Program PWSCF v.4.3.2 starts on 4Apr2015 at 12:39:46 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/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 2 processors R & G space division: proc/pool = 2 Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Waiting for input... Reading input from stdin 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 1788 720 202 81904 20770 3089 Max 1789 721 203 81909 20777 3090 Sum 3577 1441 405 163813 41547 6179 bravais-lattice index = 6 lattice parameter (alat) = 7.5155 a.u. unit-cell volume = 429.1578 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 800.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = WC ( 1 411 4 0) EXX-fraction = 0.00 nstep = 50 celldm(1)= 7.515455 celldm(2)= 0.000000 celldm(3)= 1.011000 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 1.011000 ) 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 0.989120 ) PseudoPot. # 1 for O read from file: /home/mojtaba/Desktop/pseudopotentials/1.wc/O.wc-n-rrkjus_psl.0.1.UPF MD5 check sum: a425983cf55809e4d876dee7fd17471f Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869 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 PseudoPot. # 2 for Ti read from file: /home/mojtaba/Desktop/pseudopotentials/1.wc/Ti.wc-spn-rrkjus_psl.0.3.1.UPF MD5 check sum: c589bd8fc7f3cb63dc8487780b01b6ea Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 10551 Using radial grid of 1177 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 0 coefficients PseudoPot. # 3 for Ba read from file: /home/mojtaba/Desktop/pseudopotentials/1.wc/Ba.wc-spn-rrkjus_psl.0.2.3.UPF MD5 check sum: c998f4834d75b821f13ff570018782d5 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 10551 Using radial grid of 1251 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 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Ti 12.00 47.86700 Ti( 1.00) Ba 10.00 137.32700 Ba( 1.00) 8 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (alat units) 1 O tau( 1) = ( 0.0000000 0.5000000 0.5000000 ) 2 O tau( 2) = ( 0.5000000 0.0000000 0.5000000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0000000 ) 4 Ti tau( 4) = ( 0.5000000 0.5000000 0.5000000 ) 5 Ba tau( 5) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 6 cart. coord. in units 2pi/alat k( 1) = ( 0.1250000 0.1250000 0.1236400), wk = 0.2500000 k( 2) = ( 0.1250000 0.1250000 0.3709199), wk = 0.2500000 k( 3) = ( 0.1250000 0.3750000 0.1236400), wk = 0.5000000 k( 4) = ( 0.1250000 0.3750000 0.3709199), wk = 0.5000000 k( 5) = ( 0.3750000 0.3750000 0.1236400), wk = 0.2500000 k( 6) = ( 0.3750000 0.3750000 0.3709199), wk = 0.2500000 Dense grid: 163813 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 41547 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.79 Mb ( 2603, 20) NL pseudopotentials 2.38 Mb ( 2603, 60) Each V/rho on FFT grid 2.85 Mb ( 186624) Each G-vector array 0.62 Mb ( 81909) G-vector shells 0.07 Mb ( 8954) Largest temporary arrays est. size (Mb) dimensions Each subspace H/S matrix 0.01 Mb ( 20, 20) Each matrix 0.02 Mb ( 60, 20) Arrays for rho mixing 22.78 Mb ( 186624, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 39.98310, renormalised to 40.00000 Starting wfc are 33 atomic wfcs total cpu time spent up to now is 9.8 secs per-process dynamical memory: 49.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 16.1 secs total energy = -278.93943609 Ry Harris-Foulkes estimate = -280.46902765 Ry estimated scf accuracy < 1.89929331 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 CG style diagonalization ethr = 4.75E-03, avg # of iterations = 6.3 total cpu time spent up to now is 27.5 secs total energy = -276.20286909 Ry Harris-Foulkes estimate = -282.68060895 Ry estimated scf accuracy < 26.56325322 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 CG style diagonalization ethr = 4.75E-03, avg # of iterations = 5.5 total cpu time spent up to now is 37.6 secs total energy = -280.05180125 Ry Harris-Foulkes estimate = -280.22903694 Ry estimated scf accuracy < 0.60827323 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 CG style diagonalization ethr = 1.52E-03, avg # of iterations = 3.4 total cpu time spent up to now is 45.3 secs total energy = -280.02088998 Ry Harris-Foulkes estimate = -280.11901798 Ry estimated scf accuracy < 0.30213192 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 CG style diagonalization ethr = 7.55E-04, avg # of iterations = 3.5 total cpu time spent up to now is 53.1 secs total energy = -280.04873744 Ry Harris-Foulkes estimate = -280.05644222 Ry estimated scf accuracy < 0.03571891 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 CG style diagonalization ethr = 8.93E-05, avg # of iterations = 4.0 total cpu time spent up to now is 61.1 secs total energy = -280.05793787 Ry Harris-Foulkes estimate = -280.05996840 Ry estimated scf accuracy < 0.00605010 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 CG style diagonalization ethr = 1.51E-05, avg # of iterations = 5.2 total cpu time spent up to now is 70.6 secs total energy = -280.06246406 Ry Harris-Foulkes estimate = -280.06247401 Ry estimated scf accuracy < 0.00152263 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 CG style diagonalization ethr = 3.81E-06, avg # of iterations = 3.7 total cpu time spent up to now is 78.2 secs total energy = -280.06207671 Ry Harris-Foulkes estimate = -280.06275165 Ry estimated scf accuracy < 0.00198926 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 CG style diagonalization ethr = 3.81E-06, avg # of iterations = 3.5 total cpu time spent up to now is 85.7 secs total energy = -280.06226121 Ry Harris-Foulkes estimate = -280.06230128 Ry estimated scf accuracy < 0.00011843 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 CG style diagonalization ethr = 2.96E-07, avg # of iterations = 5.3 total cpu time spent up to now is 95.5 secs total energy = -280.06235528 Ry Harris-Foulkes estimate = -280.06235636 Ry estimated scf accuracy < 0.00000485 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 CG style diagonalization ethr = 1.21E-08, avg # of iterations = 5.4 total cpu time spent up to now is 105.3 secs total energy = -280.06235972 Ry Harris-Foulkes estimate = -280.06236097 Ry estimated scf accuracy < 0.00000526 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 CG style diagonalization ethr = 1.21E-08, avg # of iterations = 3.4 total cpu time spent up to now is 112.7 secs total energy = -280.06235961 Ry Harris-Foulkes estimate = -280.06236027 Ry estimated scf accuracy < 0.00000179 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 CG style diagonalization ethr = 4.47E-09, avg # of iterations = 4.0 total cpu time spent up to now is 120.8 secs End of self-consistent calculation k = 0.1250 0.1250 0.1236 ( 5184 PWs) bands (ev): -46.0314 -22.3802 -22.3797 -22.3731 -14.3627 -6.5101 -5.8359 -5.7917 0.4122 0.4231 0.6822 7.3826 7.7825 7.7884 8.5164 8.5171 9.2001 9.3223 9.8220 9.8409 k = 0.1250 0.1250 0.3709 ( 5191 PWs) bands (ev): -46.0307 -22.4086 -22.3786 -22.3783 -14.2852 -6.6086 -5.7969 -5.6138 0.4370 0.5616 0.8054 6.4866 7.3329 7.5438 7.6992 8.0468 8.8406 9.1884 9.4022 9.4206 k = 0.1250 0.3750 0.1236 ( 5184 PWs) bands (ev): -46.0306 -22.4206 -22.3782 -22.3713 -14.2788 -6.5723 -5.7607 -5.6518 0.4357 0.5480 0.8004 6.3960 7.2994 7.5508 7.6840 7.9930 8.8427 9.1458 9.3971 9.4149 k = 0.1250 0.3750 0.3709 ( 5194 PWs) bands (ev): -46.0299 -22.4184 -22.4062 -22.3768 -14.2220 -6.2738 -5.7530 -5.6898 0.3092 0.3492 0.7194 6.2039 6.6690 6.7134 7.6340 7.7733 8.3472 9.2132 9.4621 10.0344 k = 0.3750 0.3750 0.1236 ( 5183 PWs) bands (ev): -46.0298 -22.4184 -22.4180 -22.3697 -14.2164 -6.2210 -5.7598 -5.6828 0.2761 0.3329 0.6980 6.1787 6.6101 6.6405 7.6015 7.7207 8.3658 9.2444 9.5274 10.0594 k = 0.3750 0.3750 0.3709 ( 5181 PWs) bands (ev): -46.0291 -22.4165 -22.4163 -22.4041 -14.1672 -5.8676 -5.6488 -5.6247 -0.1479 -0.1223 0.1741 6.1149 6.6100 6.6983 7.4029 7.8345 7.8843 9.8966 9.9349 10.1117 ! total energy = -280.06236006 Ry Harris-Foulkes estimate = -280.06236032 Ry estimated scf accuracy < 0.00000029 Ry The total energy is the sum of the following terms: one-electron contribution = -71.05824463 Ry hartree contribution = 59.78189881 Ry xc contribution = -60.91020574 Ry ewald contribution = -207.87580849 Ry convergence has been achieved in 13 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00435999 atom 2 type 1 force = 0.00000000 0.00000000 0.00435999 atom 3 type 1 force = 0.00000000 0.00000000 -0.00294546 atom 4 type 2 force = 0.00000000 0.00000000 -0.00157765 atom 5 type 3 force = 0.00000000 0.00000000 -0.00419686 Total force = 0.008173 Total SCF correction = 0.000131 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -14.24 -0.00004975 0.00000000 0.00000000 -7.32 0.00 0.00 0.00000000 -0.00004975 0.00000000 0.00 -7.32 0.00 0.00000000 0.00000000 -0.00019091 0.00 0.00 -28.08 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 energy new = -280.0623600585 Ry new trust radius = 0.0043599875 bohr new conv_thr = 0.0000010000 Ry ATOMIC_POSITIONS (alat) O 0.000000000 0.500000000 0.500580136 O 0.500000000 0.000000000 0.500580136 O 0.500000000 0.500000000 -0.000391920 Ti 0.500000000 0.500000000 0.499790079 Ba 0.000000000 0.000000000 -0.000558431 Writing output data file relax11-1.save NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000006 0.000000 total cpu time spent up to now is 147.9 secs per-process dynamical memory: 49.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-06, avg # of iterations = 4.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold CG style diagonalization ethr = 2.37E-08, avg # of iterations = 4.9 total cpu time spent up to now is 164.1 secs total energy = -280.06241491 Ry Harris-Foulkes estimate = -280.06242414 Ry estimated scf accuracy < 0.00001213 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 CG style diagonalization ethr = 3.03E-08, avg # of iterations = 4.9 total cpu time spent up to now is 173.5 secs total energy = -280.06241443 Ry Harris-Foulkes estimate = -280.06242558 Ry estimated scf accuracy < 0.00002583 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 CG style diagonalization ethr = 3.03E-08, avg # of iterations = 4.3 total cpu time spent up to now is 182.2 secs total energy = -280.06241987 Ry Harris-Foulkes estimate = -280.06242083 Ry estimated scf accuracy < 0.00000237 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 CG style diagonalization ethr = 5.93E-09, avg # of iterations = 3.8 total cpu time spent up to now is 190.6 secs End of self-consistent calculation k = 0.1250 0.1250 0.1236 ( 5184 PWs) bands (ev): -46.0287 -22.3777 -22.3773 -22.3705 -14.3631 -6.5102 -5.8357 -5.7924 0.4118 0.4228 0.6818 7.3827 7.7828 7.7885 8.5164 8.5169 9.1996 9.3220 9.8216 9.8406 k = 0.1250 0.1250 0.3709 ( 5191 PWs) bands (ev): -46.0280 -22.4060 -22.3761 -22.3758 -14.2856 -6.6084 -5.7967 -5.6147 0.4366 0.5613 0.8048 6.4865 7.3331 7.5440 7.6991 8.0469 8.8406 9.1882 9.4019 9.4205 k = 0.1250 0.3750 0.1236 ( 5184 PWs) bands (ev): -46.0279 -22.4182 -22.3757 -22.3687 -14.2793 -6.5725 -5.7611 -5.6517 0.4354 0.5476 0.7999 6.3966 7.2996 7.5510 7.6841 7.9931 8.8421 9.1453 9.3958 9.4153 k = 0.1250 0.3750 0.3709 ( 5194 PWs) bands (ev): -46.0272 -22.4160 -22.4036 -22.3743 -14.2224 -6.2736 -5.7531 -5.6904 0.3088 0.3489 0.7189 6.2041 6.6691 6.7137 7.6345 7.7733 8.3469 9.2130 9.4620 10.0336 k = 0.3750 0.3750 0.1236 ( 5183 PWs) bands (ev): -46.0271 -22.4159 -22.4155 -22.3671 -14.2168 -6.2216 -5.7595 -5.6830 0.2756 0.3325 0.6976 6.1791 6.6108 6.6405 7.6014 7.7208 8.3656 9.2434 9.5265 10.0596 k = 0.3750 0.3750 0.3709 ( 5181 PWs) bands (ev): -46.0265 -22.4141 -22.4138 -22.4015 -14.1677 -5.8676 -5.6485 -5.6254 -0.1485 -0.1225 0.1735 6.1150 6.6108 6.6987 7.4029 7.8344 7.8843 9.8959 9.9348 10.1113 ! total energy = -280.06242017 Ry Harris-Foulkes estimate = -280.06242037 Ry estimated scf accuracy < 0.00000023 Ry The total energy is the sum of the following terms: one-electron contribution = -71.04891496 Ry hartree contribution = 59.77591746 Ry xc contribution = -60.91026952 Ry ewald contribution = -207.87915314 Ry convergence has been achieved in 4 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00348445 atom 2 type 1 force = 0.00000000 0.00000000 0.00348445 atom 3 type 1 force = 0.00000000 0.00000000 -0.00197754 atom 4 type 2 force = 0.00000000 0.00000000 -0.00126751 atom 5 type 3 force = 0.00000000 0.00000000 -0.00372386 Total force = 0.006608 Total SCF correction = 0.001188 SCF correction compared to forces is large: reduce conv_thr to get better values entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -12.78 -0.00003967 0.00000000 0.00000000 -5.84 0.00 0.00 0.00000000 -0.00003967 0.00000000 0.00 -5.84 0.00 0.00000000 0.00000000 -0.00018132 0.00 0.00 -26.67 number of scf cycles = 2 number of bfgs steps = 1 energy old = -280.0623600585 Ry energy new = -280.0624201656 Ry CASE: energy _new < energy _old WARNING: bfgs curvature condition failed, Theta= 0.993 new trust radius = 0.0065399812 bohr new conv_thr = 0.0000006011 Ry ATOMIC_POSITIONS (alat) O 0.000000000 0.500000000 0.501396958 O 0.500000000 0.000000000 0.501396958 O 0.500000000 0.500000000 -0.000858282 Ti 0.500000000 0.500000000 0.499493000 Ba 0.000000000 0.000000000 -0.001428635 Writing output data file relax11-1.save NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000006 0.000000 total cpu time spent up to now is 217.9 secs per-process dynamical memory: 49.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-06, avg # of iterations = 4.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold CG style diagonalization ethr = 4.05E-08, avg # of iterations = 4.7 total cpu time spent up to now is 234.5 secs total energy = -280.06247619 Ry Harris-Foulkes estimate = -280.06248873 Ry estimated scf accuracy < 0.00001694 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 CG style diagonalization ethr = 4.23E-08, avg # of iterations = 4.7 total cpu time spent up to now is 243.5 secs total energy = -280.06247770 Ry Harris-Foulkes estimate = -280.06248738 Ry estimated scf accuracy < 0.00001906 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 CG style diagonalization ethr = 4.23E-08, avg # of iterations = 4.2 total cpu time spent up to now is 252.0 secs total energy = -280.06248237 Ry Harris-Foulkes estimate = -280.06248422 Ry estimated scf accuracy < 0.00000470 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 CG style diagonalization ethr = 1.18E-08, avg # of iterations = 3.7 total cpu time spent up to now is 259.6 secs End of self-consistent calculation k = 0.1250 0.1250 0.1236 ( 5184 PWs) bands (ev): -46.0301 -22.3791 -22.3786 -22.3717 -14.3628 -6.5103 -5.8359 -5.7925 0.4120 0.4231 0.6820 7.3826 7.7825 7.7884 8.5163 8.5169 9.1989 9.3218 9.8214 9.8403 k = 0.1250 0.1250 0.3709 ( 5191 PWs) bands (ev): -46.0295 -22.4073 -22.3774 -22.3772 -14.2853 -6.6086 -5.7968 -5.6148 0.4369 0.5617 0.8049 6.4862 7.3327 7.5434 7.6992 8.0471 8.8403 9.1881 9.4015 9.4201 k = 0.1250 0.3750 0.1236 ( 5184 PWs) bands (ev): -46.0293 -22.4195 -22.3771 -22.3700 -14.2790 -6.5725 -5.7613 -5.6519 0.4357 0.5478 0.8001 6.3962 7.2996 7.5511 7.6840 7.9930 8.8414 9.1448 9.3941 9.4162 k = 0.1250 0.3750 0.3709 ( 5194 PWs) bands (ev): -46.0287 -22.4173 -22.4048 -22.3756 -14.2221 -6.2736 -5.7533 -5.6906 0.3091 0.3491 0.7191 6.2038 6.6678 6.7147 7.6343 7.7733 8.3461 9.2128 9.4618 10.0332 k = 0.3750 0.3750 0.1236 ( 5183 PWs) bands (ev): -46.0285 -22.4173 -22.4168 -22.3683 -14.2165 -6.2216 -5.7596 -5.6831 0.2757 0.3327 0.6979 6.1788 6.6104 6.6400 7.6011 7.7205 8.3656 9.2431 9.5264 10.0596 k = 0.3750 0.3750 0.3709 ( 5181 PWs) bands (ev): -46.0279 -22.4154 -22.4151 -22.4028 -14.1674 -5.8675 -5.6486 -5.6256 -0.1485 -0.1221 0.1735 6.1146 6.6103 6.6986 7.4026 7.8341 7.8843 9.8956 9.9347 10.1111 ! total energy = -280.06248291 Ry Harris-Foulkes estimate = -280.06248319 Ry estimated scf accuracy < 0.00000031 Ry The total energy is the sum of the following terms: one-electron contribution = -71.04582241 Ry hartree contribution = 59.77680117 Ry xc contribution = -60.91028313 Ry ewald contribution = -207.88317854 Ry convergence has been achieved in 4 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00231227 atom 2 type 1 force = 0.00000000 0.00000000 0.00231227 atom 3 type 1 force = 0.00000000 0.00000000 -0.00046066 atom 4 type 2 force = 0.00000000 0.00000000 -0.00129540 atom 5 type 3 force = 0.00000000 0.00000000 -0.00286848 Total force = 0.004562 Total SCF correction = 0.001222 SCF correction compared to forces is large: reduce conv_thr to get better values entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -14.07 -0.00004847 0.00000000 0.00000000 -7.13 0.00 0.00 0.00000000 -0.00004847 0.00000000 0.00 -7.13 0.00 0.00000000 0.00000000 -0.00019004 0.00 0.00 -27.96 number of scf cycles = 3 number of bfgs steps = 2 energy old = -280.0624201656 Ry energy new = -280.0624829144 Ry CASE: energy _new < energy _old new trust radius = 0.0098099719 bohr new conv_thr = 0.0000006275 Ry ATOMIC_POSITIONS (alat) O 0.000000000 0.500000000 0.502529189 O 0.500000000 0.000000000 0.502529189 O 0.500000000 0.500000000 -0.001287632 Ti 0.500000000 0.500000000 0.498963196 Ba 0.000000000 0.000000000 -0.002733942 Writing output data file relax11-1.save NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000006 0.000000 total cpu time spent up to now is 286.4 secs per-process dynamical memory: 49.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-06, avg # of iterations = 5.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold CG style diagonalization ethr = 7.15E-08, avg # of iterations = 4.3 total cpu time spent up to now is 303.0 secs total energy = -280.06252003 Ry Harris-Foulkes estimate = -280.06254134 Ry estimated scf accuracy < 0.00002925 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 CG style diagonalization ethr = 7.31E-08, avg # of iterations = 4.6 total cpu time spent up to now is 311.8 secs total energy = -280.06252264 Ry Harris-Foulkes estimate = -280.06253871 Ry estimated scf accuracy < 0.00003128 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 CG style diagonalization ethr = 7.31E-08, avg # of iterations = 4.2 total cpu time spent up to now is 320.0 secs total energy = -280.06253031 Ry Harris-Foulkes estimate = -280.06253383 Ry estimated scf accuracy < 0.00000920 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 CG style diagonalization ethr = 2.30E-08, avg # of iterations = 3.7 total cpu time spent up to now is 327.6 secs End of self-consistent calculation k = 0.1250 0.1250 0.1236 ( 5184 PWs) bands (ev): -46.0289 -22.3779 -22.3774 -22.3706 -14.3634 -6.5098 -5.8350 -5.7922 0.4115 0.4226 0.6815 7.3831 7.7828 7.7888 8.5169 8.5172 9.1986 9.3219 9.8217 9.8406 k = 0.1250 0.1250 0.3709 ( 5191 PWs) bands (ev): -46.0283 -22.4062 -22.3762 -22.3760 -14.2859 -6.6079 -5.7959 -5.6148 0.4365 0.5614 0.8044 6.4863 7.3322 7.5435 7.7004 8.0477 8.8410 9.1882 9.4017 9.4208 k = 0.1250 0.3750 0.1236 ( 5184 PWs) bands (ev): -46.0281 -22.4183 -22.3759 -22.3688 -14.2795 -6.5721 -5.7609 -5.6511 0.4352 0.5473 0.7996 6.3971 7.3002 7.5517 7.6847 7.9936 8.8410 9.1447 9.3920 9.4188 k = 0.1250 0.3750 0.3709 ( 5194 PWs) bands (ev): -46.0275 -22.4161 -22.4037 -22.3745 -14.2227 -6.2728 -5.7528 -5.6903 0.3086 0.3487 0.7185 6.2043 6.6660 6.7178 7.6344 7.7737 8.3468 9.2132 9.4623 10.0333 k = 0.3750 0.3750 0.1236 ( 5183 PWs) bands (ev): -46.0273 -22.4161 -22.4157 -22.3672 -14.2171 -6.2213 -5.7589 -5.6826 0.2751 0.3323 0.6974 6.1795 6.6115 6.6404 7.6016 7.7211 8.3663 9.2430 9.5263 10.0604 k = 0.3750 0.3750 0.3709 ( 5181 PWs) bands (ev): -46.0267 -22.4142 -22.4140 -22.4017 -14.1680 -5.8669 -5.6478 -5.6254 -0.1490 -0.1224 0.1729 6.1150 6.6115 6.6995 7.4031 7.8345 7.8848 9.8958 9.9353 10.1115 ! total energy = -280.06253166 Ry Harris-Foulkes estimate = -280.06253199 Ry estimated scf accuracy < 0.00000039 Ry The total energy is the sum of the following terms: one-electron contribution = -71.03257599 Ry hartree contribution = 59.76671465 Ry xc contribution = -60.90980306 Ry ewald contribution = -207.88686726 Ry convergence has been achieved in 4 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00074578 atom 2 type 1 force = 0.00000000 0.00000000 0.00074578 atom 3 type 1 force = 0.00000000 0.00000000 0.00156724 atom 4 type 2 force = 0.00000000 0.00000000 -0.00142827 atom 5 type 3 force = 0.00000000 0.00000000 -0.00163054 Total force = 0.002875 Total SCF correction = 0.001506 SCF correction compared to forces is large: reduce conv_thr to get better values entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -12.96 -0.00004092 0.00000000 0.00000000 -6.02 0.00 0.00 0.00000000 -0.00004092 0.00000000 0.00 -6.02 0.00 0.00000000 0.00000000 -0.00018256 0.00 0.00 -26.86 number of scf cycles = 4 number of bfgs steps = 3 energy old = -280.0624829144 Ry energy new = -280.0625316566 Ry CASE: energy _new < energy _old new trust radius = 0.0083750097 bohr new conv_thr = 0.0000004874 Ry ATOMIC_POSITIONS (alat) O 0.000000000 0.500000000 0.503376431 O 0.500000000 0.000000000 0.503376431 O 0.500000000 0.500000000 -0.001261777 Ti 0.500000000 0.500000000 0.498357228 Ba 0.000000000 0.000000000 -0.003848313 Writing output data file relax11-1.save NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000006 0.000000 total cpu time spent up to now is 355.0 secs per-process dynamical memory: 49.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-06, avg # of iterations = 5.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold CG style diagonalization ethr = 4.30E-08, avg # of iterations = 4.7 total cpu time spent up to now is 372.6 secs total energy = -280.06254178 Ry Harris-Foulkes estimate = -280.06255543 Ry estimated scf accuracy < 0.00001903 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 CG style diagonalization ethr = 4.76E-08, avg # of iterations = 4.9 total cpu time spent up to now is 381.7 secs total energy = -280.06254015 Ry Harris-Foulkes estimate = -280.06255909 Ry estimated scf accuracy < 0.00004562 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 CG style diagonalization ethr = 4.76E-08, avg # of iterations = 4.3 total cpu time spent up to now is 390.2 secs total energy = -280.06254956 Ry Harris-Foulkes estimate = -280.06255106 Ry estimated scf accuracy < 0.00000375 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 CG style diagonalization ethr = 9.39E-09, avg # of iterations = 3.9 total cpu time spent up to now is 398.1 secs End of self-consistent calculation k = 0.1250 0.1250 0.1236 ( 5184 PWs) bands (ev): -46.0304 -22.3792 -22.3788 -22.3722 -14.3626 -6.5103 -5.8352 -5.7933 0.4122 0.4233 0.6821 7.3826 7.7818 7.7878 8.5162 8.5164 9.1968 9.3207 9.8209 9.8398 k = 0.1250 0.1250 0.3709 ( 5191 PWs) bands (ev): -46.0297 -22.4078 -22.3776 -22.3773 -14.2851 -6.6081 -5.7962 -5.6162 0.4371 0.5620 0.8050 6.4850 7.3303 7.5425 7.7007 8.0471 8.8407 9.1870 9.4009 9.4205 k = 0.1250 0.3750 0.1236 ( 5184 PWs) bands (ev): -46.0296 -22.4197 -22.3772 -22.3705 -14.2787 -6.5728 -5.7617 -5.6515 0.4359 0.5479 0.8002 6.3967 7.2996 7.5512 7.6843 7.9934 8.8391 9.1438 9.3886 9.4207 k = 0.1250 0.3750 0.3709 ( 5194 PWs) bands (ev): -46.0289 -22.4175 -22.4053 -22.3758 -14.2219 -6.2731 -5.7535 -5.6912 0.3092 0.3493 0.7192 6.2036 6.6623 6.7204 7.6333 7.7729 8.3468 9.2128 9.4620 10.0322 k = 0.3750 0.3750 0.1236 ( 5183 PWs) bands (ev): -46.0288 -22.4174 -22.4170 -22.3688 -14.2163 -6.2224 -5.7593 -5.6833 0.2757 0.3329 0.6981 6.1790 6.6113 6.6403 7.6012 7.7210 8.3654 9.2419 9.5249 10.0602 k = 0.3750 0.3750 0.3709 ( 5181 PWs) bands (ev): -46.0282 -22.4156 -22.4153 -22.4033 -14.1671 -5.8676 -5.6482 -5.6266 -0.1484 -0.1218 0.1736 6.1141 6.6113 6.6987 7.4029 7.8344 7.8844 9.8949 9.9347 10.1106 ! total energy = -280.06255010 Ry Harris-Foulkes estimate = -280.06255046 Ry estimated scf accuracy < 0.00000043 Ry The total energy is the sum of the following terms: one-electron contribution = -71.03850011 Ry hartree contribution = 59.77378955 Ry xc contribution = -60.91039820 Ry ewald contribution = -207.88744134 Ry convergence has been achieved in 4 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 -0.00032601 atom 2 type 1 force = 0.00000000 0.00000000 -0.00032601 atom 3 type 1 force = 0.00000000 0.00000000 0.00297249 atom 4 type 2 force = 0.00000000 0.00000000 -0.00143941 atom 5 type 3 force = 0.00000000 0.00000000 -0.00088106 Total force = 0.003449 Total SCF correction = 0.001744 SCF correction compared to forces is large: reduce conv_thr to get better values entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -14.04 -0.00004868 0.00000000 0.00000000 -7.16 0.00 0.00 0.00000000 -0.00004868 0.00000000 0.00 -7.16 0.00 0.00000000 0.00000000 -0.00018902 0.00 0.00 -27.81 number of scf cycles = 5 number of bfgs steps = 4 energy old = -280.0625316566 Ry energy new = -280.0625500961 Ry CASE: energy _new < energy _old new trust radius = 0.0076922718 bohr new conv_thr = 0.0000001844 Ry ATOMIC_POSITIONS (alat) O 0.000000000 0.500000000 0.503994939 O 0.500000000 0.000000000 0.503994939 O 0.500000000 0.500000000 -0.000759053 Ti 0.500000000 0.500000000 0.497641016 Ba 0.000000000 0.000000000 -0.004871840 Writing output data file relax11-1.save NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000006 0.000000 total cpu time spent up to now is 425.1 secs per-process dynamical memory: 49.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-06, avg # of iterations = 5.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold CG style diagonalization ethr = 3.32E-08, avg # of iterations = 4.9 total cpu time spent up to now is 442.7 secs total energy = -280.06256489 Ry Harris-Foulkes estimate = -280.06257445 Ry estimated scf accuracy < 0.00001471 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 CG style diagonalization ethr = 3.68E-08, avg # of iterations = 4.7 total cpu time spent up to now is 451.7 secs total energy = -280.06256216 Ry Harris-Foulkes estimate = -280.06257706 Ry estimated scf accuracy < 0.00003715 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 CG style diagonalization ethr = 3.68E-08, avg # of iterations = 4.3 total cpu time spent up to now is 460.3 secs total energy = -280.06257021 Ry Harris-Foulkes estimate = -280.06257093 Ry estimated scf accuracy < 0.00000200 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 CG style diagonalization ethr = 5.00E-09, avg # of iterations = 3.8 total cpu time spent up to now is 468.2 secs total energy = -280.06257052 Ry Harris-Foulkes estimate = -280.06257068 Ry estimated scf accuracy < 0.00000048 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 CG style diagonalization ethr = 1.20E-09, avg # of iterations = 4.1 total cpu time spent up to now is 476.3 secs End of self-consistent calculation k = 0.1250 0.1250 0.1236 ( 5184 PWs) bands (ev): -46.0277 -22.3766 -22.3762 -22.3703 -14.3631 -6.5101 -5.8342 -5.7941 0.4118 0.4227 0.6816 7.3830 7.7821 7.7876 8.5157 8.5159 9.1952 9.3198 9.8206 9.8395 k = 0.1250 0.1250 0.3709 ( 5191 PWs) bands (ev): -46.0270 -22.4058 -22.3750 -22.3747 -14.2857 -6.6072 -5.7951 -5.6176 0.4365 0.5616 0.8046 6.4843 7.3291 7.5428 7.7015 8.0466 8.8417 9.1860 9.4006 9.4215 k = 0.1250 0.3750 0.1236 ( 5184 PWs) bands (ev): -46.0269 -22.4170 -22.3746 -22.3685 -14.2793 -6.5729 -5.7621 -5.6508 0.4355 0.5474 0.7997 6.3980 7.2999 7.5514 7.6847 7.9936 8.8371 9.1435 9.3855 9.4236 k = 0.1250 0.3750 0.3709 ( 5194 PWs) bands (ev): -46.0263 -22.4148 -22.4034 -22.3732 -14.2224 -6.2725 -5.7535 -5.6915 0.3086 0.3488 0.7186 6.2043 6.6593 6.7238 7.6331 7.7723 8.3479 9.2132 9.4626 10.0315 k = 0.3750 0.3750 0.1236 ( 5183 PWs) bands (ev): -46.0261 -22.4148 -22.4144 -22.3669 -14.2168 -6.2232 -5.7585 -5.6832 0.2753 0.3324 0.6977 6.1798 6.6131 6.6414 7.6017 7.7217 8.3650 9.2409 9.5233 10.0609 k = 0.3750 0.3750 0.3709 ( 5181 PWs) bands (ev): -46.0255 -22.4129 -22.4127 -22.4014 -14.1677 -5.8675 -5.6475 -5.6274 -0.1488 -0.1223 0.1732 6.1144 6.6132 6.6993 7.4034 7.8349 7.8844 9.8943 9.9347 10.1102 ! total energy = -280.06257064 Ry Harris-Foulkes estimate = -280.06257067 Ry estimated scf accuracy < 0.00000004 Ry The total energy is the sum of the following terms: one-electron contribution = -71.04040885 Ry hartree contribution = 59.77343194 Ry xc contribution = -60.91061580 Ry ewald contribution = -207.88497793 Ry convergence has been achieved in 5 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 -0.00094335 atom 2 type 1 force = 0.00000000 0.00000000 -0.00094335 atom 3 type 1 force = 0.00000000 0.00000000 0.00397278 atom 4 type 2 force = 0.00000000 0.00000000 -0.00209336 atom 5 type 3 force = 0.00000000 0.00000000 0.00000729 Total force = 0.004685 Total SCF correction = 0.000294 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -12.96 -0.00004193 0.00000000 0.00000000 -6.17 0.00 0.00 0.00000000 -0.00004193 0.00000000 0.00 -6.17 0.00 0.00000000 0.00000000 -0.00018046 0.00 0.00 -26.55 number of scf cycles = 6 number of bfgs steps = 5 energy old = -280.0625500961 Ry energy new = -280.0625706370 Ry CASE: energy _new < energy _old new trust radius = 0.0084614990 bohr new conv_thr = 0.0000002054 Ry ATOMIC_POSITIONS (alat) O 0.000000000 0.500000000 0.504631465 O 0.500000000 0.000000000 0.504631465 O 0.500000000 0.500000000 0.000038899 Ti 0.500000000 0.500000000 0.496695892 Ba 0.000000000 0.000000000 -0.005997720 Writing output data file relax11-1.save NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000006 0.000000 total cpu time spent up to now is 503.7 secs per-process dynamical memory: 49.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-06, avg # of iterations = 5.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold CG style diagonalization %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from cdiaghg : error # 35 diagonalization (ZHEGV*) failed %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ...