Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10: 3:23 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 Serial version Reading input from berry-1.in Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: /home/giannozz/trunk/espresso/test-suite/..//tempdir/pwscf.save/ G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 869 437 137 19213 6763 1213 bravais-lattice index = 1 lattice parameter (alat) = 7.3699 a.u. unit-cell volume = 400.2993 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 22 kinetic-energy cutoff = 25.0000 Ry charge density cutoff = 200.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 7.369900 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 Pb read from file: /home/giannozz/trunk/espresso/test-suite/..//pseudo/Pb.pz-d-van.UPF MD5 check sum: 4e1e5920686a026ae26139ac417581ff Pseudo is Ultrasoft, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 899 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 8 coefficients, rinner = 1.000 1.000 1.000 1.000 1.000 PseudoPot. # 2 for Ti read from file: /home/giannozz/trunk/espresso/test-suite/..//pseudo/Ti.pz-sp-van_ak.UPF MD5 check sum: 545d0e6e05332b8871a8093f427cb0ca Pseudo is Ultrasoft, Zval = 12.0 Generated by new atomic code, or converted to UPF format Using radial grid of 851 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 8 coefficients, rinner = 1.000 1.000 1.000 1.000 1.000 PseudoPot. # 3 for O read from file: /home/giannozz/trunk/espresso/test-suite/..//pseudo/O.pz-van_ak.UPF MD5 check sum: d814fcb982dd9af4fc6452aae6bb9318 Pseudo is Ultrasoft, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800 atomic species valence mass pseudopotential Pb 14.00 207.20000 Pb( 1.00) Ti 12.00 47.86700 Ti( 1.00) O 6.00 15.99940 O ( 1.00) No symmetry found Cartesian axes site n. atom positions (alat units) 1 Pb tau( 1) = ( 0.0000000 0.0000000 0.0100000 ) 2 Ti tau( 2) = ( 0.5000000 0.5000000 0.5000000 ) 3 O tau( 3) = ( 0.0000000 0.5000000 0.5000000 ) 4 O tau( 4) = ( 0.5000000 0.5000000 0.0000000 ) 5 O tau( 5) = ( 0.5000000 0.0000000 0.5000000 ) number of k points= 21 cart. coord. in units 2pi/alat k( 1) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0714286 k( 2) = ( 0.1250000 0.1250000 -0.3333333), wk = 0.0714286 k( 3) = ( 0.1250000 0.1250000 -0.1666667), wk = 0.0714286 k( 4) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0714286 k( 5) = ( 0.1250000 0.1250000 0.1666667), wk = 0.0714286 k( 6) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0714286 k( 7) = ( 0.1250000 0.1250000 0.5000000), wk = 0.0714286 k( 8) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.1428571 k( 9) = ( 0.1250000 0.3750000 -0.3333333), wk = 0.1428571 k( 10) = ( 0.1250000 0.3750000 -0.1666667), wk = 0.1428571 k( 11) = ( 0.1250000 0.3750000 0.0000000), wk = 0.1428571 k( 12) = ( 0.1250000 0.3750000 0.1666667), wk = 0.1428571 k( 13) = ( 0.1250000 0.3750000 0.3333333), wk = 0.1428571 k( 14) = ( 0.1250000 0.3750000 0.5000000), wk = 0.1428571 k( 15) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0714286 k( 16) = ( 0.3750000 0.3750000 -0.3333333), wk = 0.0714286 k( 17) = ( 0.3750000 0.3750000 -0.1666667), wk = 0.0714286 k( 18) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0714286 k( 19) = ( 0.3750000 0.3750000 0.1666667), wk = 0.0714286 k( 20) = ( 0.3750000 0.3750000 0.3333333), wk = 0.0714286 k( 21) = ( 0.3750000 0.3750000 0.5000000), wk = 0.0714286 Dense grid: 19213 G-vectors FFT dimensions: ( 36, 36, 36) Smooth grid: 6763 G-vectors FFT dimensions: ( 24, 24, 24) Estimated max dynamical RAM per process > 67.39 MB The potential is recalculated from file : /home/giannozz/trunk/espresso/test-suite/..//tempdir/pwscf.save/charge-density.dat Starting wfc are 31 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap ethr = 2.27E-09, avg # of iterations = 11.3 total cpu time spent up to now is 8.2 secs End of band structure calculation k = 0.1250 0.1250-0.5000 ( 842 PWs) bands (ev): -44.7030 -21.3840 -21.3143 -21.3142 -6.0482 -5.3493 -5.3048 -4.5245 -4.4478 -4.4253 -4.3761 -4.2222 3.4839 6.4509 7.2038 7.8124 8.2026 8.4259 9.2312 9.7817 9.9819 10.7887 k = 0.1250 0.1250-0.3333 ( 844 PWs) bands (ev): -44.7035 -21.3644 -21.3152 -21.3150 -6.1905 -5.4009 -5.3678 -4.5048 -4.4530 -4.4365 -4.3318 -4.2199 3.6761 6.8998 7.1929 7.6374 8.3669 8.6540 9.2519 9.7983 9.9394 10.4605 k = 0.1250 0.1250-0.1667 ( 837 PWs) bands (ev): -44.7041 -21.3247 -21.3169 -21.3165 -6.4698 -5.4917 -5.4817 -4.4630 -4.4569 -4.4414 -4.2582 -4.2377 4.1639 7.1337 7.1547 7.8934 8.8542 8.8873 9.6954 9.7689 9.8530 9.9290 k = 0.1250 0.1250 0.0000 ( 841 PWs) bands (ev): -44.7046 -21.3178 -21.3172 -21.3047 -6.6056 -5.5354 -5.5325 -4.4530 -4.4413 -4.4401 -4.2554 -4.2272 4.4674 7.1282 7.2347 7.6339 9.1136 9.3302 9.5923 9.7708 10.0123 10.0578 k = 0.1250 0.1250 0.1667 ( 837 PWs) bands (ev): -44.7041 -21.3247 -21.3169 -21.3165 -6.4698 -5.4917 -5.4817 -4.4630 -4.4569 -4.4414 -4.2582 -4.2377 4.1639 7.1337 7.1547 7.8934 8.8542 8.8873 9.6954 9.7689 9.8530 9.9290 k = 0.1250 0.1250 0.3333 ( 844 PWs) bands (ev): -44.7035 -21.3644 -21.3152 -21.3150 -6.1905 -5.4009 -5.3678 -4.5048 -4.4530 -4.4365 -4.3318 -4.2199 3.6761 6.8998 7.1929 7.6374 8.3669 8.6540 9.2519 9.7983 9.9394 10.4605 k = 0.1250 0.1250 0.5000 ( 842 PWs) bands (ev): -44.7030 -21.3840 -21.3143 -21.3142 -6.0482 -5.3493 -5.3048 -4.5245 -4.4478 -4.4253 -4.3761 -4.2222 3.4839 6.4509 7.2038 7.8124 8.2026 8.4259 9.2312 9.7817 9.9819 10.7887 k = 0.1250 0.3750-0.5000 ( 840 PWs) bands (ev): -44.7017 -21.3811 -21.3698 -21.3119 -5.9357 -5.2092 -5.1602 -4.4862 -4.4269 -4.3671 -4.3011 -4.0855 3.1845 6.4407 6.7600 6.9541 7.2882 8.5795 9.0929 9.4148 9.4972 10.6953 k = 0.1250 0.3750-0.3333 ( 846 PWs) bands (ev): -44.7023 -21.3708 -21.3616 -21.3127 -5.9551 -5.3018 -5.2238 -4.4904 -4.4518 -4.3845 -4.2730 -4.1504 3.3098 6.7090 6.8615 7.0270 7.5013 8.4782 9.2427 9.4224 9.9187 10.4759 k = 0.1250 0.3750-0.1667 ( 846 PWs) bands (ev): -44.7032 -21.3727 -21.3223 -21.3144 -6.0879 -5.3810 -5.3277 -4.5084 -4.4533 -4.4226 -4.3163 -4.2249 3.5461 6.7247 7.0941 7.5669 8.2099 8.6318 9.0719 9.8771 9.9249 10.5099 k = 0.1250 0.3750 0.0000 ( 843 PWs) bands (ev): -44.7036 -21.3737 -21.3152 -21.3025 -6.1942 -5.3809 -5.3567 -4.5075 -4.4747 -4.4380 -4.3885 -4.2156 3.6491 6.7215 7.5633 7.6678 8.2608 8.5650 9.5673 9.6887 9.9519 10.7306 k = 0.1250 0.3750 0.1667 ( 846 PWs) bands (ev): -44.7032 -21.3727 -21.3223 -21.3144 -6.0879 -5.3810 -5.3277 -4.5084 -4.4533 -4.4226 -4.3163 -4.2249 3.5461 6.7247 7.0941 7.5669 8.2099 8.6318 9.0719 9.8771 9.9249 10.5099 k = 0.1250 0.3750 0.3333 ( 846 PWs) bands (ev): -44.7023 -21.3708 -21.3616 -21.3127 -5.9551 -5.3018 -5.2238 -4.4904 -4.4518 -4.3845 -4.2730 -4.1504 3.3098 6.7090 6.8615 7.0270 7.5013 8.4782 9.2427 9.4224 9.9187 10.4759 k = 0.1250 0.3750 0.5000 ( 840 PWs) bands (ev): -44.7017 -21.3811 -21.3698 -21.3119 -5.9357 -5.2092 -5.1602 -4.4862 -4.4269 -4.3671 -4.3011 -4.0855 3.1845 6.4407 6.7600 6.9541 7.2882 8.5795 9.0929 9.4148 9.4972 10.6953 k = 0.3750 0.3750-0.5000 ( 858 PWs) bands (ev): -44.7010 -21.3785 -21.3674 -21.3672 -5.5581 -5.4573 -5.3867 -4.4062 -4.3881 -3.9987 -3.9888 -3.9452 4.0117 5.6335 5.7716 6.3480 6.8313 6.9482 7.1788 10.5511 10.6154 10.6924 k = 0.3750 0.3750-0.3333 ( 848 PWs) bands (ev): -44.7011 -21.3683 -21.3681 -21.3591 -5.6142 -5.4180 -5.3963 -4.4181 -4.4115 -4.1181 -4.0375 -4.0199 3.7645 5.8960 5.9504 6.6163 6.9609 7.1215 8.0005 10.4393 10.4468 10.5774 k = 0.3750 0.3750-0.1667 ( 848 PWs) bands (ev): -44.7020 -21.3702 -21.3698 -21.3200 -5.8810 -5.3028 -5.2442 -4.4765 -4.4327 -4.3223 -4.2399 -4.1108 3.3321 6.6426 6.6543 6.7627 7.1586 8.2814 9.2510 9.6215 9.7580 10.5659 k = 0.3750 0.3750 0.0000 ( 840 PWs) bands (ev): -44.7022 -21.3711 -21.3706 -21.3002 -6.0230 -5.2107 -5.1379 -4.4867 -4.4755 -4.4665 -4.3379 -4.1452 3.1509 6.6820 6.8041 7.9517 8.0865 8.1061 8.5101 9.2796 10.0820 10.5693 k = 0.3750 0.3750 0.1667 ( 848 PWs) bands (ev): -44.7020 -21.3702 -21.3698 -21.3200 -5.8810 -5.3028 -5.2442 -4.4765 -4.4327 -4.3223 -4.2399 -4.1108 3.3321 6.6426 6.6543 6.7627 7.1586 8.2814 9.2510 9.6215 9.7580 10.5659 k = 0.3750 0.3750 0.3333 ( 848 PWs) bands (ev): -44.7011 -21.3683 -21.3681 -21.3591 -5.6142 -5.4180 -5.3963 -4.4181 -4.4115 -4.1181 -4.0375 -4.0199 3.7645 5.8960 5.9504 6.6163 6.9609 7.1215 8.0005 10.4393 10.4468 10.5774 k = 0.3750 0.3750 0.5000 ( 858 PWs) bands (ev): -44.7010 -21.3785 -21.3674 -21.3672 -5.5581 -5.4573 -5.3867 -4.4062 -4.3881 -3.9987 -3.9888 -3.9452 4.0117 5.6335 5.7716 6.3480 6.8313 6.9482 7.1788 10.5511 10.6154 10.6924 highest occupied level (ev): 10.7887 ================================================== POLARIZATION CALCULATION !!! NOT THOROUGHLY TESTED !!! -------------------------------------------------- K-POINTS STRINGS USED IN CALCULATIONS ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ G-vector along string (2 pi/a): 0.00000 0.00000 1.00000 Modulus of the vector (1/bohr): 0.85255 Number of k-points per string: 7 Number of different strings : 3 IONIC POLARIZATION ~~~~~~~~~~~~~~~~~~ Note: (mod 1) means that the phases (angles ranging from -pi to pi) have been mapped to the interval [-1/2,+1/2) by dividing by 2*pi; (mod 2) refers to the interval [-1,+1) ============================================================================ Ion Species Charge Position Phase ---------------------------------------------------------------------------- 1 Pb 14.000 0.0000 0.0000 0.0100 0.14000 (mod 2) 2 Ti 12.000 0.5000 0.5000 0.5000 0.00000 (mod 2) 3 O 6.000 0.0000 0.5000 0.5000 -1.00000 (mod 2) 4 O 6.000 0.5000 0.5000 0.0000 0.00000 (mod 2) 5 O 6.000 0.5000 0.0000 0.5000 -1.00000 (mod 2) ---------------------------------------------------------------------------- IONIC PHASE: 0.14000 (mod 2) ============================================================================ ELECTRONIC POLARIZATION ~~~~~~~~~~~~~~~~~~~~~~~ Note: (mod 1) means that the phases (angles ranging from -pi to pi) have been mapped to the interval [-1/2,+1/2) by dividing by 2*pi; (mod 2) refers to the interval [-1,+1) ============================================================================ Spin String Weight First k-point in string Phase ---------------------------------------------------------------------------- up 1 0.250000 0.1250 0.1250 -0.5000 -0.05389 (mod 1) up 2 0.500000 0.1250 0.3750 -0.5000 -0.04819 (mod 1) up 3 0.250000 0.3750 0.3750 -0.5000 -0.05007 (mod 1) ---------------------------------------------------------------------------- down 1 0.250000 0.1250 0.1250 -0.5000 -0.05389 (mod 1) down 2 0.500000 0.1250 0.3750 -0.5000 -0.04819 (mod 1) down 3 0.250000 0.3750 0.3750 -0.5000 -0.05007 (mod 1) ---------------------------------------------------------------------------- Average phase (up): -0.05008 (mod 1) Average phase (down): -0.05008 (mod 1) ELECTRONIC PHASE: -0.10017 (mod 2) ============================================================================ SUMMARY OF PHASES ~~~~~~~~~~~~~~~~~ Ionic Phase: 0.14000 (mod 2) Electronic Phase: -0.10017 (mod 2) TOTAL PHASE: 0.03983 (mod 2) VALUES OF POLARIZATION ~~~~~~~~~~~~~~~~~~~~~~ The calculation of phases done along the direction of vector 3 of the reciprocal lattice gives the following contribution to the polarization vector (in different units, and being Omega the volume of the unit cell): P = 0.2935519 (mod 14.7398000) (e/Omega).bohr P = 0.0007333 (mod 0.0368220) e/bohr^2 P = 0.0419258 (mod 2.1051744) C/m^2 The polarization direction is: ( 0.00000 , 0.00000 , 1.00000 ) ================================================== Writing output data file pwscf.save init_run : 1.36s CPU 1.41s WALL ( 1 calls) electrons : 7.19s CPU 7.25s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 6.50s CPU 6.56s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.10s CPU 0.14s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 57 calls) cegterg : 5.74s CPU 5.79s WALL ( 21 calls) Called by sum_band: Called by *egterg: h_psi : 3.34s CPU 3.34s WALL ( 279 calls) s_psi : 0.42s CPU 0.44s WALL ( 279 calls) g_psi : 0.03s CPU 0.03s WALL ( 237 calls) cdiaghg : 0.62s CPU 0.63s WALL ( 258 calls) Called by h_psi: h_psi:pot : 3.32s CPU 3.33s WALL ( 279 calls) h_psi:calbec : 0.50s CPU 0.55s WALL ( 279 calls) vloc_psi : 2.36s CPU 2.33s WALL ( 279 calls) add_vuspsi : 0.46s CPU 0.45s WALL ( 279 calls) General routines calbec : 0.59s CPU 0.64s WALL ( 315 calls) fft : 0.01s CPU 0.01s WALL ( 6 calls) ffts : 0.00s CPU 0.00s WALL ( 1 calls) fftw : 2.04s CPU 2.01s WALL ( 9538 calls) interpolate : 0.00s CPU 0.00s WALL ( 1 calls) davcio : 0.00s CPU 0.01s WALL ( 78 calls) PWSCF : 8.84s CPU 8.97s WALL This run was terminated on: 10: 3:32 12Jul2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=