -0.6411 -0.6008 -0.5779 -0.4627 -0.4127 -0.3662 -0.3244 -0.2555 -0.0539 -0.0096 0.0737 0.2514 k = 0.1667 0.0000 0.0000 ( 3105 PWs) bands (ev): -11.1464 -10.7907 -10.2390 -9.6335 -9.3261 -9.1568 -9.1303 -4.7114 -4.4879 -4.0712 -3.5463 -2.8890 -2.5405 -2.4405 -2.3524 -2.0758 -1.7430 -1.5560 -1.5517 -1.3251 -0.9774 -0.8439 -0.5524 -0.5104 -0.2679 -0.0994 0.1807 0.3546 k = 0.1667-0.3536 0.0000 ( 3090 PWs) bands (ev): -10.4251 -10.3359 -10.1965 -10.0392 -9.9262 -9.5020 -9.4487 -4.7462 -4.5311 -4.1346 -3.6519 -3.4845 -2.8993 -2.8447 -1.7004 -1.6059 -1.5020 -1.4943 -1.2297 -1.2230 -0.7116 -0.5197 -0.3475 -0.2619 -0.1679 -0.1633 0.2205 0.2517 k = 0.3333 0.0000 0.0000 ( 3055 PWs) bands (ev): -10.6116 -10.2796 -9.8032 -9.3943 -9.3795 -9.0179 -8.9878 -4.5320 -4.5314 -4.3856 -4.0347 -3.5642 -3.0934 -2.9685 -2.7600 -2.7305 -2.2503 -1.9007 -1.8192 -1.4676 -1.2493 -1.1964 -1.0833 -0.7779 -0.6689 -0.3963 -0.0927 0.2374 k = 0.3333-0.3536 0.0000 ( 3056 PWs) bands (ev): -10.0835 -9.9692 -9.8704 -9.6828 -9.6137 -9.1320 -9.0952 -4.6356 -4.5344 -4.4282 -4.3375 -4.2757 -3.8956 -3.7899 -2.6097 -2.5833 -2.2847 -2.2807 -1.3326 -1.2997 -1.0728 -0.9948 -0.6428 -0.3772 -0.3205 -0.1749 0.0963 0.2943 k =-0.5000 0.0000 0.0000 ( 3048 PWs) bands (ev): -9.9804 -9.8388 -9.7693 -9.5265 -9.4778 -8.9379 -8.9046 -4.6750 -4.6563 -4.2303 -4.1567 -4.0616 -4.0374 -3.9626 -2.4865 -2.3861 -2.1180 -1.9093 -1.7403 -1.5759 -1.4912 -1.2229 -1.1384 -0.7666 -0.6436 -0.5175 -0.0803 0.1753 k =-0.5000-0.3536 0.0000 ( 3076 PWs) bands (ev): -9.8866 -9.7541 -9.6805 -9.4658 -9.4247 -8.9027 -8.8744 -5.1747 -4.9860 -4.9346 -4.5651 -4.4122 -4.3646 -4.2309 -2.5960 -2.5915 -2.1171 -2.0229 -1.7820 -1.6320 -1.2810 -0.9923 -0.7747 -0.5132 -0.4460 -0.2644 0.1474 0.2905 highest occupied level (ev): 0.6736 ! total energy = -118.67506451 Ry Harris-Foulkes estimate = -118.67506473 Ry estimated scf accuracy < 0.00000027 Ry The total energy is the sum of the following terms: one-electron contribution = -632.57090873 Ry hartree contribution = 330.04688322 Ry xc contribution = -33.43126572 Ry ewald contribution = 217.28022672 Ry convergence has been achieved in 9 iterations Writing output data file AlAs110.save init_run : 0.83s CPU 0.83s WALL ( 1 calls) electrons : 10.16s CPU 10.19s WALL ( 1 calls) Called by init_run: wfcinit : 0.65s CPU 0.65s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 9.40s CPU 9.42s WALL ( 10 calls) sum_band : 0.72s CPU 0.72s WALL ( 10 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 10 calls) mix_rho : 0.02s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.09s WALL ( 168 calls) cegterg : 9.27s CPU 9.30s WALL ( 80 calls) Called by sum_band: Called by *egterg: h_psi : 5.71s CPU 5.76s WALL ( 323 calls) g_psi : 0.03s CPU 0.03s WALL ( 235 calls) cdiaghg : 0.70s CPU 0.68s WALL ( 307 calls) Called by h_psi: h_psi:pot : 5.68s CPU 5.72s WALL ( 323 calls) h_psi:calbec : 1.12s CPU 1.11s WALL ( 323 calls) vloc_psi : 3.66s CPU 3.67s WALL ( 323 calls) add_vuspsi : 0.90s CPU 0.94s WALL ( 323 calls) General routines calbec : 1.12s CPU 1.11s WALL ( 323 calls) fft : 0.03s CPU 0.02s WALL ( 41 calls) fftw : 3.96s CPU 3.91s WALL ( 15692 calls) davcio : 0.00s CPU 0.00s WALL ( 8 calls) Parallel routines fft_scatter : 0.48s CPU 0.46s WALL ( 15733 calls) PWSCF : 11.04s CPU 11.07s WALL This run was terminated on: 15:35:24 7Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=