Message from routine get_command_line: unexpected argument # 2 :-i Program PWSCF v.5.1 starts on 29Jun2014 at 19:50:51 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 12 processors R & G space division: proc/nbgrp/npool/nimage = 12 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 278 278 80 12032 12032 1829 Max 279 279 81 12034 12034 1831 Sum 3343 3343 961 144397 144397 21951 bravais-lattice index = -12 lattice parameter (alat) = 15.0242 a.u. unit-cell volume = 2300.5402 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 240.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.4000 number of iterations used = 8 plain mixing Exchange-correlation = SLA LYP B88 BLYP ( 1 3 1 3 0) nstep = 50 celldm(1)= 15.024173 celldm(2)= 0.778364 celldm(3)= 1.089925 celldm(4)= 0.000000 celldm(5)= -0.600519 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.778364 0.000000 ) a(3) = ( -0.654520 0.000000 0.871516 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 0.751014 ) b(2) = ( 0.000000 1.284745 -0.000000 ) b(3) = ( 0.000000 0.000000 1.147426 ) PseudoPot. # 1 for C read from file: ../pseudo/C.blyp-mt.UPF MD5 check sum: 9707c83c4328ed89710f741247262d6d Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 279 points, 1 beta functions with: l(1) = 0 PseudoPot. # 2 for H read from file: ../pseudo/H.blyp-vbc.UPF MD5 check sum: 64d25ad537c4b939b17faee1147b797b Pseudo is Norm-conserving, Zval = 1.0 Generated by new atomic code, or converted to UPF format Using radial grid of 243 points, 0 beta functions with: atomic species valence mass pseudopotential C 4.00 12.00000 C ( 1.00) H 1.00 1.00000 H ( 1.00) 2 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 C tau( 1) = ( -0.1068846 0.0001882 0.2999506 ) 2 C tau( 2) = ( -0.0086610 0.1130614 0.2053325 ) 3 C tau( 3) = ( 0.0316442 0.0778617 0.0359136 ) 4 C tau( 4) = ( 0.1323775 0.1912438 -0.0650002 ) 5 C tau( 5) = ( -0.1692747 -0.1532535 0.2291273 ) 6 H tau( 6) = ( -0.1367785 0.0286613 0.4300945 ) 7 H tau( 7) = ( 0.0395891 0.2316883 0.2595571 ) 8 H tau( 8) = ( 0.1799901 0.3096955 -0.0100999 ) 9 H tau( 9) = ( -0.2470673 -0.2417577 0.3050387 ) 10 C tau( 10) = ( 0.1068846 -0.0001882 -0.2999506 ) 11 C tau( 11) = ( 0.0086610 -0.1130614 -0.2053325 ) 12 C tau( 12) = ( -0.0316442 -0.0778617 -0.0359136 ) 13 C tau( 13) = ( -0.1323775 -0.1912438 0.0650002 ) 14 C tau( 14) = ( 0.1692747 0.1532535 -0.2291273 ) 15 H tau( 15) = ( 0.1367785 -0.0286613 -0.4300945 ) 16 H tau( 16) = ( -0.0395891 -0.2316883 -0.2595571 ) 17 H tau( 17) = ( -0.1799901 -0.3096955 0.0100999 ) 18 H tau( 18) = ( 0.2470673 0.2417577 -0.3050387 ) number of k points= 36 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500 k( 2) = ( 0.0000000 0.0000000 0.2868566), wk = 0.0625000 k( 3) = ( 0.0000000 0.0000000 -0.5737132), wk = 0.0312500 k( 4) = ( 0.0000000 0.3211864 0.0000000), wk = 0.0625000 k( 5) = ( 0.0000000 0.3211864 0.2868566), wk = 0.0625000 k( 6) = ( 0.0000000 0.3211864 -0.5737132), wk = 0.0625000 k( 7) = ( 0.0000000 -0.6423727 0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.6423727 0.2868566), wk = 0.0625000 k( 9) = ( 0.0000000 -0.6423727 -0.5737132), wk = 0.0312500 k( 10) = ( 0.2500000 0.0000000 0.1877535), wk = 0.0625000 k( 11) = ( 0.2500000 0.0000000 0.4746101), wk = 0.0625000 k( 12) = ( 0.2500000 0.0000000 -0.3859597), wk = 0.0625000 k( 13) = ( 0.2500000 0.0000000 -0.0991031), wk = 0.0625000 k( 14) = ( 0.2500000 0.3211864 0.1877535), wk = 0.0625000 k( 15) = ( 0.2500000 0.3211864 0.4746101), wk = 0.0625000 k( 16) = ( 0.2500000 0.3211864 -0.3859597), wk = 0.0625000 k( 17) = ( 0.2500000 0.3211864 -0.0991031), wk = 0.0625000 k( 18) = ( 0.2500000 -0.6423727 0.1877535), wk = 0.0625000 k( 19) = ( 0.2500000 -0.6423727 0.4746101), wk = 0.0625000 k( 20) = ( 0.2500000 -0.6423727 -0.3859597), wk = 0.0625000 k( 21) = ( 0.2500000 -0.6423727 -0.0991031), wk = 0.0625000 k( 22) = ( -0.5000000 0.0000000 -0.3755070), wk = 0.0312500 k( 23) = ( -0.5000000 0.0000000 -0.0886504), wk = 0.0625000 k( 24) = ( -0.5000000 0.0000000 -0.9492202), wk = 0.0312500 k( 25) = ( -0.5000000 0.3211864 -0.3755070), wk = 0.0625000 k( 26) = ( -0.5000000 0.3211864 -0.0886504), wk = 0.0625000 k( 27) = ( -0.5000000 0.3211864 -0.9492202), wk = 0.0625000 k( 28) = ( -0.5000000 -0.6423727 -0.3755070), wk = 0.0312500 k( 29) = ( -0.5000000 -0.6423727 -0.0886504), wk = 0.0625000 k( 30) = ( -0.5000000 -0.6423727 -0.9492202), wk = 0.0312500 k( 31) = ( 0.0000000 0.3211864 -0.2868566), wk = 0.0625000 k( 32) = ( -0.2500000 0.3211864 -0.1877535), wk = 0.0625000 k( 33) = ( -0.2500000 0.3211864 -0.4746101), wk = 0.0625000 k( 34) = ( -0.2500000 0.3211864 0.3859597), wk = 0.0625000 k( 35) = ( -0.2500000 0.3211864 0.0991031), wk = 0.0625000 k( 36) = ( 0.5000000 0.3211864 0.0886504), wk = 0.0625000 Dense grid: 144397 G-vectors FFT dimensions: ( 75, 60, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.56 Mb ( 1519, 24) NL pseudopotentials 0.23 Mb ( 1519, 10) Each V/rho on FFT grid 0.48 Mb ( 31500) Each G-vector array 0.09 Mb ( 12034) G-vector shells 0.09 Mb ( 12034) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.23 Mb ( 1519, 96) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.00 Mb ( 10, 24) Arrays for rho mixing 3.85 Mb ( 31500, 8) Initial potential from superposition of free atoms Check: negative starting charge= -0.000259 starting charge 47.99942, renormalised to 48.00000 negative rho (up, down): 2.588E-04 0.000E+00 Starting wfc are 48 randomized atomic wfcs total cpu time spent up to now is 6.1 secs per-process dynamical memory: 32.0 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 1.298E-04 0.000E+00 total cpu time spent up to now is 15.7 secs total energy = -122.60576197 Ry Harris-Foulkes estimate = -123.59656733 Ry estimated scf accuracy < 2.18259762 Ry iteration # 2 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 4.55E-03, avg # of iterations = 2.0 negative rho (up, down): 1.841E-05 0.000E+00 total cpu time spent up to now is 24.0 secs total energy = -122.76177242 Ry Harris-Foulkes estimate = -122.85367716 Ry estimated scf accuracy < 0.24648647 Ry iteration # 3 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 5.14E-04, avg # of iterations = 2.0 total cpu time spent up to now is 30.9 secs total energy = -122.77283373 Ry Harris-Foulkes estimate = -122.78016510 Ry estimated scf accuracy < 0.03398414 Ry iteration # 4 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 7.08E-05, avg # of iterations = 2.0 total cpu time spent up to now is 39.1 secs total energy = -122.77637379 Ry Harris-Foulkes estimate = -122.77670139 Ry estimated scf accuracy < 0.00225251 Ry iteration # 5 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 4.69E-06, avg # of iterations = 2.6 total cpu time spent up to now is 49.1 secs total energy = -122.77690127 Ry Harris-Foulkes estimate = -122.77727223 Ry estimated scf accuracy < 0.00086281 Ry iteration # 6 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.80E-06, avg # of iterations = 2.0 total cpu time spent up to now is 58.0 secs total energy = -122.77700718 Ry Harris-Foulkes estimate = -122.77702093 Ry estimated scf accuracy < 0.00006514 Ry iteration # 7 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.36E-07, avg # of iterations = 3.2 total cpu time spent up to now is 68.0 secs total energy = -122.77702205 Ry Harris-Foulkes estimate = -122.77702429 Ry estimated scf accuracy < 0.00000954 Ry iteration # 8 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.99E-08, avg # of iterations = 4.0 total cpu time spent up to now is 78.8 secs total energy = -122.77702350 Ry Harris-Foulkes estimate = -122.77702663 Ry estimated scf accuracy < 0.00000853 Ry iteration # 9 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.78E-08, avg # of iterations = 3.0 total cpu time spent up to now is 86.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18087 PWs) bands (ev): -18.1384 -16.7936 -15.6184 -14.8502 -14.2270 -11.9452 -11.6031 -11.2456 -9.1969 -9.0952 -8.7723 -7.4909 -7.4658 -6.7528 -6.7317 -6.4168 -6.1003 -5.5502 -4.8684 -4.7903 -4.5909 -3.7952 -2.7714 -2.0304 k = 0.0000 0.0000 0.2869 ( 18077 PWs) bands (ev): -18.1358 -16.8030 -15.6192 -14.8351 -14.2225 -11.9803 -11.5937 -11.2435 -9.2251 -9.1148 -8.6980 -7.4934 -7.4390 -6.7780 -6.7405 -6.3909 -6.1147 -5.5908 -4.8838 -4.7402 -4.5933 -3.7760 -2.7851 -2.0700 k = 0.0000 0.0000-0.5737 ( 18062 PWs) bands (ev): -18.1332 -16.8123 -15.6198 -14.8203 -14.2176 -12.0149 -11.5843 -11.2416 -9.2462 -9.1355 -8.6288 -7.4964 -7.4052 -6.8153 -6.7484 -6.3623 -6.1287 -5.6239 -4.9079 -4.6988 -4.5873 -3.7520 -2.8018 -2.1086 k = 0.0000 0.3212 0.0000 ( 18077 PWs) bands (ev): -18.1302 -16.7908 -15.6438 -14.8534 -14.2323 -11.9414 -11.6141 -11.1956 -9.1742 -9.0784 -8.7592 -7.5537 -7.4620 -6.7606 -6.7414 -6.4367 -6.1512 -5.5746 -4.8522 -4.7115 -4.6474 -3.7092 -2.7528 -2.0008 k = 0.0000 0.3212 0.2869 ( 18068 PWs) bands (ev): -18.1278 -16.7997 -15.6444 -14.8400 -14.2278 -11.9756 -11.5990 -11.1935 -9.1954 -9.1106 -8.6975 -7.5563 -7.4448 -6.7767 -6.7456 -6.3817 -6.1659 -5.6009 -4.8958 -4.6686 -4.6472 -3.6909 -2.7722 -2.0403 k = 0.0000 0.3212-0.5737 ( 18062 PWs) bands (ev): -18.1252 -16.8089 -15.6449 -14.8257 -14.2227 -12.0103 -11.5892 -11.1930 -9.2186 -9.1321 -8.6257 -7.5506 -7.4126 -6.8118 -6.7568 -6.3534 -6.1840 -5.6277 -4.9191 -4.6820 -4.5926 -3.6711 -2.7937 -2.0741 k = 0.0000-0.6424 0.0000 ( 18036 PWs) bands (ev): -18.1219 -16.7881 -15.6686 -14.8569 -14.2376 -11.9381 -11.6242 -11.1443 -9.1511 -9.0625 -8.7448 -7.6135 -7.4671 -6.7649 -6.7520 -6.4589 -6.1783 -5.5959 -4.8394 -4.7110 -4.6568 -3.6002 -2.7389 -1.9748 k = 0.0000-0.6424 0.2869 ( 18048 PWs) bands (ev): -18.1196 -16.7969 -15.6692 -14.8439 -14.2329 -11.9722 -11.6092 -11.1435 -9.1725 -9.0956 -8.6826 -7.6069 -7.4517 -6.7898 -6.7475 -6.4086 -6.1967 -5.6151 -4.8801 -4.7259 -4.6079 -3.5839 -2.7626 -2.0098 k = 0.0000-0.6424-0.5737 ( 18040 PWs) bands (ev): -18.1171 -16.8056 -15.6696 -14.8314 -14.2276 -12.0060 -11.5939 -11.1428 -9.1881 -9.1323 -8.6211 -7.6008 -7.4329 -6.8079 -6.7644 -6.3481 -6.2117 -5.6291 -4.9311 -4.7474 -4.5493 -3.5652 -2.7895 -2.0436 k = 0.2500 0.0000 0.1878 ( 18051 PWs) bands (ev): -18.1377 -16.7945 -15.6196 -14.8505 -14.2245 -11.9438 -11.6038 -11.2449 -9.2001 -9.0959 -8.7710 -7.4940 -7.4651 -6.7489 -6.7319 -6.4211 -6.1110 -5.5492 -4.8676 -4.7756 -4.5828 -3.7755 -2.7653 -2.0677 k = 0.2500 0.0000 0.4746 ( 18062 PWs) bands (ev): -18.1351 -16.8040 -15.6203 -14.8354 -14.2200 -11.9789 -11.5945 -11.2430 -9.2276 -9.1157 -8.6969 -7.4964 -7.4389 -6.7770 -6.7386 -6.3948 -6.1256 -5.5899 -4.8840 -4.7281 -4.5841 -3.7532 -2.7804 -2.1081 k = 0.2500 0.0000-0.3860 ( 18095 PWs) bands (ev): -18.1339 -16.8113 -15.6188 -14.8198 -14.2200 -12.0164 -11.5833 -11.2424 -9.2441 -9.1350 -8.6302 -7.4948 -7.4049 -6.8152 -6.7520 -6.3604 -6.1202 -5.6238 -4.9082 -4.7086 -4.5931 -3.7745 -2.8055 -2.0729 k = 0.2500 0.0000-0.0991 ( 18077 PWs) bands (ev): -18.1365 -16.8020 -15.6181 -14.8347 -14.2248 -11.9815 -11.5929 -11.2441 -9.2225 -9.1139 -8.6997 -7.4916 -7.4387 -6.7773 -6.7447 -6.3881 -6.1061 -5.5908 -4.8839 -4.7532 -4.5973 -3.7943 -2.7905 -2.0340 k = 0.2500 0.3212 0.1878 ( 18058 PWs) bands (ev): -18.1296 -16.7919 -15.6449 -14.8537 -14.2299 -11.9400 -11.6147 -11.1947 -9.1773 -9.0793 -8.7572 -7.5566 -7.4610 -6.7575 -6.7421 -6.4391 -6.1637 -5.5736 -4.8522 -4.6935 -4.6417 -3.6889 -2.7470 -2.0401 k = 0.2500 0.3212 0.4746 ( 18058 PWs) bands (ev): -18.1271 -16.8007 -15.6455 -14.8404 -14.2254 -11.9741 -11.5999 -11.1945 -9.1971 -9.1119 -8.6963 -7.5508 -7.4457 -6.7754 -6.7462 -6.3833 -6.1791 -5.5977 -4.8958 -4.6766 -4.6256 -3.6704 -2.7694 -2.0749 k = 0.2500 0.3212-0.3860 ( 18053 PWs) bands (ev): -18.1258 -16.8079 -15.6439 -14.8252 -14.2250 -12.0116 -11.5883 -11.1936 -9.2162 -9.1310 -8.6271 -7.5478 -7.4134 -6.8111 -6.7593 -6.3535 -6.1736 -5.6276 -4.9188 -4.6797 -4.6113 -3.6925 -2.7963 -2.0370 k = 0.2500 0.3212-0.0991 ( 18061 PWs) bands (ev): -18.1283 -16.7991 -15.6434 -14.8383 -14.2299 -11.9779 -11.6034 -11.1935 -9.2009 -9.0974 -8.6862 -7.5531 -7.4332 -6.7920 -6.7457 -6.4142 -6.1588 -5.6085 -4.8681 -4.6687 -4.6577 -3.7089 -2.7746 -2.0036 k = 0.2500-0.6424 0.1878 ( 18056 PWs) bands (ev): -18.1214 -16.7892 -15.6696 -14.8573 -14.2354 -11.9366 -11.6250 -11.1454 -9.1531 -9.0638 -8.7436 -7.6075 -7.4676 -6.7667 -6.7526 -6.4593 -6.1925 -5.5932 -4.8394 -4.7083 -4.6458 -3.5826 -2.7343 -2.0087 k = 0.2500-0.6424 0.4746 ( 18012 PWs) bands (ev): -18.1189 -16.7980 -15.6700 -14.8443 -14.2305 -11.9706 -11.6099 -11.1443 -9.1736 -9.0967 -8.6816 -7.6010 -7.4520 -6.7902 -6.7491 -6.4077 -6.2107 -5.6122 -4.8798 -4.7311 -4.5883 -3.5636 -2.7600 -2.0435 k = 0.2500-0.6424-0.3860 ( 18072 PWs) bands (ev): -18.1177 -16.8048 -15.6686 -14.8310 -14.2300 -12.0075 -11.5932 -11.1419 -9.1863 -9.1312 -8.6224 -7.6057 -7.4335 -6.8075 -6.7644 -6.3507 -6.1988 -5.6317 -4.9312 -4.7419 -4.5661 -3.5848 -2.7907 -2.0093 k = 0.2500-0.6424-0.0991 ( 18058 PWs) bands (ev): -18.1202 -16.7960 -15.6681 -14.8435 -14.2352 -11.9737 -11.6084 -11.1426 -9.1699 -9.0947 -8.6844 -7.6118 -7.4524 -6.7889 -6.7478 -6.4099 -6.1839 -5.6175 -4.8798 -4.7238 -4.6212 -3.6011 -2.7660 -1.9749 k =-0.5000 0.0000-0.3755 ( 17996 PWs) bands (ev): -18.1370 -16.7955 -15.6208 -14.8508 -14.2221 -11.9422 -11.6044 -11.2443 -9.2030 -9.0969 -8.7693 -7.4963 -7.4651 -6.7443 -6.7321 -6.4261 -6.1209 -5.5479 -4.8672 -4.7618 -4.5738 -3.7533 -2.7592 -2.1062 k =-0.5000 0.0000-0.0887 ( 18033 PWs) bands (ev): -18.1357 -16.8028 -15.6192 -14.8351 -14.2223 -11.9802 -11.5936 -11.2432 -9.2250 -9.1149 -8.6984 -7.4945 -7.4382 -6.7759 -6.7429 -6.3911 -6.1168 -5.5899 -4.8834 -4.7398 -4.5878 -3.7737 -2.7850 -2.0713 k =-0.5000 0.0000-0.9492 ( 18076 PWs) bands (ev): -18.1344 -16.8102 -15.6176 -14.8194 -14.2224 -12.0177 -11.5825 -11.2427 -9.2419 -9.1341 -8.6317 -7.4927 -7.4047 -6.8142 -6.7552 -6.3585 -6.1101 -5.6237 -4.9083 -4.7195 -4.5984 -3.7927 -2.8103 -2.0366 k =-0.5000 0.3212-0.3755 ( 18056 PWs) bands (ev): -18.1289 -16.7928 -15.6460 -14.8542 -14.2276 -11.9383 -11.6158 -11.1961 -9.1791 -9.0805 -8.7560 -7.5508 -7.4625 -6.7584 -6.7421 -6.4416 -6.1760 -5.5708 -4.8520 -4.6851 -4.6372 -3.6701 -2.7427 -2.0735 k =-0.5000 0.3212-0.0887 ( 18039 PWs) bands (ev): -18.1277 -16.7997 -15.6442 -14.8400 -14.2277 -11.9754 -11.5991 -11.1952 -9.1941 -9.1107 -8.6980 -7.5473 -7.4474 -6.7752 -6.7493 -6.3814 -6.1694 -5.5981 -4.8952 -4.6769 -4.6429 -3.6915 -2.7729 -2.0353 k =-0.5000 0.3212-0.9492 ( 18070 PWs) bands (ev): -18.1264 -16.8070 -15.6428 -14.8249 -14.2274 -12.0132 -11.5875 -11.1924 -9.2144 -9.1299 -8.6287 -7.5526 -7.4134 -6.8108 -6.7611 -6.3545 -6.1609 -5.6294 -4.9194 -4.6716 -4.6289 -3.7098 -2.7994 -2.0035 k =-0.5000-0.6424-0.3755 ( 18056 PWs) bands (ev): -18.1207 -16.7902 -15.6706 -14.8578 -14.2332 -11.9350 -11.6258 -11.1465 -9.1547 -9.0649 -8.7424 -7.6018 -7.4680 -6.7679 -6.7532 -6.4599 -6.2062 -5.5902 -4.8392 -4.7136 -4.6267 -3.5629 -2.7312 -2.0435 k =-0.5000-0.6424-0.0887 ( 18038 PWs) bands (ev): -18.1195 -16.7970 -15.6691 -14.8440 -14.2329 -11.9723 -11.6091 -11.1435 -9.1713 -9.0959 -8.6834 -7.6059 -7.4526 -6.7896 -6.7495 -6.4088 -6.1985 -5.6152 -4.8797 -4.7257 -4.6046 -3.5831 -2.7623 -2.0084 k =-0.5000-0.6424-0.9492 ( 18044 PWs) bands (ev): -18.1183 -16.8037 -15.6675 -14.8305 -14.2323 -12.0090 -11.5921 -11.1409 -9.1836 -9.1300 -8.6235 -7.6104 -7.4338 -6.8073 -6.7637 -6.3535 -6.1852 -5.6332 -4.9315 -4.7377 -4.5813 -3.6015 -2.7925 -1.9741 k = 0.0000 0.3212-0.2869 ( 18068 PWs) bands (ev): -18.1277 -16.8002 -15.6444 -14.8388 -14.2276 -11.9763 -11.6045 -11.1948 -9.2025 -9.0984 -8.6845 -7.5477 -7.4339 -6.7931 -6.7442 -6.4145 -6.1704 -5.6063 -4.8685 -4.6697 -4.6479 -3.6932 -2.7710 -2.0355 k =-0.2500 0.3212-0.1878 ( 18058 PWs) bands (ev): -18.1296 -16.7918 -15.6448 -14.8537 -14.2300 -11.9398 -11.6151 -11.1969 -9.1759 -9.0796 -8.7578 -7.5474 -7.4635 -6.7614 -6.7409 -6.4385 -6.1644 -5.5718 -4.8522 -4.6967 -4.6487 -3.6920 -2.7473 -2.0329 k =-0.2500 0.3212-0.4746 ( 18058 PWs) bands (ev): -18.1271 -16.8011 -15.6456 -14.8392 -14.2252 -11.9750 -11.6051 -11.1944 -9.2048 -9.0995 -8.6834 -7.5503 -7.4337 -6.7928 -6.7440 -6.4155 -6.1823 -5.6061 -4.8686 -4.6702 -4.6253 -3.6713 -2.7666 -2.0733 k =-0.2500 0.3212 0.3860 ( 18053 PWs) bands (ev): -18.1258 -16.8079 -15.6439 -14.8252 -14.2249 -12.0118 -11.5882 -11.1918 -9.2164 -9.1309 -8.6274 -7.5552 -7.4121 -6.8114 -6.7591 -6.3537 -6.1717 -5.6299 -4.9189 -4.6730 -4.6098 -3.6912 -2.7953 -2.0401 k =-0.2500 0.3212 0.0991 ( 18061 PWs) bands (ev): -18.1283 -16.7987 -15.6432 -14.8396 -14.2301 -11.9769 -11.5984 -11.1941 -9.1920 -9.1095 -8.6991 -7.5526 -7.4465 -6.7765 -6.7484 -6.3807 -6.1551 -5.6009 -4.8961 -4.6729 -4.6613 -3.7101 -2.7771 -2.0014 k = 0.5000 0.3212 0.0887 ( 18039 PWs) bands (ev): -18.1276 -16.8001 -15.6445 -14.8387 -14.2275 -11.9765 -11.6042 -11.1926 -9.2030 -9.0982 -8.6850 -7.5555 -7.4327 -6.7915 -6.7454 -6.4148 -6.1710 -5.6082 -4.8680 -4.6590 -4.6440 -3.6898 -2.7698 -2.0412 highest occupied level (ev): -1.9741 ! total energy = -122.77702436 Ry Harris-Foulkes estimate = -122.77702456 Ry estimated scf accuracy < 0.00000040 Ry The total energy is the sum of the following terms: one-electron contribution = -227.15586061 Ry hartree contribution = 123.88801431 Ry xc contribution = -39.78267624 Ry ewald contribution = 20.27349818 Ry convergence has been achieved in 9 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.01121428 0.01100784 -0.01477542 atom 2 type 1 force = -0.01664739 -0.01028319 0.03053096 atom 3 type 1 force = 0.00505447 0.00006649 -0.01325377 atom 4 type 1 force = -0.01079835 -0.00229347 0.02861250 atom 5 type 1 force = -0.00326151 0.00905516 0.02260986 atom 6 type 2 force = 0.00130562 0.00279183 0.00259306 atom 7 type 2 force = -0.01093374 -0.02015096 -0.00062228 atom 8 type 2 force = -0.01013667 -0.01908915 -0.00141514 atom 9 type 2 force = 0.01841648 0.02371114 -0.01296514 atom 10 type 1 force = -0.01121428 -0.01100784 0.01477542 atom 11 type 1 force = 0.01664739 0.01028319 -0.03053096 atom 12 type 1 force = -0.00505447 -0.00006649 0.01325377 atom 13 type 1 force = 0.01079835 0.00229347 -0.02861250 atom 14 type 1 force = 0.00326151 -0.00905516 -0.02260986 atom 15 type 2 force = -0.00130562 -0.00279183 -0.00259306 atom 16 type 2 force = 0.01093374 0.02015096 0.00062228 atom 17 type 2 force = 0.01013667 0.01908915 0.00141514 atom 18 type 2 force = -0.01841648 -0.02371114 0.01296514 Total force = 0.105893 Total SCF correction = 0.000732 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -34.49 -0.00023926 -0.00017548 0.00003926 -35.20 -25.81 5.77 -0.00017548 -0.00036906 0.00009046 -25.81 -54.29 13.31 0.00003926 0.00009046 -0.00009504 5.77 13.31 -13.98 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 enthalpy new = -122.7770243650 Ry new trust radius = 0.1003758445 bohr new conv_thr = 0.0000010000 Ry new unit-cell volume = 2260.23885 a.u.^3 ( 334.93284 Ang^3 ) CELL_PARAMETERS (alat= 15.02417331) 0.994018407 -0.004386896 0.000981416 -0.003414604 0.771182697 0.001760262 -0.649749955 0.004842236 0.868802500 ATOMIC_POSITIONS (crystal) C 0.118390340 0.001183089 0.343042829 C 0.145964681 0.144375773 0.237935684 C 0.058289751 0.100038194 0.040196019 C 0.084272945 0.245503460 -0.072397797 C 0.003716204 -0.196117404 0.264633521 H 0.186445045 0.037061157 0.493699858 H 0.233761279 0.295937376 0.297775160 H 0.171659523 0.396247481 -0.011696931 H -0.017401335 -0.308569505 0.349019255 C -0.118390340 -0.001183089 -0.343042829 C -0.145964681 -0.144375773 -0.237935684 C -0.058289751 -0.100038194 -0.040196019 C -0.084272945 -0.245503460 0.072397797 C -0.003716204 0.196117404 -0.264633521 H -0.186445045 -0.037061157 -0.493699858 H -0.233761279 -0.295937376 -0.297775160 H -0.171659523 -0.396247481 0.011696931 H 0.017401335 0.308569505 -0.349019255 Writing output data file oxalic.save Check: negative starting charge= -0.000259 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.000244 negative rho (up, down): 1.331E-04 0.000E+00 extrapolated charge 47.14414, renormalised to 48.00000 total cpu time spent up to now is 88.4 secs per-process dynamical memory: 32.4 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 8.0 negative rho (up, down): 2.757E-05 0.000E+00 total cpu time spent up to now is 110.8 secs total energy = -122.70590524 Ry Harris-Foulkes estimate = -126.31871158 Ry estimated scf accuracy < 0.07770480 Ry iteration # 2 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.62E-04, avg # of iterations = 4.0 negative rho (up, down): 3.872E-06 0.000E+00 total cpu time spent up to now is 123.8 secs total energy = -122.78565285 Ry Harris-Foulkes estimate = -122.80900102 Ry estimated scf accuracy < 0.07642574 Ry iteration # 3 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.59E-04, avg # of iterations = 2.0 negative rho (up, down): 2.658E-08 0.000E+00 total cpu time spent up to now is 130.7 secs total energy = -122.78355539 Ry Harris-Foulkes estimate = -122.79011973 Ry estimated scf accuracy < 0.01836076 Ry iteration # 4 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 3.83E-05, avg # of iterations = 3.0 total cpu time spent up to now is 139.6 secs total energy = -122.78727188 Ry Harris-Foulkes estimate = -122.78701103 Ry estimated scf accuracy < 0.00072897 Ry iteration # 5 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.52E-06, avg # of iterations = 4.0 total cpu time spent up to now is 148.8 secs total energy = -122.78727665 Ry Harris-Foulkes estimate = -122.78743649 Ry estimated scf accuracy < 0.00103739 Ry iteration # 6 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.52E-06, avg # of iterations = 3.0 total cpu time spent up to now is 159.3 secs total energy = -122.78762527 Ry Harris-Foulkes estimate = -122.78762800 Ry estimated scf accuracy < 0.00010016 Ry iteration # 7 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.09E-07, avg # of iterations = 2.4 total cpu time spent up to now is 167.9 secs total energy = -122.78765026 Ry Harris-Foulkes estimate = -122.78764560 Ry estimated scf accuracy < 0.00001043 Ry iteration # 8 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.17E-08, avg # of iterations = 2.9 total cpu time spent up to now is 175.2 secs total energy = -122.78765136 Ry Harris-Foulkes estimate = -122.78765113 Ry estimated scf accuracy < 0.00000280 Ry iteration # 9 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 5.84E-09, avg # of iterations = 4.0 total cpu time spent up to now is 185.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18087 PWs) bands (ev): -18.2043 -16.8571 -15.6238 -14.8500 -14.2681 -11.9657 -11.6076 -11.3231 -9.2757 -9.0954 -8.7991 -7.5260 -7.4734 -6.7842 -6.6939 -6.4134 -6.1223 -5.5259 -4.9842 -4.7076 -4.4580 -3.7524 -2.7008 -2.0333 k =-0.0003-0.0007 0.2875 ( 18077 PWs) bands (ev): -18.2015 -16.8670 -15.6242 -14.8303 -14.2690 -11.9935 -11.6053 -11.3212 -9.3043 -9.1157 -8.7201 -7.5300 -7.4442 -6.7863 -6.7366 -6.3869 -6.1358 -5.5615 -4.9839 -4.6454 -4.4810 -3.7408 -2.7269 -2.0569 k = 0.0006 0.0013-0.5751 ( 18062 PWs) bands (ev): -18.1988 -16.8768 -15.6245 -14.8106 -14.2699 -12.0223 -11.6014 -11.3196 -9.3260 -9.1366 -8.6466 -7.5318 -7.4104 -6.7910 -6.7847 -6.3626 -6.1490 -5.5868 -4.9889 -4.5984 -4.4936 -3.7241 -2.7575 -2.0789 k = 0.0014 0.3242-0.0007 ( 18077 PWs) bands (ev): -18.1960 -16.8535 -15.6515 -14.8484 -14.2789 -11.9761 -11.6024 -11.2708 -9.2544 -9.0766 -8.7893 -7.5830 -7.4711 -6.7911 -6.7005 -6.4420 -6.1727 -5.5463 -4.9580 -4.7083 -4.4517 -3.6596 -2.7003 -1.9808 k = 0.0011 0.3235 0.2868 ( 18068 PWs) bands (ev): -18.1934 -16.8630 -15.6518 -14.8301 -14.2806 -11.9984 -11.5989 -11.2689 -9.2750 -9.1141 -8.7190 -7.5870 -7.4490 -6.7965 -6.7364 -6.3741 -6.1878 -5.5741 -4.9893 -4.6557 -4.4649 -3.6456 -2.7320 -2.0060 k = 0.0020 0.3255-0.5758 ( 18062 PWs) bands (ev): -18.1907 -16.8728 -15.6520 -14.8107 -14.2816 -12.0259 -11.5959 -11.2686 -9.2981 -9.1361 -8.6434 -7.5812 -7.4172 -6.7954 -6.7900 -6.3491 -6.2067 -5.5926 -4.9944 -4.6352 -4.4588 -3.6305 -2.7665 -2.0237 k =-0.0029-0.6484 0.0015 ( 18036 PWs) bands (ev): -18.1876 -16.8500 -15.6788 -14.8470 -14.2899 -11.9870 -11.5963 -11.2170 -9.2333 -9.0580 -8.7794 -7.6402 -7.4732 -6.7944 -6.7094 -6.4735 -6.1989 -5.5642 -4.9506 -4.7206 -4.4505 -3.5417 -2.7026 -1.9333 k =-0.0031-0.6490 0.2890 ( 18048 PWs) bands (ev): -18.1851 -16.8595 -15.6789 -14.8289 -14.2916 -12.0075 -11.5945 -11.2165 -9.2537 -9.0974 -8.7079 -7.6342 -7.4554 -6.8028 -6.7428 -6.4073 -6.2191 -5.5839 -4.9812 -4.6828 -4.4587 -3.5273 -2.7377 -1.9545 k =-0.0023-0.6471-0.5736 ( 18040 PWs) bands (ev): -18.1825 -16.8688 -15.6790 -14.8110 -14.2931 -12.0300 -11.5900 -11.2160 -9.2696 -9.1365 -8.6396 -7.6285 -7.4341 -6.8013 -6.7929 -6.3390 -6.2370 -5.5967 -5.0159 -4.6760 -4.4387 -3.5110 -2.7766 -1.9746 k = 0.2513 0.0007 0.1880 ( 18051 PWs) bands (ev): -18.2035 -16.8581 -15.6248 -14.8498 -14.2661 -11.9649 -11.6075 -11.3224 -9.2787 -9.0962 -8.7976 -7.5302 -7.4729 -6.7803 -6.6937 -6.4169 -6.1340 -5.5246 -4.9804 -4.6871 -4.4537 -3.7375 -2.7011 -2.0628 k = 0.2510 0.0000 0.4755 ( 18062 PWs) bands (ev): -18.2008 -16.8681 -15.6252 -14.8301 -14.2671 -11.9927 -11.6055 -11.3207 -9.3068 -9.1167 -8.7189 -7.5338 -7.4447 -6.7827 -6.7365 -6.3904 -6.1475 -5.5603 -4.9811 -4.6243 -4.4787 -3.7226 -2.7303 -2.0858 k = 0.2519 0.0020-0.3871 ( 18095 PWs) bands (ev): -18.1995 -16.8757 -15.6236 -14.8107 -14.2717 -12.0233 -11.6013 -11.3203 -9.3240 -9.1360 -8.6482 -7.5291 -7.4102 -6.7919 -6.7877 -6.3603 -6.1402 -5.5870 -4.9928 -4.6146 -4.4948 -3.7409 -2.7527 -2.0534 k = 0.2516 0.0013-0.0996 ( 18077 PWs) bands (ev): -18.2023 -16.8658 -15.6232 -14.8305 -14.2707 -11.9943 -11.6053 -11.3218 -9.3018 -9.1148 -8.7219 -7.5264 -7.4446 -6.7889 -6.7376 -6.3840 -6.1266 -5.5620 -4.9880 -4.6632 -4.4819 -3.7533 -2.7252 -2.0300 k = 0.2528 0.3249 0.1872 ( 18058 PWs) bands (ev): -18.1954 -16.8548 -15.6526 -14.8483 -14.2771 -11.9752 -11.6024 -11.2697 -9.2576 -9.0773 -8.7875 -7.5868 -7.4704 -6.7885 -6.7006 -6.4438 -6.1858 -5.5449 -4.9564 -4.6835 -4.4507 -3.6424 -2.7021 -2.0116 k = 0.2525 0.3242 0.4748 ( 18058 PWs) bands (ev): -18.1927 -16.8641 -15.6527 -14.8300 -14.2788 -11.9973 -11.5990 -11.2698 -9.2767 -9.1156 -8.7178 -7.5828 -7.4501 -6.7950 -6.7370 -6.3753 -6.2016 -5.5705 -4.9900 -4.6321 -4.4697 -3.6288 -2.7373 -2.0314 k = 0.2533 0.3262-0.3879 ( 18053 PWs) bands (ev): -18.1914 -16.8716 -15.6511 -14.8107 -14.2832 -12.0268 -11.5956 -11.2692 -9.2957 -9.1351 -8.6449 -7.5775 -7.4179 -6.7962 -6.7915 -6.3483 -6.1966 -5.5928 -4.9958 -4.6502 -4.4628 -3.6477 -2.7599 -1.9972 k = 0.2530 0.3255-0.1003 ( 18061 PWs) bands (ev): -18.1940 -16.8622 -15.6510 -14.8291 -14.2816 -12.0031 -11.6014 -11.2688 -9.2810 -9.0975 -8.7111 -7.5819 -7.4427 -6.7952 -6.7428 -6.4165 -6.1801 -5.5751 -4.9601 -4.6793 -4.4625 -3.6593 -2.7270 -1.9768 k = 0.2485-0.6477 0.1894 ( 18056 PWs) bands (ev): -18.1870 -16.8513 -15.6797 -14.8469 -14.2883 -11.9861 -11.5964 -11.2181 -9.2351 -9.0595 -8.7783 -7.6353 -7.4736 -6.7965 -6.7102 -6.4734 -6.2135 -5.5608 -4.9532 -4.6939 -4.4578 -3.5267 -2.7057 -1.9582 k = 0.2482-0.6483 0.4770 ( 18012 PWs) bands (ev): -18.1844 -16.8606 -15.6796 -14.8288 -14.2898 -12.0064 -11.5945 -11.2172 -9.2548 -9.0985 -8.7068 -7.6294 -7.4559 -6.8035 -6.7441 -6.4064 -6.2331 -5.5804 -4.9832 -4.6608 -4.4606 -3.5099 -2.7441 -1.9782 k = 0.2490-0.6464-0.3857 ( 18072 PWs) bands (ev): -18.1832 -16.8677 -15.6781 -14.8112 -14.2949 -12.0310 -11.5899 -11.2152 -9.2678 -9.1353 -8.6409 -7.6324 -7.4347 -6.8012 -6.7925 -6.3413 -6.2244 -5.5996 -5.0142 -4.6900 -4.4414 -3.5274 -2.7692 -1.9502 k = 0.2487-0.6470-0.0981 ( 18058 PWs) bands (ev): -18.1857 -16.8583 -15.6781 -14.8291 -14.2933 -12.0084 -11.5946 -11.2156 -9.2513 -9.0961 -8.7096 -7.6382 -7.4562 -6.8015 -6.7434 -6.4086 -6.2062 -5.5868 -4.9790 -4.7035 -4.4544 -3.5416 -2.7333 -1.9289 k =-0.5026-0.0014-0.3759 ( 17996 PWs) bands (ev): -18.2028 -16.8592 -15.6259 -14.8495 -14.2644 -11.9638 -11.6075 -11.3217 -9.2816 -9.0970 -8.7960 -7.5338 -7.4729 -6.7761 -6.6934 -6.4211 -6.1450 -5.5228 -4.9769 -4.6663 -4.4496 -3.7200 -2.7029 -2.0923 k =-0.5029-0.0020-0.0884 ( 18033 PWs) bands (ev): -18.2014 -16.8668 -15.6242 -14.8303 -14.2688 -11.9934 -11.6054 -11.3208 -9.3043 -9.1158 -8.7205 -7.5301 -7.4449 -6.7852 -6.7374 -6.3868 -6.1382 -5.5609 -4.9843 -4.6414 -4.4787 -3.7373 -2.7265 -2.0593 k =-0.5021-0.0001-0.9510 ( 18076 PWs) bands (ev): -18.2001 -16.8744 -15.6226 -14.8109 -14.2734 -12.0242 -11.6011 -11.3207 -9.3219 -9.1351 -8.6499 -7.5257 -7.4100 -6.7921 -6.7904 -6.3580 -6.1299 -5.5870 -4.9967 -4.6315 -4.4957 -3.7534 -2.7499 -2.0265 k =-0.5012 0.3228-0.3766 ( 18056 PWs) bands (ev): -18.1946 -16.8559 -15.6535 -14.8482 -14.2754 -11.9743 -11.6024 -11.2711 -9.2592 -9.0788 -8.7863 -7.5824 -7.4717 -6.7890 -6.7013 -6.4454 -6.1990 -5.5413 -4.9570 -4.6583 -4.4579 -3.6275 -2.7063 -2.0351 k =-0.5015 0.3222-0.0891 ( 18039 PWs) bands (ev): -18.1934 -16.8629 -15.6516 -14.8301 -14.2806 -11.9980 -11.5990 -11.2706 -9.2736 -9.1145 -8.7196 -7.5784 -7.4517 -6.7974 -6.7378 -6.3733 -6.1917 -5.5712 -4.9907 -4.6519 -4.4705 -3.6461 -2.7319 -2.0022 k =-0.5006 0.3241-0.9517 ( 18070 PWs) bands (ev): -18.1920 -16.8705 -15.6501 -14.8110 -14.2850 -12.0279 -11.5956 -11.2681 -9.2941 -9.1336 -8.6466 -7.5811 -7.4178 -6.7977 -6.7918 -6.3491 -6.1839 -5.5947 -4.9960 -4.6665 -4.4609 -3.6607 -2.7559 -1.9726 k =-0.5055-0.6497-0.3744 ( 18056 PWs) bands (ev): -18.1863 -16.8525 -15.6805 -14.8469 -14.2866 -11.9852 -11.5961 -11.2191 -9.2366 -9.0608 -8.7770 -7.6308 -7.4740 -6.7978 -6.7112 -6.4734 -6.2275 -5.5569 -4.9561 -4.6675 -4.4643 -3.5096 -2.7118 -1.9825 k =-0.5058-0.6504-0.0869 ( 18038 PWs) bands (ev): -18.1850 -16.8595 -15.6789 -14.8290 -14.2916 -12.0074 -11.5946 -11.2164 -9.2527 -9.0973 -8.7086 -7.6334 -7.4566 -6.8030 -6.7443 -6.4074 -6.2208 -5.5840 -4.9807 -4.6798 -4.4581 -3.5264 -2.7373 -1.9533 k =-0.5049-0.6484-0.9495 ( 18044 PWs) bands (ev): -18.1838 -16.8665 -15.6772 -14.8112 -14.2966 -12.0320 -11.5896 -11.2144 -9.2652 -9.1339 -8.6421 -7.6362 -7.4350 -6.8003 -6.7927 -6.3436 -6.2111 -5.6013 -5.0125 -4.7060 -4.4422 -3.5410 -2.7635 -1.9241 k = 0.0017 0.3248-0.2883 ( 18068 PWs) bands (ev): -18.1934 -16.8634 -15.6518 -14.8290 -14.2799 -12.0023 -11.6015 -11.2701 -9.2824 -9.0988 -8.7092 -7.5777 -7.4433 -6.7950 -6.7424 -6.4167 -6.1922 -5.5724 -4.9604 -4.6595 -4.4691 -3.6481 -2.7306 -1.9995 k =-0.2499 0.3235-0.1887 ( 18058 PWs) bands (ev): -18.1953 -16.8547 -15.6524 -14.8482 -14.2772 -11.9752 -11.6025 -11.2720 -9.2559 -9.0780 -8.7879 -7.5782 -7.4725 -6.7914 -6.7005 -6.4430 -6.1867 -5.5428 -4.9585 -4.6832 -4.4586 -3.6463 -2.7020 -2.0043 k =-0.2496 0.3242-0.4762 ( 18058 PWs) bands (ev): -18.1927 -16.8646 -15.6529 -14.8289 -14.2781 -12.0013 -11.6015 -11.2696 -9.2848 -9.0997 -8.7080 -7.5812 -7.4433 -6.7937 -6.7429 -6.4177 -6.2043 -5.5717 -4.9587 -4.6361 -4.4683 -3.6298 -2.7353 -2.0271 k =-0.2505 0.3222 0.3864 ( 18053 PWs) bands (ev): -18.1914 -16.8716 -15.6511 -14.8108 -14.2832 -12.0270 -11.5955 -11.2675 -9.2962 -9.1346 -8.6451 -7.5846 -7.4167 -6.7969 -6.7907 -6.3491 -6.1944 -5.5950 -4.9939 -4.6493 -4.4579 -3.6463 -2.7599 -1.9995 k =-0.2502 0.3228 0.0989 ( 18061 PWs) bands (ev): -18.1940 -16.8618 -15.6507 -14.8302 -14.2824 -11.9991 -11.5989 -11.2696 -9.2716 -9.1131 -8.7208 -7.5825 -7.4505 -6.7984 -6.7374 -6.3729 -6.1769 -5.5745 -4.9906 -4.6765 -4.4654 -3.6610 -2.7291 -1.9764 k = 0.5044 0.3262 0.0876 ( 18039 PWs) bands (ev): -18.1932 -16.8633 -15.6519 -14.8290 -14.2798 -12.0022 -11.6015 -11.2679 -9.2831 -9.0981 -8.7097 -7.5852 -7.4424 -6.7938 -6.7429 -6.4172 -6.1927 -5.5745 -4.9578 -4.6549 -4.4617 -3.6438 -2.7300 -2.0053 highest occupied level (ev): -1.9241 ! total energy = -122.78765206 Ry Harris-Foulkes estimate = -122.78765263 Ry estimated scf accuracy < 0.00000095 Ry The total energy is the sum of the following terms: one-electron contribution = -228.86926840 Ry hartree contribution = 124.86188233 Ry xc contribution = -39.99054311 Ry ewald contribution = 21.21027713 Ry convergence has been achieved in 9 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.02147763 -0.01245854 0.04068652 atom 2 type 1 force = 0.01981423 0.01288525 -0.03452434 atom 3 type 1 force = -0.01437354 -0.00360613 0.03536535 atom 4 type 1 force = 0.00926175 -0.01000878 -0.03978964 atom 5 type 1 force = 0.01714970 0.00300921 -0.04409305 atom 6 type 2 force = 0.00273026 0.00167642 -0.00352992 atom 7 type 2 force = -0.00268008 0.00019535 0.00869453 atom 8 type 2 force = -0.00009212 0.00511406 0.00898818 atom 9 type 2 force = -0.00370026 -0.00137123 0.00871737 atom 10 type 1 force = 0.02147763 0.01245854 -0.04068652 atom 11 type 1 force = -0.01981423 -0.01288525 0.03452434 atom 12 type 1 force = 0.01437354 0.00360613 -0.03536535 atom 13 type 1 force = -0.00926175 0.01000878 0.03978964 atom 14 type 1 force = -0.01714970 -0.00300921 0.04409305 atom 15 type 2 force = -0.00273026 -0.00167642 0.00352992 atom 16 type 2 force = 0.00268008 -0.00019535 -0.00869453 atom 17 type 2 force = 0.00009212 -0.00511406 -0.00898818 atom 18 type 2 force = 0.00370026 0.00137123 -0.00871737 Total force = 0.140095 Total SCF correction = 0.002035 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -15.24 -0.00011626 0.00000666 -0.00001003 -17.10 0.98 -1.47 0.00000666 -0.00010153 0.00000486 0.98 -14.94 0.72 -0.00001003 0.00000486 -0.00009301 -1.47 0.72 -13.68 number of scf cycles = 2 number of bfgs steps = 1 enthalpy old = -122.7770243650 Ry enthalpy new = -122.7876520579 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0628181367 bohr new conv_thr = 0.0000010000 Ry new unit-cell volume = 2228.38708 a.u.^3 ( 330.21289 Ang^3 ) CELL_PARAMETERS (alat= 15.02417331) 0.989037155 -0.006239199 0.001227926 -0.004856611 0.766388977 0.002629896 -0.646274396 0.007028719 0.866118516 ATOMIC_POSITIONS (crystal) C 0.118881493 0.000778190 0.345002625 C 0.145822649 0.144838825 0.236891644 C 0.058792456 0.099806995 0.041886634 C 0.083499831 0.244730436 -0.073831302 C 0.003276958 -0.195577606 0.262734613 H 0.186545856 0.037280453 0.493575034 H 0.233624288 0.295177122 0.298281614 H 0.171676127 0.395859505 -0.011199068 H -0.016989449 -0.307747034 0.349102533 C -0.118881493 -0.000778190 -0.345002625 C -0.145822649 -0.144838825 -0.236891644 C -0.058792456 -0.099806995 -0.041886634 C -0.083499831 -0.244730436 0.073831302 C -0.003276958 0.195577606 -0.262734613 H -0.186545856 -0.037280453 -0.493575034 H -0.233624288 -0.295177122 -0.298281614 H -0.171676127 -0.395859505 0.011199068 H 0.016989449 0.307747034 -0.349102533 Writing output data file oxalic.save Check: negative starting charge= -0.000244 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.000171 negative rho (up, down): 1.312E-04 0.000E+00 extrapolated charge 47.31391, renormalised to 48.00000 total cpu time spent up to now is 187.4 secs per-process dynamical memory: 32.4 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 7.1 negative rho (up, down): 2.484E-05 0.000E+00 total cpu time spent up to now is 208.7 secs total energy = -122.74035709 Ry Harris-Foulkes estimate = -125.63495947 Ry estimated scf accuracy < 0.04781684 Ry iteration # 2 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 9.96E-05, avg # of iterations = 4.0 negative rho (up, down): 3.952E-06 0.000E+00 total cpu time spent up to now is 221.7 secs total energy = -122.79259231 Ry Harris-Foulkes estimate = -122.80741697 Ry estimated scf accuracy < 0.04992511 Ry iteration # 3 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 9.96E-05, avg # of iterations = 2.0 negative rho (up, down): 9.993E-08 0.000E+00 total cpu time spent up to now is 228.6 secs total energy = -122.79185672 Ry Harris-Foulkes estimate = -122.79539703 Ry estimated scf accuracy < 0.01247548 Ry iteration # 4 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.60E-05, avg # of iterations = 3.0 negative rho (up, down): 2.985E-08 0.000E+00 total cpu time spent up to now is 237.5 secs total energy = -122.79382670 Ry Harris-Foulkes estimate = -122.79358152 Ry estimated scf accuracy < 0.00117293 Ry iteration # 5 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.44E-06, avg # of iterations = 2.0 total cpu time spent up to now is 244.6 secs total energy = -122.79364078 Ry Harris-Foulkes estimate = -122.79389231 Ry estimated scf accuracy < 0.00163506 Ry iteration # 6 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.44E-06, avg # of iterations = 2.0 total cpu time spent up to now is 253.7 secs total energy = -122.79406450 Ry Harris-Foulkes estimate = -122.79404923 Ry estimated scf accuracy < 0.00006992 Ry iteration # 7 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.46E-07, avg # of iterations = 3.0 total cpu time spent up to now is 262.5 secs total energy = -122.79410865 Ry Harris-Foulkes estimate = -122.79407848 Ry estimated scf accuracy < 0.00002181 Ry iteration # 8 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 4.54E-08, avg # of iterations = 3.0 total cpu time spent up to now is 271.2 secs total energy = -122.79410979 Ry Harris-Foulkes estimate = -122.79411198 Ry estimated scf accuracy < 0.00002336 Ry iteration # 9 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 4.54E-08, avg # of iterations = 2.7 total cpu time spent up to now is 279.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18087 PWs) bands (ev): -18.2627 -16.9021 -15.6442 -14.8675 -14.2717 -11.9603 -11.6322 -11.3156 -9.2992 -9.0641 -8.8441 -7.4559 -7.4505 -6.7697 -6.7415 -6.3666 -6.1432 -5.5229 -4.7921 -4.7391 -4.5493 -3.7486 -2.6818 -1.9870 k =-0.0004-0.0010 0.2884 ( 18077 PWs) bands (ev): -18.2598 -16.9122 -15.6447 -14.8479 -14.2715 -11.9962 -11.6237 -11.3136 -9.3273 -9.0820 -8.7678 -7.4586 -7.4220 -6.7855 -6.7661 -6.3375 -6.1594 -5.5643 -4.8015 -4.6827 -4.5573 -3.7329 -2.7040 -2.0185 k = 0.0007 0.0020-0.5768 ( 18062 PWs) bands (ev): -18.2571 -16.9221 -15.6452 -14.8282 -14.2710 -12.0319 -11.6148 -11.3119 -9.3486 -9.1020 -8.6952 -7.4607 -7.3864 -6.8346 -6.7692 -6.3063 -6.1747 -5.5990 -4.8257 -4.6228 -4.5626 -3.7123 -2.7306 -2.0482 k = 0.0021 0.3262-0.0011 ( 18077 PWs) bands (ev): -18.2541 -16.8985 -15.6724 -14.8668 -14.2826 -11.9630 -11.6367 -11.2621 -9.2738 -9.0489 -8.8316 -7.5177 -7.4385 -6.7864 -6.7499 -6.3840 -6.1987 -5.5479 -4.7781 -4.7031 -4.5645 -3.6553 -2.6748 -1.9392 k = 0.0017 0.3252 0.2873 ( 18068 PWs) bands (ev): -18.2516 -16.9080 -15.6728 -14.8487 -14.2829 -11.9954 -11.6249 -11.2601 -9.2942 -9.0798 -8.7681 -7.5201 -7.4191 -6.7939 -6.7748 -6.3253 -6.2144 -5.5726 -4.8131 -4.6592 -4.5663 -3.6393 -2.7031 -1.9712 k = 0.0028 0.3282-0.5779 ( 18062 PWs) bands (ev): -18.2488 -16.9179 -15.6731 -14.8295 -14.2824 -12.0303 -11.6164 -11.2598 -9.3165 -9.1015 -8.6927 -7.5139 -7.3846 -6.8328 -6.7895 -6.2963 -6.2321 -5.6009 -4.8362 -4.6375 -4.5408 -3.6223 -2.7344 -1.9960 k =-0.0041-0.6524 0.0022 ( 18036 PWs) bands (ev): -18.2455 -16.8949 -15.7000 -14.8663 -14.2935 -11.9668 -11.6399 -11.2072 -9.2481 -9.0343 -8.8182 -7.5821 -7.4302 -6.8005 -6.7591 -6.4061 -6.2267 -5.5710 -4.7731 -4.7101 -4.5646 -3.5365 -2.6716 -1.8954 k =-0.0045-0.6534 0.2906 ( 18048 PWs) bands (ev): -18.2430 -16.9043 -15.7003 -14.8486 -14.2938 -11.9976 -11.6295 -11.2067 -9.2684 -9.0657 -8.7544 -7.5753 -7.4125 -6.8138 -6.7796 -6.3532 -6.2436 -5.5888 -4.7982 -4.7021 -4.5474 -3.5217 -2.7040 -1.9229 k =-0.0034-0.6505-0.5745 ( 18040 PWs) bands (ev): -18.2404 -16.9137 -15.7005 -14.8311 -14.2935 -12.0294 -11.6175 -11.2062 -9.2836 -9.1024 -8.6888 -7.5690 -7.3905 -6.8303 -6.8095 -6.3057 -6.2449 -5.6012 -4.8472 -4.7014 -4.5058 -3.5046 -2.7404 -1.9490 k = 0.2525 0.0010 0.1884 ( 18051 PWs) bands (ev): -18.2618 -16.9032 -15.6453 -14.8674 -14.2694 -11.9589 -11.6327 -11.3148 -9.3026 -9.0650 -8.8427 -7.4604 -7.4487 -6.7658 -6.7417 -6.3722 -6.1524 -5.5221 -4.7904 -4.7193 -4.5438 -3.7313 -2.6790 -2.0215 k = 0.2522-0.0000 0.4768 ( 18062 PWs) bands (ev): -18.2591 -16.9133 -15.6458 -14.8478 -14.2693 -11.9948 -11.6244 -11.3131 -9.3300 -9.0832 -8.7667 -7.4617 -7.4221 -6.7851 -6.7634 -6.3430 -6.1688 -5.5635 -4.8013 -4.6630 -4.5525 -3.7123 -2.7040 -2.0527 k = 0.2533 0.0029-0.3883 ( 18095 PWs) bands (ev): -18.2578 -16.9209 -15.6442 -14.8282 -14.2731 -12.0333 -11.6141 -11.3126 -9.3464 -9.1013 -8.6967 -7.4590 -7.3869 -6.8347 -6.7718 -6.3038 -6.1667 -5.5987 -4.8270 -4.6404 -4.5634 -3.7316 -2.7290 -2.0173 k = 0.2529 0.0019-0.0999 ( 18077 PWs) bands (ev): -18.2606 -16.9110 -15.6437 -14.8478 -14.2734 -11.9973 -11.6231 -11.3142 -9.3245 -9.0811 -8.7695 -7.4561 -7.4229 -6.7844 -6.7699 -6.3342 -6.1514 -5.5640 -4.8021 -4.7018 -4.5586 -3.7480 -2.7053 -1.9865 k = 0.2546 0.3272 0.1873 ( 18058 PWs) bands (ev): -18.2535 -16.8997 -15.6735 -14.8668 -14.2804 -11.9617 -11.6372 -11.2611 -9.2772 -9.0500 -8.8297 -7.5207 -7.4376 -6.7836 -6.7505 -6.3869 -6.2107 -5.5470 -4.7770 -4.6784 -4.5637 -3.6366 -2.6733 -1.9751 k = 0.2542 0.3262 0.4757 ( 18058 PWs) bands (ev): -18.2508 -16.9092 -15.6737 -14.8488 -14.2808 -11.9939 -11.6256 -11.2611 -9.2958 -9.0812 -8.7669 -7.5151 -7.4198 -6.7926 -6.7759 -6.3277 -6.2272 -5.5692 -4.8130 -4.6377 -4.5709 -3.6207 -2.7054 -2.0015 k = 0.2553 0.3292-0.3894 ( 18053 PWs) bands (ev): -18.2495 -16.9167 -15.6721 -14.8294 -14.2844 -12.0316 -11.6156 -11.2604 -9.3139 -9.1005 -8.6942 -7.5113 -7.3858 -6.8325 -6.7910 -6.2983 -6.2195 -5.6007 -4.8367 -4.6472 -4.5501 -3.6414 -2.7312 -1.9641 k = 0.2550 0.3282-0.1011 ( 18061 PWs) bands (ev): -18.2521 -16.9073 -15.6719 -14.8474 -14.2843 -11.9991 -11.6283 -11.2602 -9.2999 -9.0662 -8.7569 -7.5166 -7.4091 -6.8013 -6.7769 -6.3588 -6.2067 -5.5830 -4.7870 -4.6814 -4.5583 -3.6551 -2.7011 -1.9377 k = 0.2484-0.6515 0.1907 ( 18056 PWs) bands (ev): -18.2449 -16.8962 -15.7010 -14.8664 -14.2917 -11.9653 -11.6406 -11.2084 -9.2499 -9.0358 -8.8171 -7.5763 -7.4301 -6.8032 -6.7599 -6.4061 -6.2415 -5.5680 -4.7701 -4.6917 -4.5692 -3.5203 -2.6716 -1.9251 k = 0.2481-0.6525 0.4790 ( 18012 PWs) bands (ev): -18.2423 -16.9055 -15.7011 -14.8486 -14.2917 -11.9961 -11.6301 -11.2075 -9.2695 -9.0669 -8.7534 -7.5697 -7.4123 -6.8150 -6.7813 -6.3509 -6.2595 -5.5855 -4.7978 -4.6912 -4.5408 -3.5029 -2.7073 -1.9517 k = 0.2492-0.6495-0.3861 ( 18072 PWs) bands (ev): -18.2411 -16.9126 -15.6996 -14.8310 -14.2957 -12.0308 -11.6169 -11.2053 -9.2818 -9.1012 -8.6901 -7.5735 -7.3916 -6.8299 -6.8088 -6.3098 -6.2300 -5.6042 -4.8480 -4.7059 -4.5151 -3.5224 -2.7359 -1.9196 k = 0.2488-0.6505-0.0977 ( 18058 PWs) bands (ev): -18.2436 -16.9032 -15.6994 -14.8486 -14.2957 -11.9991 -11.6289 -11.2058 -9.2660 -9.0646 -8.7561 -7.5799 -7.4136 -6.8122 -6.7799 -6.3560 -6.2289 -5.5916 -4.7980 -4.7155 -4.5481 -3.5371 -2.7025 -1.8923 k =-0.5051-0.0019-0.3769 ( 17996 PWs) bands (ev): -18.2611 -16.9043 -15.6464 -14.8673 -14.2674 -11.9574 -11.6333 -11.3141 -9.3057 -9.0661 -8.8410 -7.4623 -7.4494 -6.7613 -6.7419 -6.3789 -6.1604 -5.5210 -4.7894 -4.6997 -4.5377 -3.7114 -2.6774 -2.0565 k =-0.5055-0.0029-0.0885 ( 18033 PWs) bands (ev): -18.2597 -16.9120 -15.6447 -14.8478 -14.2713 -11.9961 -11.6237 -11.3132 -9.3273 -9.0821 -8.7682 -7.4594 -7.4223 -6.7839 -6.7671 -6.3383 -6.1614 -5.5632 -4.8011 -4.6809 -4.5535 -3.7297 -2.7036 -2.0207 k =-0.5044 0.0001-0.9536 ( 18076 PWs) bands (ev): -18.2584 -16.9197 -15.6431 -14.8282 -14.2752 -12.0345 -11.6134 -11.3130 -9.3440 -9.1003 -8.6982 -7.4565 -7.3876 -6.8340 -6.7743 -6.3018 -6.1566 -5.5985 -4.8284 -4.6582 -4.5645 -3.7466 -2.7293 -1.9852 k =-0.5030 0.3243-0.3780 ( 18056 PWs) bands (ev): -18.2527 -16.9008 -15.6745 -14.8668 -14.2786 -11.9601 -11.6381 -11.2625 -9.2788 -9.0514 -8.8285 -7.5152 -7.4384 -6.7848 -6.7511 -6.3905 -6.2218 -5.5440 -4.7763 -4.6531 -4.5733 -3.6199 -2.6742 -2.0039 k =-0.5034 0.3233-0.0896 ( 18039 PWs) bands (ev): -18.2515 -16.9080 -15.6726 -14.8487 -14.2828 -11.9951 -11.6250 -11.2618 -9.2924 -9.0801 -8.7687 -7.5115 -7.4214 -6.7937 -6.7777 -6.3253 -6.2180 -5.5694 -4.8126 -4.6555 -4.5739 -3.6399 -2.7034 -1.9667 k =-0.5023 0.3263-0.9547 ( 18070 PWs) bands (ev): -18.2501 -16.9156 -15.6711 -14.8295 -14.2865 -12.0332 -11.6150 -11.2593 -9.3122 -9.0991 -8.6957 -7.5156 -7.3859 -6.8323 -6.7923 -6.3012 -6.2044 -5.6029 -4.8384 -4.6595 -4.5498 -3.6562 -2.7299 -1.9346 k =-0.5092-0.6544-0.3746 ( 18056 PWs) bands (ev): -18.2442 -16.8973 -15.7019 -14.8665 -14.2898 -11.9639 -11.6411 -11.2095 -9.2514 -9.0371 -8.8158 -7.5709 -7.4299 -6.8053 -6.7607 -6.4068 -6.2552 -5.5647 -4.7681 -4.6765 -4.5697 -3.5020 -2.6743 -1.9548 k =-0.5096-0.6553-0.0863 ( 18038 PWs) bands (ev): -18.2429 -16.9044 -15.7002 -14.8487 -14.2937 -11.9977 -11.6296 -11.2067 -9.2674 -9.0658 -8.7552 -7.5742 -7.4133 -6.8138 -6.7814 -6.3532 -6.2458 -5.5888 -4.7977 -4.7003 -4.5457 -3.5208 -2.7036 -1.9215 k =-0.5085-0.6524-0.9514 ( 18044 PWs) bands (ev): -18.2417 -16.9114 -15.6986 -14.8309 -14.2977 -12.0323 -11.6160 -11.2044 -9.2793 -9.0998 -8.6912 -7.5779 -7.3922 -6.8298 -6.8075 -6.3139 -6.2143 -5.6062 -4.8494 -4.7131 -4.5212 -3.5374 -2.7329 -1.8886 k = 0.0024 0.3272-0.2895 ( 18068 PWs) bands (ev): -18.2515 -16.9085 -15.6728 -14.8475 -14.2823 -11.9977 -11.6291 -11.2615 -9.3013 -9.0675 -8.7552 -7.5113 -7.4093 -6.8027 -6.7761 -6.3586 -6.2190 -5.5806 -4.7869 -4.6623 -4.5656 -3.6420 -2.7019 -1.9653 k =-0.2505 0.3253-0.1895 ( 18058 PWs) bands (ev): -18.2534 -16.8996 -15.6733 -14.8667 -14.2806 -11.9615 -11.6375 -11.2634 -9.2752 -9.0504 -8.8302 -7.5117 -7.4393 -6.7876 -6.7501 -6.3864 -6.2113 -5.5448 -4.7771 -4.6776 -4.5742 -3.6404 -2.6736 -1.9675 k =-0.2501 0.3263-0.4779 ( 18058 PWs) bands (ev): -18.2508 -16.9097 -15.6739 -14.8475 -14.2802 -11.9964 -11.6297 -11.2610 -9.3039 -9.0686 -8.7540 -7.5139 -7.4087 -6.8019 -6.7766 -6.3594 -6.2312 -5.5804 -4.7868 -4.6412 -4.5617 -3.6220 -2.7031 -1.9984 k =-0.2512 0.3233 0.3872 ( 18053 PWs) bands (ev): -18.2494 -16.9167 -15.6721 -14.8294 -14.2843 -12.0318 -11.6154 -11.2587 -9.3146 -9.1001 -8.6943 -7.5181 -7.3844 -6.8325 -6.7910 -6.2983 -6.2176 -5.6034 -4.8368 -4.6459 -4.5436 -3.6400 -2.7307 -1.9669 k =-0.2508 0.3243 0.0988 ( 18061 PWs) bands (ev): -18.2521 -16.9068 -15.6716 -14.8487 -14.2849 -11.9966 -11.6244 -11.2608 -9.2905 -9.0787 -8.7698 -7.5164 -7.4206 -6.7948 -6.7766 -6.3246 -6.2031 -5.5725 -4.8136 -4.6794 -4.5676 -3.6565 -2.7034 -1.9363 k = 0.5075 0.3291 0.0874 ( 18039 PWs) bands (ev): -18.2513 -16.9084 -15.6729 -14.8475 -14.2822 -11.9978 -11.6290 -11.2593 -9.3022 -9.0671 -8.7557 -7.5189 -7.4084 -6.8003 -6.7774 -6.3587 -6.2199 -5.5827 -4.7864 -4.6576 -4.5562 -3.6379 -2.7009 -1.9714 highest occupied level (ev): -1.8886 ! total energy = -122.79411397 Ry Harris-Foulkes estimate = -122.79411304 Ry estimated scf accuracy < 0.00000096 Ry The total energy is the sum of the following terms: one-electron contribution = -229.72675848 Ry hartree contribution = 125.38841824 Ry xc contribution = -40.12509144 Ry ewald contribution = 21.66931771 Ry convergence has been achieved in 9 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00097123 0.00260960 -0.00041677 atom 2 type 1 force = -0.00142131 -0.00179270 0.00156398 atom 3 type 1 force = 0.00163051 -0.00084150 -0.00484700 atom 4 type 1 force = -0.00091697 0.00300179 0.00929684 atom 5 type 1 force = -0.00368451 -0.00159519 0.00684146 atom 6 type 2 force = -0.00335027 0.00349946 0.01629190 atom 7 type 2 force = 0.00476243 0.01416788 0.01000800 atom 8 type 2 force = 0.00233711 0.00699559 0.00501178 atom 9 type 2 force = -0.00472027 -0.00503525 0.00569754 atom 10 type 1 force = -0.00097123 -0.00260960 0.00041677 atom 11 type 1 force = 0.00142131 0.00179270 -0.00156398 atom 12 type 1 force = -0.00163051 0.00084150 0.00484700 atom 13 type 1 force = 0.00091697 -0.00300179 -0.00929684 atom 14 type 1 force = 0.00368451 0.00159519 -0.00684146 atom 15 type 2 force = 0.00335027 -0.00349946 -0.01629190 atom 16 type 2 force = -0.00476243 -0.01416788 -0.01000800 atom 17 type 2 force = -0.00233711 -0.00699559 -0.00501178 atom 18 type 2 force = 0.00472027 0.00503525 -0.00569754 Total force = 0.044131 Total SCF correction = 0.002437 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -1.72 -0.00008062 0.00004267 -0.00003839 -11.86 6.28 -5.65 0.00004267 -0.00000851 0.00004408 6.28 -1.25 6.48 -0.00003839 0.00004408 0.00005410 -5.65 6.48 7.96 number of scf cycles = 3 number of bfgs steps = 2 enthalpy old = -122.7876520579 Ry enthalpy new = -122.7941139669 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0262887741 bohr new conv_thr = 0.0000006462 Ry new unit-cell volume = 2222.28228 a.u.^3 ( 329.30825 Ang^3 ) CELL_PARAMETERS (alat= 15.02417331) 0.986531997 -0.005445922 0.000370778 -0.004240579 0.765635015 0.003493923 -0.645382364 0.007476063 0.867351816 ATOMIC_POSITIONS (crystal) C 0.119011812 0.000868028 0.345383063 C 0.145765493 0.144821425 0.236714268 C 0.058775201 0.099696231 0.041900627 C 0.083699309 0.244831098 -0.073531120 C 0.003249963 -0.195628546 0.262792800 H 0.187101076 0.037590022 0.494688363 H 0.234376422 0.296207071 0.299084059 H 0.172080240 0.396396791 -0.010748517 H -0.016959907 -0.308062711 0.349555755 C -0.119011812 -0.000868028 -0.345383063 C -0.145765493 -0.144821425 -0.236714268 C -0.058775201 -0.099696231 -0.041900627 C -0.083699309 -0.244831098 0.073531120 C -0.003249963 0.195628546 -0.262792800 H -0.187101076 -0.037590022 -0.494688363 H -0.234376422 -0.296207071 -0.299084059 H -0.172080240 -0.396396791 0.010748517 H 0.016959907 0.308062711 -0.349555755 Writing output data file oxalic.save Check: negative starting charge= -0.000171 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.000144 negative rho (up, down): 8.146E-08 0.000E+00 extrapolated charge 47.86814, renormalised to 48.00000 total cpu time spent up to now is 281.7 secs per-process dynamical memory: 32.4 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.0 total cpu time spent up to now is 296.9 secs total energy = -122.79411800 Ry Harris-Foulkes estimate = -123.33745790 Ry estimated scf accuracy < 0.00105674 Ry iteration # 2 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.20E-06, avg # of iterations = 4.9 total cpu time spent up to now is 310.4 secs total energy = -122.79591379 Ry Harris-Foulkes estimate = -122.79625843 Ry estimated scf accuracy < 0.00202165 Ry iteration # 3 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.20E-06, avg # of iterations = 2.0 total cpu time spent up to now is 317.4 secs total energy = -122.79590351 Ry Harris-Foulkes estimate = -122.79598714 Ry estimated scf accuracy < 0.00071956 Ry iteration # 4 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.50E-06, avg # of iterations = 4.0 total cpu time spent up to now is 327.5 secs total energy = -122.79617047 Ry Harris-Foulkes estimate = -122.79622690 Ry estimated scf accuracy < 0.00018953 Ry iteration # 5 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 3.95E-07, avg # of iterations = 2.3 total cpu time spent up to now is 335.2 secs total energy = -122.79618725 Ry Harris-Foulkes estimate = -122.79618817 Ry estimated scf accuracy < 0.00003301 Ry iteration # 6 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 6.88E-08, avg # of iterations = 2.9 total cpu time spent up to now is 342.7 secs total energy = -122.79618789 Ry Harris-Foulkes estimate = -122.79618986 Ry estimated scf accuracy < 0.00001265 Ry iteration # 7 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.64E-08, avg # of iterations = 2.6 total cpu time spent up to now is 351.3 secs total energy = -122.79618927 Ry Harris-Foulkes estimate = -122.79618950 Ry estimated scf accuracy < 0.00000130 Ry iteration # 8 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.71E-09, avg # of iterations = 3.0 total cpu time spent up to now is 359.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18087 PWs) bands (ev): -18.2455 -16.8696 -15.6209 -14.8500 -14.2348 -11.9349 -11.6071 -11.2871 -9.2589 -9.0318 -8.8171 -7.4335 -7.4211 -6.7324 -6.7206 -6.3440 -6.1287 -5.4961 -4.7823 -4.7205 -4.5364 -3.7370 -2.6721 -1.9715 k =-0.0001-0.0013 0.2882 ( 18077 PWs) bands (ev): -18.2427 -16.8798 -15.6215 -14.8298 -14.2349 -11.9711 -11.5990 -11.2851 -9.2873 -9.0498 -8.7395 -7.4244 -7.4036 -6.7647 -6.7307 -6.3143 -6.1453 -5.5377 -4.7901 -4.6660 -4.5430 -3.7215 -2.6952 -2.0027 k = 0.0002 0.0026-0.5763 ( 18062 PWs) bands (ev): -18.2399 -16.8899 -15.6219 -14.8095 -14.2348 -12.0070 -11.5903 -11.2834 -9.3088 -9.0700 -8.6655 -7.4261 -7.3669 -6.8189 -6.7315 -6.2820 -6.1609 -5.5726 -4.8148 -4.6073 -4.5461 -3.7008 -2.7230 -2.0320 k = 0.0018 0.3265-0.0015 ( 18077 PWs) bands (ev): -18.2369 -16.8658 -15.6497 -14.8489 -14.2464 -11.9384 -11.6113 -11.2324 -9.2326 -9.0167 -8.8043 -7.4847 -7.4192 -6.7510 -6.7289 -6.3611 -6.1860 -5.5219 -4.7661 -4.6813 -4.5561 -3.6431 -2.6662 -1.9218 k = 0.0017 0.3252 0.2867 ( 18068 PWs) bands (ev): -18.2343 -16.8755 -15.6501 -14.8302 -14.2470 -11.9706 -11.5999 -11.2305 -9.2532 -9.0477 -8.7398 -7.4871 -7.3988 -6.7659 -6.7484 -6.3019 -6.2017 -5.5461 -4.8013 -4.6361 -4.5587 -3.6272 -2.6956 -1.9536 k = 0.0020 0.3292-0.5778 ( 18062 PWs) bands (ev): -18.2316 -16.8856 -15.6504 -14.8103 -14.2469 -12.0058 -11.5917 -11.2302 -9.2757 -9.0698 -8.6630 -7.4806 -7.3629 -6.8168 -6.7541 -6.2724 -6.2191 -5.5743 -4.8255 -4.6171 -4.5290 -3.6102 -2.7280 -1.9780 k =-0.0036-0.6531 0.0029 ( 18036 PWs) bands (ev): -18.2281 -16.8621 -15.6779 -14.8480 -14.2580 -11.9429 -11.6140 -11.1763 -9.2061 -9.0021 -8.7907 -7.5504 -7.4091 -6.7670 -6.7380 -6.3838 -6.2136 -5.5460 -4.7587 -4.6911 -4.5561 -3.5228 -2.6639 -1.8765 k =-0.0037-0.6544 0.2911 ( 18048 PWs) bands (ev): -18.2256 -16.8717 -15.6782 -14.8296 -14.2586 -11.9735 -11.6043 -11.1757 -9.2267 -9.0336 -8.7259 -7.5433 -7.3904 -6.7846 -6.7564 -6.3313 -6.2297 -5.5630 -4.7861 -4.6830 -4.5367 -3.5080 -2.6974 -1.9038 k =-0.0034-0.6505-0.5734 ( 18040 PWs) bands (ev): -18.2230 -16.8813 -15.6784 -14.8114 -14.2588 -12.0051 -11.5927 -11.1753 -9.2417 -9.0709 -8.6589 -7.5368 -7.3669 -6.8141 -6.7765 -6.2878 -6.2261 -5.5745 -4.8365 -4.6846 -4.4917 -3.4910 -2.7349 -1.9297 k = 0.2533 0.0005 0.1885 ( 18051 PWs) bands (ev): -18.2447 -16.8707 -15.6221 -14.8498 -14.2326 -11.9336 -11.6077 -11.2863 -9.2623 -9.0328 -8.8156 -7.4343 -7.4230 -6.7289 -6.7205 -6.3504 -6.1374 -5.4954 -4.7803 -4.7009 -4.5302 -3.7197 -2.6699 -2.0061 k = 0.2532-0.0008 0.4767 ( 18062 PWs) bands (ev): -18.2420 -16.8810 -15.6226 -14.8296 -14.2327 -11.9697 -11.5997 -11.2846 -9.2901 -9.0510 -8.7383 -7.4270 -7.4040 -6.7651 -6.7272 -6.3205 -6.1542 -5.5369 -4.7900 -4.6465 -4.5371 -3.7009 -2.6960 -2.0369 k = 0.2536 0.0032-0.3878 ( 18095 PWs) bands (ev): -18.2407 -16.8887 -15.6210 -14.8096 -14.2369 -12.0085 -11.5895 -11.2841 -9.3064 -9.0692 -8.6670 -7.4245 -7.3675 -6.8190 -6.7342 -6.2790 -6.1533 -5.5723 -4.8159 -4.6244 -4.5481 -3.7201 -2.7206 -2.0012 k = 0.2535 0.0019-0.0997 ( 18077 PWs) bands (ev): -18.2435 -16.8785 -15.6204 -14.8298 -14.2369 -11.9722 -11.5983 -11.2857 -9.2845 -9.0487 -8.7412 -7.4214 -7.4052 -6.7639 -6.7341 -6.3104 -6.1378 -5.5373 -4.7905 -4.6854 -4.5450 -3.7363 -2.6959 -1.9707 k = 0.2551 0.3271 0.1870 ( 18058 PWs) bands (ev): -18.2362 -16.8671 -15.6508 -14.8488 -14.2442 -11.9370 -11.6118 -11.2314 -9.2361 -9.0178 -8.8024 -7.4877 -7.4181 -6.7483 -6.7295 -6.3643 -6.1978 -5.5210 -4.7651 -4.6557 -4.5553 -3.6244 -2.6653 -1.9578 k = 0.2550 0.3258 0.4752 ( 18058 PWs) bands (ev): -18.2335 -16.8767 -15.6511 -14.8302 -14.2449 -11.9691 -11.6007 -11.2314 -9.2548 -9.0492 -8.7386 -7.4818 -7.3996 -6.7654 -6.7488 -6.3047 -6.2145 -5.5423 -4.8012 -4.6146 -4.5627 -3.6085 -2.6986 -1.9839 k = 0.2554 0.3297-0.3893 ( 18053 PWs) bands (ev): -18.2322 -16.8844 -15.6494 -14.8103 -14.2489 -12.0071 -11.5909 -11.2308 -9.2729 -9.0686 -8.6644 -7.4779 -7.3644 -6.8164 -6.7556 -6.2751 -6.2059 -5.5740 -4.8259 -4.6256 -4.5402 -3.6292 -2.7239 -1.9462 k = 0.2553 0.3284-0.1011 ( 18061 PWs) bands (ev): -18.2348 -16.8748 -15.6492 -14.8290 -14.2484 -11.9746 -11.6033 -11.2305 -9.2590 -9.0339 -8.7284 -7.4835 -7.3889 -6.7768 -6.7471 -6.3355 -6.1940 -5.5571 -4.7754 -4.6593 -4.5495 -3.6428 -2.6928 -1.9201 k = 0.2497-0.6525 0.1915 ( 18056 PWs) bands (ev): -18.2275 -16.8634 -15.6789 -14.8480 -14.2561 -11.9414 -11.6148 -11.1774 -9.2080 -9.0036 -8.7894 -7.5444 -7.4089 -6.7699 -6.7389 -6.3837 -6.2288 -5.5427 -4.7562 -4.6727 -4.5597 -3.5067 -2.6646 -1.9062 k = 0.2496-0.6539 0.4796 ( 18012 PWs) bands (ev): -18.2249 -16.8730 -15.6790 -14.8296 -14.2565 -11.9719 -11.6049 -11.1766 -9.2278 -9.0349 -8.7248 -7.5375 -7.3901 -6.7855 -6.7586 -6.3284 -6.2465 -5.5594 -4.7857 -4.6738 -4.5279 -3.4893 -2.7014 -1.9325 k = 0.2500-0.6499-0.3849 ( 18072 PWs) bands (ev): -18.2237 -16.8802 -15.6775 -14.8115 -14.2609 -12.0066 -11.5921 -11.1743 -9.2399 -9.0696 -8.6602 -7.5414 -7.3681 -6.8137 -6.7757 -6.2916 -6.2112 -5.5777 -4.8373 -4.6878 -4.5027 -3.5087 -2.7295 -1.9004 k = 0.2499-0.6512-0.0967 ( 18058 PWs) bands (ev): -18.2262 -16.8705 -15.6773 -14.8296 -14.2606 -11.9749 -11.6036 -11.1748 -9.2241 -9.0324 -8.7276 -7.5481 -7.3916 -6.7829 -6.7567 -6.3346 -6.2143 -5.5660 -4.7860 -4.6955 -4.5386 -3.5234 -2.6951 -1.8732 k =-0.5067-0.0011-0.3770 ( 17996 PWs) bands (ev): -18.2439 -16.8719 -15.6232 -14.8497 -14.2305 -11.9320 -11.6083 -11.2856 -9.2655 -9.0340 -8.8138 -7.4322 -7.4276 -6.7239 -6.7212 -6.3579 -6.1448 -5.4943 -4.7790 -4.6818 -4.5230 -3.6999 -2.6690 -2.0411 k =-0.5068-0.0024-0.0889 ( 18033 PWs) bands (ev): -18.2426 -16.8796 -15.6215 -14.8297 -14.2347 -11.9709 -11.5989 -11.2847 -9.2873 -9.0499 -8.7399 -7.4249 -7.4043 -6.7643 -6.7305 -6.3152 -6.1474 -5.5365 -4.7897 -4.6644 -4.5389 -3.7181 -2.6949 -2.0050 k =-0.5065 0.0015-0.9533 ( 18076 PWs) bands (ev): -18.2413 -16.8874 -15.6198 -14.8097 -14.2389 -12.0097 -11.5888 -11.2845 -9.3040 -9.0682 -8.6685 -7.4220 -7.3685 -6.8182 -6.7366 -6.2768 -6.1434 -5.5720 -4.8171 -4.6423 -4.5500 -3.7349 -2.7203 -1.9692 k =-0.5049 0.3255-0.3785 ( 18056 PWs) bands (ev): -18.2354 -16.8683 -15.6518 -14.8488 -14.2423 -11.9355 -11.6127 -11.2328 -9.2377 -9.0193 -8.8011 -7.4818 -7.4191 -6.7495 -6.7304 -6.3685 -6.2086 -5.5178 -4.7644 -4.6294 -4.5652 -3.6077 -2.6670 -1.9864 k =-0.5050 0.3241-0.0903 ( 18039 PWs) bands (ev): -18.2342 -16.8755 -15.6499 -14.8302 -14.2470 -11.9703 -11.6000 -11.2322 -9.2513 -9.0480 -8.7405 -7.4781 -7.4015 -6.7640 -6.7530 -6.3019 -6.2055 -5.5425 -4.8007 -4.6324 -4.5665 -3.6277 -2.6958 -1.9491 k =-0.5047 0.3281-0.9548 ( 18070 PWs) bands (ev): -18.2328 -16.8832 -15.6484 -14.8104 -14.2510 -12.0087 -11.5902 -11.2296 -9.2712 -9.0672 -8.6660 -7.4825 -7.3644 -6.8162 -6.7570 -6.2785 -6.1899 -5.5765 -4.8275 -4.6373 -4.5410 -3.6439 -2.7219 -1.9168 k =-0.5103-0.6542-0.3741 ( 18056 PWs) bands (ev): -18.2268 -16.8646 -15.6798 -14.8480 -14.2542 -11.9400 -11.6152 -11.1786 -9.2095 -9.0050 -8.7881 -7.5388 -7.4086 -6.7721 -6.7399 -6.3843 -6.2427 -5.5392 -4.7545 -4.6588 -4.5580 -3.4883 -2.6681 -1.9357 k =-0.5104-0.6555-0.0859 ( 18038 PWs) bands (ev): -18.2255 -16.8718 -15.6782 -14.8297 -14.2586 -11.9735 -11.6043 -11.1757 -9.2255 -9.0337 -8.7267 -7.5422 -7.3913 -6.7841 -6.7589 -6.3313 -6.2321 -5.5630 -4.7856 -4.6813 -4.5347 -3.5071 -2.6969 -1.9025 k =-0.5101-0.6515-0.9504 ( 18044 PWs) bands (ev): -18.2243 -16.8789 -15.6765 -14.8114 -14.2630 -12.0081 -11.5911 -11.1734 -9.2373 -9.0682 -8.6614 -7.5460 -7.3689 -6.8136 -6.7743 -6.2957 -6.1953 -5.5800 -4.8387 -4.6939 -4.5103 -3.5236 -2.7258 -1.8695 k = 0.0019 0.3279-0.2896 ( 18068 PWs) bands (ev): -18.2342 -16.8760 -15.6501 -14.8290 -14.2464 -11.9732 -11.6041 -11.2318 -9.2605 -9.0352 -8.7265 -7.4780 -7.3892 -6.7781 -6.7465 -6.3351 -6.2066 -5.5544 -4.7755 -4.6397 -4.5569 -3.6299 -2.6942 -1.9475 k =-0.2515 0.3260-0.1900 ( 18058 PWs) bands (ev): -18.2361 -16.8670 -15.6506 -14.8488 -14.2444 -11.9369 -11.6120 -11.2337 -9.2341 -9.0182 -8.8028 -7.4783 -7.4201 -6.7524 -6.7291 -6.3638 -6.1985 -5.5186 -4.7652 -4.6549 -4.5661 -3.6282 -2.6656 -1.9501 k =-0.2514 0.3273-0.4781 ( 18058 PWs) bands (ev): -18.2335 -16.8772 -15.6512 -14.8289 -14.2443 -11.9718 -11.6047 -11.2313 -9.2632 -9.0364 -8.7254 -7.4805 -7.3884 -6.7779 -6.7467 -6.3360 -6.2189 -5.5543 -4.7755 -4.6183 -4.5522 -3.6098 -2.6963 -1.9806 k =-0.2518 0.3234 0.3863 ( 18053 PWs) bands (ev): -18.2322 -16.8844 -15.6494 -14.8103 -14.2488 -12.0073 -11.5907 -11.2290 -9.2737 -9.0682 -8.6646 -7.4851 -7.3627 -6.8165 -6.7557 -6.2750 -6.2038 -5.5770 -4.8260 -4.6239 -4.5337 -3.6279 -2.7235 -1.9490 k =-0.2517 0.3247 0.0982 ( 18061 PWs) bands (ev): -18.2349 -16.8743 -15.6489 -14.8303 -14.2491 -11.9719 -11.5994 -11.2311 -9.2493 -9.0466 -8.7416 -7.4834 -7.4005 -6.7646 -6.7523 -6.3012 -6.1903 -5.5460 -4.8018 -4.6570 -4.5600 -3.6443 -2.6952 -1.9187 k = 0.5086 0.3289 0.0874 ( 18039 PWs) bands (ev): -18.2341 -16.8759 -15.6503 -14.8289 -14.2463 -11.9732 -11.6039 -11.2296 -9.2614 -9.0348 -8.7271 -7.4858 -7.3880 -6.7764 -6.7472 -6.3353 -6.2075 -5.5568 -4.7749 -4.6346 -4.5473 -3.6256 -2.6932 -1.9537 highest occupied level (ev): -1.8695 ! total energy = -122.79618961 Ry Harris-Foulkes estimate = -122.79618949 Ry estimated scf accuracy < 0.00000020 Ry The total energy is the sum of the following terms: one-electron contribution = -228.36376856 Ry hartree contribution = 124.71723352 Ry xc contribution = -40.08162344 Ry ewald contribution = 20.93196886 Ry convergence has been achieved in 8 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00019991 0.00277806 0.00266668 atom 2 type 1 force = 0.00047818 0.00617390 0.00898630 atom 3 type 1 force = 0.00222836 0.00160871 -0.00287490 atom 4 type 1 force = 0.00247688 0.00454224 0.00214421 atom 5 type 1 force = -0.00425357 -0.00381994 0.00450833 atom 6 type 2 force = -0.00145064 0.00140061 0.00755026 atom 7 type 2 force = 0.00155079 0.00467020 0.00392806 atom 8 type 2 force = 0.00129540 0.00356639 0.00288802 atom 9 type 2 force = -0.00285519 -0.00339405 0.00307126 atom 10 type 1 force = -0.00019991 -0.00277806 -0.00266668 atom 11 type 1 force = -0.00047818 -0.00617390 -0.00898630 atom 12 type 1 force = -0.00222836 -0.00160871 0.00287490 atom 13 type 1 force = -0.00247688 -0.00454224 -0.00214421 atom 14 type 1 force = 0.00425357 0.00381994 -0.00450833 atom 15 type 2 force = 0.00145064 -0.00140061 -0.00755026 atom 16 type 2 force = -0.00155079 -0.00467020 -0.00392806 atom 17 type 2 force = -0.00129540 -0.00356639 -0.00288802 atom 18 type 2 force = 0.00285519 0.00339405 -0.00307126 Total force = 0.027811 Total SCF correction = 0.000730 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -5.61 -0.00008424 0.00003549 -0.00003272 -12.39 5.22 -4.81 0.00003549 -0.00003311 0.00002057 5.22 -4.87 3.03 -0.00003272 0.00002057 0.00000292 -4.81 3.03 0.43 number of scf cycles = 4 number of bfgs steps = 3 enthalpy old = -122.7941139669 Ry enthalpy new = -122.7961896103 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0289700081 bohr new conv_thr = 0.0000002076 Ry new unit-cell volume = 2212.67967 a.u.^3 ( 327.88529 Ang^3 ) CELL_PARAMETERS (alat= 15.02417331) 0.983698744 -0.004739124 -0.000472472 -0.003691315 0.764459964 0.004183272 -0.644262314 0.007786123 0.867975982 ATOMIC_POSITIONS (crystal) C 0.119207093 0.001014331 0.345864846 C 0.146033518 0.145195797 0.236974043 C 0.058819798 0.099713069 0.041934129 C 0.083877113 0.245041797 -0.073445451 C 0.003159459 -0.195801355 0.262846663 H 0.187519906 0.037816950 0.495504286 H 0.234865339 0.296813275 0.299658038 H 0.172396456 0.396775968 -0.010371716 H -0.016930070 -0.308297023 0.349901683 C -0.119207093 -0.001014331 -0.345864846 C -0.146033518 -0.145195797 -0.236974043 C -0.058819798 -0.099713069 -0.041934129 C -0.083877113 -0.245041797 0.073445451 C -0.003159459 0.195801355 -0.262846663 H -0.187519906 -0.037816950 -0.495504286 H -0.234865339 -0.296813275 -0.299658038 H -0.172396456 -0.396775968 0.010371716 H 0.016930070 0.308297023 -0.349901683 Writing output data file oxalic.save Check: negative starting charge= -0.000144 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.000106 negative rho (up, down): 8.113E-07 0.000E+00 extrapolated charge 47.79169, renormalised to 48.00000 total cpu time spent up to now is 361.4 secs per-process dynamical memory: 32.4 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.1 total cpu time spent up to now is 377.6 secs total energy = -122.79287083 Ry Harris-Foulkes estimate = -123.64746924 Ry estimated scf accuracy < 0.00293387 Ry iteration # 2 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 6.11E-06, avg # of iterations = 4.0 total cpu time spent up to now is 390.7 secs total energy = -122.79737785 Ry Harris-Foulkes estimate = -122.79843241 Ry estimated scf accuracy < 0.00473555 Ry iteration # 3 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 6.11E-06, avg # of iterations = 2.0 total cpu time spent up to now is 397.7 secs total energy = -122.79739833 Ry Harris-Foulkes estimate = -122.79757664 Ry estimated scf accuracy < 0.00152103 Ry iteration # 4 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 3.17E-06, avg # of iterations = 3.0 total cpu time spent up to now is 405.4 secs total energy = -122.79759042 Ry Harris-Foulkes estimate = -122.79751628 Ry estimated scf accuracy < 0.00033932 Ry iteration # 5 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 7.07E-07, avg # of iterations = 1.5 total cpu time spent up to now is 412.1 secs total energy = -122.79763113 Ry Harris-Foulkes estimate = -122.79759866 Ry estimated scf accuracy < 0.00039731 Ry iteration # 6 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 7.07E-07, avg # of iterations = 2.0 total cpu time spent up to now is 421.1 secs total energy = -122.79768900 Ry Harris-Foulkes estimate = -122.79770656 Ry estimated scf accuracy < 0.00004434 Ry iteration # 7 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 9.24E-08, avg # of iterations = 3.0 total cpu time spent up to now is 430.3 secs total energy = -122.79770176 Ry Harris-Foulkes estimate = -122.79769939 Ry estimated scf accuracy < 0.00000512 Ry iteration # 8 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.07E-08, avg # of iterations = 2.0 total cpu time spent up to now is 437.2 secs total energy = -122.79770431 Ry Harris-Foulkes estimate = -122.79770204 Ry estimated scf accuracy < 0.00000568 Ry iteration # 9 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.07E-08, avg # of iterations = 3.0 total cpu time spent up to now is 447.1 secs total energy = -122.79770480 Ry Harris-Foulkes estimate = -122.79770543 Ry estimated scf accuracy < 0.00000478 Ry iteration # 10 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 9.96E-09, avg # of iterations = 2.0 total cpu time spent up to now is 454.0 secs total energy = -122.79770439 Ry Harris-Foulkes estimate = -122.79770500 Ry estimated scf accuracy < 0.00000165 Ry iteration # 11 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 3.44E-09, avg # of iterations = 4.0 total cpu time spent up to now is 463.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18087 PWs) bands (ev): -18.2176 -16.8361 -15.5961 -14.8243 -14.2082 -11.9078 -11.5822 -11.2689 -9.2309 -9.0093 -8.7907 -7.4123 -7.4044 -6.7115 -6.6949 -6.3256 -6.1037 -5.4734 -4.7662 -4.6991 -4.5203 -3.7186 -2.6518 -1.9566 k = 0.0001-0.0016 0.2881 ( 18077 PWs) bands (ev): -18.2147 -16.8466 -15.5967 -14.8035 -14.2084 -11.9442 -11.5744 -11.2670 -9.2600 -9.0269 -8.7121 -7.4076 -7.3820 -6.7394 -6.7097 -6.2959 -6.1208 -5.5158 -4.7717 -4.6473 -4.5254 -3.7027 -2.6756 -1.9879 k =-0.0003 0.0032-0.5763 ( 18062 PWs) bands (ev): -18.2119 -16.8569 -15.5972 -14.7825 -14.2085 -11.9806 -11.5659 -11.2652 -9.2818 -9.0472 -8.6369 -7.4094 -7.3444 -6.7949 -6.7104 -6.2633 -6.1368 -5.5516 -4.7963 -4.5909 -4.5251 -3.6815 -2.7044 -2.0174 k = 0.0016 0.3270-0.0018 ( 18077 PWs) bands (ev): -18.2087 -16.8322 -15.6257 -14.8229 -14.2205 -11.9120 -11.5859 -11.2130 -9.2038 -8.9940 -8.7775 -7.4688 -7.3968 -6.7317 -6.7037 -6.3422 -6.1623 -5.5002 -4.7476 -4.6564 -4.5453 -3.6235 -2.6467 -1.9048 k = 0.0017 0.3255 0.2864 ( 18068 PWs) bands (ev): -18.2060 -16.8422 -15.6261 -14.8036 -14.2214 -11.9441 -11.5751 -11.2110 -9.2248 -9.0247 -8.7127 -7.4711 -7.3759 -6.7419 -6.7278 -6.2839 -6.1783 -5.5241 -4.7820 -4.6102 -4.5490 -3.6073 -2.6768 -1.9369 k = 0.0013 0.3302-0.5780 ( 18062 PWs) bands (ev): -18.2032 -16.8525 -15.6265 -14.7830 -14.2215 -11.9796 -11.5672 -11.2107 -9.2476 -9.0469 -8.6345 -7.4646 -7.3390 -6.7927 -6.7349 -6.2543 -6.1960 -5.5529 -4.8069 -4.5950 -4.5138 -3.5898 -2.7103 -1.9613 k =-0.0031-0.6541 0.0035 ( 18036 PWs) bands (ev): -18.1996 -16.8283 -15.6546 -14.8216 -14.2328 -11.9173 -11.5880 -11.1556 -9.1764 -8.9794 -8.7635 -7.5362 -7.3846 -6.7493 -6.7134 -6.3645 -6.1900 -5.5254 -4.7385 -4.6683 -4.5455 -3.5015 -2.6451 -1.8576 k =-0.0030-0.6557 0.2917 ( 18048 PWs) bands (ev): -18.1971 -16.8382 -15.6550 -14.8026 -14.2337 -11.9476 -11.5791 -11.1550 -9.1974 -9.0105 -8.6982 -7.5290 -7.3654 -6.7644 -6.7342 -6.3133 -6.2064 -5.5419 -4.7667 -4.6613 -4.5234 -3.4865 -2.6794 -1.8850 k =-0.0034-0.6509-0.5727 ( 18040 PWs) bands (ev): -18.1944 -16.8480 -15.6552 -14.7838 -14.2342 -11.9792 -11.5680 -11.1545 -9.2126 -9.0481 -8.6303 -7.5222 -7.3410 -6.7898 -6.7597 -6.2693 -6.2039 -5.5529 -4.8178 -4.6654 -4.4747 -3.4690 -2.7181 -1.9111 k = 0.2542 0.0002 0.1887 ( 18051 PWs) bands (ev): -18.2167 -16.8373 -15.5973 -14.8241 -14.2059 -11.9064 -11.5828 -11.2682 -9.2345 -9.0104 -8.7892 -7.4140 -7.4052 -6.7076 -6.6950 -6.3323 -6.1125 -5.4727 -4.7637 -4.6803 -4.5130 -3.7010 -2.6499 -1.9917 k = 0.2544-0.0014 0.4768 ( 18062 PWs) bands (ev): -18.2139 -16.8478 -15.5979 -14.8032 -14.2062 -11.9428 -11.5751 -11.2664 -9.2629 -9.0282 -8.7109 -7.4103 -7.3823 -6.7398 -6.7062 -6.3024 -6.1298 -5.5151 -4.7717 -4.6286 -4.5179 -3.6815 -2.6770 -2.0227 k = 0.2540 0.0033-0.3876 ( 18095 PWs) bands (ev): -18.2126 -16.8557 -15.5962 -14.7827 -14.2106 -11.9821 -11.5651 -11.2659 -9.2794 -9.0464 -8.6385 -7.4078 -7.3453 -6.7949 -6.7130 -6.2602 -6.1290 -5.5512 -4.7972 -4.6070 -4.5288 -3.7012 -2.7014 -1.9863 k = 0.2541 0.0018-0.0994 ( 18077 PWs) bands (ev): -18.2155 -16.8453 -15.5956 -14.8036 -14.2105 -11.9454 -11.5737 -11.2675 -9.2570 -9.0258 -8.7139 -7.4047 -7.3837 -6.7385 -6.7132 -6.2920 -6.1131 -5.5154 -4.7720 -4.6665 -4.5282 -3.7179 -2.6759 -1.9556 k = 0.2558 0.3272 0.1869 ( 18058 PWs) bands (ev): -18.2080 -16.8335 -15.6268 -14.8227 -14.2183 -11.9106 -11.5864 -11.2120 -9.2074 -8.9952 -8.7755 -7.4718 -7.3957 -6.7288 -6.7044 -6.3456 -6.1743 -5.4994 -4.7465 -4.6300 -4.5444 -3.6044 -2.6462 -1.9413 k = 0.2559 0.3257 0.4751 ( 18058 PWs) bands (ev): -18.2052 -16.8434 -15.6271 -14.8035 -14.2193 -11.9426 -11.5759 -11.2120 -9.2264 -9.0263 -8.7114 -7.4657 -7.3767 -6.7411 -6.7286 -6.2868 -6.1913 -5.5202 -4.7819 -4.5893 -4.5517 -3.5881 -2.6805 -1.9674 k = 0.2555 0.3304-0.3893 ( 18053 PWs) bands (ev): -18.2039 -16.8512 -15.6254 -14.7831 -14.2235 -11.9810 -11.5663 -11.2113 -9.2448 -9.0457 -8.6360 -7.4619 -7.3407 -6.7924 -6.7363 -6.2571 -6.1825 -5.5526 -4.8073 -4.6019 -4.5272 -3.6093 -2.7055 -1.9292 k = 0.2557 0.3288-0.1012 ( 18061 PWs) bands (ev): -18.2066 -16.8413 -15.6252 -14.8024 -14.2227 -11.9484 -11.5784 -11.2110 -9.2308 -9.0108 -8.7007 -7.4676 -7.3661 -6.7530 -6.7265 -6.3171 -6.1706 -5.5360 -4.7567 -4.6341 -4.5386 -3.6231 -2.6736 -1.9029 k = 0.2511-0.6539 0.1922 ( 18056 PWs) bands (ev): -18.1990 -16.8297 -15.6556 -14.8216 -14.2310 -11.9158 -11.5888 -11.1568 -9.1783 -8.9810 -8.7622 -7.5302 -7.3844 -6.7524 -6.7143 -6.3644 -6.2056 -5.5220 -4.7362 -4.6504 -4.5476 -3.4851 -2.6463 -1.8876 k = 0.2512-0.6555 0.4804 ( 18012 PWs) bands (ev): -18.1963 -16.8395 -15.6558 -14.8026 -14.2316 -11.9460 -11.5797 -11.1558 -9.1985 -9.0119 -8.6972 -7.5231 -7.3650 -6.7657 -6.7363 -6.3103 -6.2236 -5.5383 -4.7663 -4.6539 -4.5121 -3.4673 -2.6842 -1.9139 k = 0.2508-0.6507-0.3840 ( 18072 PWs) bands (ev): -18.1951 -16.8468 -15.6542 -14.7839 -14.2364 -11.9807 -11.5674 -11.1535 -9.2107 -9.0467 -8.6317 -7.5270 -7.3424 -6.7894 -6.7588 -6.2736 -6.1882 -5.5562 -4.8185 -4.6672 -4.4875 -3.4871 -2.7119 -1.8815 k = 0.2510-0.6523-0.0959 ( 18058 PWs) bands (ev): -18.1977 -16.8370 -15.6540 -14.8027 -14.2358 -11.9491 -11.5784 -11.1540 -9.1947 -9.0092 -8.7001 -7.5338 -7.3667 -6.7626 -6.7346 -6.3167 -6.1906 -5.5450 -4.7666 -4.6727 -4.5270 -3.5021 -2.6766 -1.8542 k =-0.5085-0.0004-0.3774 ( 17996 PWs) bands (ev): -18.2159 -16.8385 -15.5985 -14.8239 -14.2038 -11.9049 -11.5834 -11.2675 -9.2379 -9.0117 -8.7873 -7.4109 -7.4108 -6.7027 -6.6956 -6.3402 -6.1199 -5.4717 -4.7620 -4.6622 -4.5046 -3.6806 -2.6496 -2.0272 k =-0.5083-0.0020-0.0893 ( 18033 PWs) bands (ev): -18.2146 -16.8464 -15.5967 -14.8034 -14.2082 -11.9441 -11.5744 -11.2665 -9.2600 -9.0270 -8.7125 -7.4081 -7.3827 -6.7389 -6.7094 -6.2970 -6.1230 -5.5146 -4.7712 -4.6460 -4.5208 -3.6993 -2.6753 -1.9904 k =-0.5087 0.0028-0.9537 ( 18076 PWs) bands (ev): -18.2132 -16.8544 -15.5950 -14.7828 -14.2127 -11.9834 -11.5643 -11.2663 -9.2768 -9.0452 -8.6400 -7.4053 -7.3465 -6.7941 -6.7154 -6.2580 -6.1189 -5.5508 -4.7983 -4.6243 -4.5320 -3.7164 -2.7005 -1.9539 k =-0.5069 0.3267-0.3792 ( 18056 PWs) bands (ev): -18.2072 -16.8347 -15.6279 -14.8227 -14.2164 -11.9090 -11.5872 -11.2135 -9.2091 -8.9968 -8.7742 -7.4659 -7.3965 -6.7303 -6.7052 -6.3501 -6.1852 -5.4960 -4.7458 -4.6030 -4.5545 -3.5873 -2.6486 -1.9701 k =-0.5068 0.3251-0.0910 ( 18039 PWs) bands (ev): -18.2059 -16.8421 -15.6259 -14.8036 -14.2213 -11.9438 -11.5752 -11.2128 -9.2228 -9.0251 -8.7133 -7.4621 -7.3786 -6.7402 -6.7324 -6.2840 -6.1822 -5.5204 -4.7815 -4.6064 -4.5567 -3.6078 -2.6771 -1.9323 k =-0.5072 0.3298-0.9555 ( 18070 PWs) bands (ev): -18.2046 -16.8500 -15.6244 -14.7833 -14.2256 -11.9826 -11.5656 -11.2101 -9.2430 -9.0442 -8.6376 -7.4666 -7.3408 -6.7922 -6.7377 -6.2606 -6.1661 -5.5552 -4.8088 -4.6122 -4.5298 -3.6242 -2.7029 -1.8995 k =-0.5116-0.6545-0.3739 ( 18056 PWs) bands (ev): -18.1983 -16.8310 -15.6566 -14.8216 -14.2290 -11.9144 -11.5892 -11.1579 -9.1799 -8.9825 -8.7608 -7.5245 -7.3840 -6.7548 -6.7153 -6.3652 -6.2198 -5.5183 -4.7345 -4.6385 -4.5431 -3.4663 -2.6505 -1.9173 k =-0.5115-0.6561-0.0857 ( 18038 PWs) bands (ev): -18.1970 -16.8383 -15.6549 -14.8027 -14.2337 -11.9476 -11.5791 -11.1550 -9.1961 -9.0106 -8.6991 -7.5278 -7.3663 -6.7643 -6.7365 -6.3132 -6.2089 -5.5419 -4.7662 -4.6597 -4.5210 -3.4855 -2.6790 -1.8837 k =-0.5119-0.6513-0.9502 ( 18044 PWs) bands (ev): -18.1958 -16.8455 -15.6532 -14.7839 -14.2385 -11.9822 -11.5664 -11.1526 -9.2081 -9.0452 -8.6330 -7.5317 -7.3433 -6.7892 -6.7573 -6.2780 -6.1716 -5.5586 -4.8200 -4.6721 -4.4968 -3.5022 -2.7076 -1.8504 k = 0.0014 0.3286-0.2899 ( 18068 PWs) bands (ev): -18.2059 -16.8426 -15.6261 -14.8023 -14.2207 -11.9469 -11.5791 -11.2124 -9.2323 -9.0121 -8.6988 -7.4620 -7.3662 -6.7545 -6.7258 -6.3167 -6.1834 -5.5333 -4.7569 -4.6139 -4.5458 -3.6101 -2.6755 -1.9305 k =-0.2527 0.3269-0.1905 ( 18058 PWs) bands (ev): -18.2079 -16.8334 -15.6266 -14.8227 -14.2185 -11.9104 -11.5866 -11.2144 -9.2053 -8.9956 -8.7760 -7.4624 -7.3976 -6.7331 -6.7039 -6.3451 -6.1750 -5.4968 -4.7467 -4.6293 -4.5553 -3.6084 -2.6465 -1.9334 k =-0.2528 0.3284-0.4786 ( 18058 PWs) bands (ev): -18.2052 -16.8439 -15.6273 -14.8022 -14.2186 -11.9455 -11.5798 -11.2119 -9.2351 -9.0134 -8.6976 -7.4645 -7.3653 -6.7540 -6.7263 -6.3176 -6.1961 -5.5332 -4.7570 -4.5927 -4.5401 -3.5894 -2.6783 -1.9640 k =-0.2524 0.3237 0.3858 ( 18053 PWs) bands (ev): -18.2039 -16.8512 -15.6254 -14.7831 -14.2235 -11.9812 -11.5662 -11.2095 -9.2456 -9.0453 -8.6361 -7.4691 -7.3390 -6.7924 -6.7364 -6.2569 -6.1804 -5.5558 -4.8073 -4.5996 -4.5211 -3.6079 -2.7051 -1.9321 k =-0.2525 0.3253 0.0977 ( 18061 PWs) bands (ev): -18.2066 -16.8408 -15.6249 -14.8037 -14.2235 -11.9454 -11.5746 -11.2117 -9.2207 -9.0235 -8.7145 -7.4674 -7.3776 -6.7413 -6.7312 -6.2832 -6.1667 -5.5240 -4.7824 -4.6317 -4.5503 -3.6247 -2.6760 -1.9016 k = 0.5099 0.3290 0.0875 ( 18039 PWs) bands (ev): -18.2058 -16.8425 -15.6262 -14.8023 -14.2206 -11.9470 -11.5790 -11.2101 -9.2333 -9.0118 -8.6994 -7.4698 -7.3651 -6.7524 -6.7268 -6.3168 -6.1845 -5.5358 -4.7562 -4.6085 -4.5363 -3.6056 -2.6745 -1.9370 highest occupied level (ev): -1.8504 ! total energy = -122.79770500 Ry Harris-Foulkes estimate = -122.79770486 Ry estimated scf accuracy < 0.00000005 Ry The total energy is the sum of the following terms: one-electron contribution = -226.96390051 Ry hartree contribution = 124.03833234 Ry xc contribution = -40.05981488 Ry ewald contribution = 20.18767805 Ry convergence has been achieved in 11 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00051584 0.00239594 0.00201871 atom 2 type 1 force = -0.00008755 0.00491513 0.00852463 atom 3 type 1 force = 0.00216230 0.00307275 -0.00037389 atom 4 type 1 force = 0.00346985 0.00466453 -0.00045416 atom 5 type 1 force = -0.00405038 -0.00322384 0.00485836 atom 6 type 2 force = -0.00085234 0.00021304 0.00390310 atom 7 type 2 force = 0.00138235 0.00324233 0.00223203 atom 8 type 2 force = 0.00130228 0.00271792 0.00166162 atom 9 type 2 force = -0.00262120 -0.00347472 0.00221191 atom 10 type 1 force = -0.00051584 -0.00239594 -0.00201871 atom 11 type 1 force = 0.00008755 -0.00491513 -0.00852463 atom 12 type 1 force = -0.00216230 -0.00307275 0.00037389 atom 13 type 1 force = -0.00346985 -0.00466453 0.00045416 atom 14 type 1 force = 0.00405038 0.00322384 -0.00485836 atom 15 type 2 force = 0.00085234 -0.00021304 -0.00390310 atom 16 type 2 force = -0.00138235 -0.00324233 -0.00223203 atom 17 type 2 force = -0.00130228 -0.00271792 -0.00166162 atom 18 type 2 force = 0.00262120 0.00347472 -0.00221191 Total force = 0.023438 Total SCF correction = 0.000609 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -7.56 -0.00008390 0.00003491 -0.00002932 -12.34 5.14 -4.31 0.00003491 -0.00004142 0.00000554 5.14 -6.09 0.82 -0.00002932 0.00000554 -0.00002893 -4.31 0.82 -4.26 number of scf cycles = 5 number of bfgs steps = 4 enthalpy old = -122.7961896103 Ry enthalpy new = -122.7977049989 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0435101425 bohr new conv_thr = 0.0000001515 Ry new unit-cell volume = 2196.37245 a.u.^3 ( 325.46881 Ang^3 ) CELL_PARAMETERS (alat= 15.02417331) 0.979434973 -0.003666843 -0.001679397 -0.002857503 0.762564386 0.004965823 -0.642521533 0.007963038 0.868275823 ATOMIC_POSITIONS (crystal) C 0.119473921 0.001222514 0.346470726 C 0.146350369 0.145583059 0.237343245 C 0.058990441 0.099862043 0.042126236 C 0.084116715 0.245380186 -0.073425834 C 0.003087014 -0.196001386 0.263037212 H 0.188031149 0.038066094 0.496509251 H 0.235543664 0.297669356 0.300419067 H 0.172819061 0.397290957 -0.009896899 H -0.016916439 -0.308669638 0.350362069 C -0.119473921 -0.001222514 -0.346470726 C -0.146350369 -0.145583059 -0.237343245 C -0.058990441 -0.099862043 -0.042126236 C -0.084116715 -0.245380186 0.073425834 C -0.003087014 0.196001386 -0.263037212 H -0.188031149 -0.038066094 -0.496509251 H -0.235543664 -0.297669356 -0.300419067 H -0.172819061 -0.397290957 0.009896899 H 0.016916439 0.308669638 -0.350362069 Writing output data file oxalic.save Check: negative starting charge= -0.000106 NEW-OLD atomic charge density approx. for the potential negative rho (up, down): 2.724E-05 0.000E+00 extrapolated charge 47.64362, renormalised to 48.00000 total cpu time spent up to now is 465.6 secs per-process dynamical memory: 32.4 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 6.9 negative rho (up, down): 1.121E-06 0.000E+00 total cpu time spent up to now is 483.2 secs total energy = -122.78575493 Ry Harris-Foulkes estimate = -124.24082153 Ry estimated scf accuracy < 0.00940674 Ry iteration # 2 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.96E-05, avg # of iterations = 4.0 negative rho (up, down): 3.365E-08 0.000E+00 total cpu time spent up to now is 496.4 secs total energy = -122.79889268 Ry Harris-Foulkes estimate = -122.80240166 Ry estimated scf accuracy < 0.01388408 Ry iteration # 3 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.96E-05, avg # of iterations = 2.0 total cpu time spent up to now is 503.5 secs total energy = -122.79891404 Ry Harris-Foulkes estimate = -122.79952367 Ry estimated scf accuracy < 0.00418284 Ry iteration # 4 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 8.71E-06, avg # of iterations = 1.3 total cpu time spent up to now is 510.1 secs total energy = -122.79914465 Ry Harris-Foulkes estimate = -122.79913206 Ry estimated scf accuracy < 0.00151117 Ry iteration # 5 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 3.15E-06, avg # of iterations = 4.0 total cpu time spent up to now is 519.1 secs total energy = -122.79943343 Ry Harris-Foulkes estimate = -122.79941137 Ry estimated scf accuracy < 0.00015544 Ry iteration # 6 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 3.24E-07, avg # of iterations = 2.0 total cpu time spent up to now is 526.4 secs total energy = -122.79946157 Ry Harris-Foulkes estimate = -122.79944563 Ry estimated scf accuracy < 0.00020904 Ry iteration # 7 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 3.24E-07, avg # of iterations = 1.2 total cpu time spent up to now is 533.0 secs total energy = -122.79959307 Ry Harris-Foulkes estimate = -122.79946412 Ry estimated scf accuracy < 0.00018907 Ry iteration # 8 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 3.24E-07, avg # of iterations = 3.9 total cpu time spent up to now is 543.7 secs total energy = -122.79962755 Ry Harris-Foulkes estimate = -122.79965039 Ry estimated scf accuracy < 0.00005842 Ry iteration # 9 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.22E-07, avg # of iterations = 3.8 total cpu time spent up to now is 553.0 secs total energy = -122.79964605 Ry Harris-Foulkes estimate = -122.79964126 Ry estimated scf accuracy < 0.00000610 Ry iteration # 10 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.27E-08, avg # of iterations = 3.3 total cpu time spent up to now is 562.1 secs total energy = -122.79964035 Ry Harris-Foulkes estimate = -122.79964711 Ry estimated scf accuracy < 0.00001738 Ry iteration # 11 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.27E-08, avg # of iterations = 3.0 total cpu time spent up to now is 571.4 secs total energy = -122.79964288 Ry Harris-Foulkes estimate = -122.79964255 Ry estimated scf accuracy < 0.00000204 Ry iteration # 12 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 4.25E-09, avg # of iterations = 3.0 total cpu time spent up to now is 579.5 secs total energy = -122.79964321 Ry Harris-Foulkes estimate = -122.79964316 Ry estimated scf accuracy < 0.00000018 Ry iteration # 13 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 3.74E-10, avg # of iterations = 4.0 total cpu time spent up to now is 590.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18087 PWs) bands (ev): -18.1831 -16.7996 -15.5646 -14.7926 -14.1755 -11.8745 -11.5520 -11.2379 -9.1943 -8.9808 -8.7614 -7.3823 -7.3734 -6.6780 -6.6663 -6.3009 -6.0706 -5.4399 -4.7483 -4.6668 -4.4916 -3.6943 -2.6227 -1.9340 k = 0.0005-0.0019 0.2883 ( 18077 PWs) bands (ev): -18.1801 -16.8105 -15.5653 -14.7708 -14.1759 -11.9116 -11.5444 -11.2359 -9.2243 -8.9981 -8.6811 -7.3768 -7.3512 -6.7111 -6.6765 -6.2708 -6.0884 -5.4835 -4.7513 -4.6179 -4.4947 -3.6782 -2.6472 -1.9658 k =-0.0010 0.0038-0.5766 ( 18062 PWs) bands (ev): -18.1772 -16.8212 -15.5658 -14.7490 -14.1761 -11.9488 -11.5359 -11.2341 -9.2466 -9.0186 -8.6042 -7.3787 -7.3124 -6.7689 -6.6767 -6.2372 -6.1050 -5.5204 -4.7758 -4.5627 -4.4922 -3.6563 -2.6770 -1.9956 k = 0.0012 0.3279-0.0021 ( 18077 PWs) bands (ev): -18.1738 -16.7954 -15.5954 -14.7907 -14.1887 -11.8793 -11.5554 -11.1800 -9.1658 -8.9653 -8.7477 -7.4394 -7.3650 -6.7004 -6.6754 -6.3173 -6.1310 -5.4678 -4.7267 -4.6255 -4.5170 -3.5978 -2.6183 -1.8798 k = 0.0017 0.3260 0.2862 ( 18068 PWs) bands (ev): -18.1711 -16.8058 -15.5959 -14.7706 -14.1898 -11.9118 -11.5450 -11.1780 -9.1874 -8.9957 -8.6820 -7.4418 -7.3435 -6.7120 -6.6989 -6.2588 -6.1474 -5.4917 -4.7600 -4.5791 -4.5210 -3.5812 -2.6492 -1.9125 k = 0.0002 0.3316-0.5787 ( 18062 PWs) bands (ev): -18.1682 -16.8165 -15.5962 -14.7491 -14.1901 -11.9479 -11.5372 -11.1776 -9.2108 -9.0183 -8.6017 -7.4351 -7.3052 -6.7668 -6.7039 -6.2286 -6.1657 -5.5213 -4.7863 -4.5636 -4.4838 -3.5633 -2.6839 -1.9371 k =-0.0024-0.6557 0.0042 ( 18036 PWs) bands (ev): -18.1644 -16.7913 -15.6255 -14.7891 -14.2019 -11.8854 -11.5571 -11.1205 -9.1371 -8.9505 -8.7331 -7.5094 -7.3505 -6.7203 -6.6854 -6.3397 -6.1588 -5.4942 -4.7152 -4.6417 -4.5164 -3.4730 -2.6172 -1.8306 k =-0.0020-0.6576 0.2925 ( 18048 PWs) bands (ev): -18.1618 -16.8016 -15.6259 -14.7692 -14.2031 -11.9158 -11.5488 -11.1199 -9.1588 -8.9813 -8.6670 -7.5020 -7.3305 -6.7360 -6.7065 -6.2886 -6.1757 -5.5105 -4.7448 -4.6327 -4.4942 -3.4577 -2.6526 -1.8585 k =-0.0034-0.6520-0.5724 ( 18040 PWs) bands (ev): -18.1590 -16.8118 -15.6261 -14.7495 -14.2039 -11.9478 -11.5381 -11.1194 -9.1741 -9.0196 -8.5975 -7.4950 -7.3050 -6.7638 -6.7318 -6.2431 -6.1742 -5.5210 -4.7971 -4.6361 -4.4446 -3.4397 -2.6926 -1.8849 k = 0.2556-0.0003 0.1891 ( 18051 PWs) bands (ev): -18.1822 -16.8008 -15.5659 -14.7923 -14.1731 -11.8731 -11.5526 -11.2371 -9.1980 -8.9820 -8.7598 -7.3839 -7.3743 -6.6743 -6.6662 -6.3079 -6.0797 -5.4392 -4.7453 -4.6478 -4.4837 -3.6763 -2.6211 -1.9699 k = 0.2561-0.0021 0.4774 ( 18062 PWs) bands (ev): -18.1793 -16.8118 -15.5665 -14.7705 -14.1736 -11.9101 -11.5451 -11.2353 -9.2273 -8.9995 -8.6799 -7.3795 -7.3514 -6.7118 -6.6728 -6.2775 -6.0977 -5.4828 -4.7512 -4.5988 -4.4865 -3.6564 -2.6491 -2.0013 k = 0.2546 0.0035-0.3875 ( 18095 PWs) bands (ev): -18.1780 -16.8199 -15.5648 -14.7492 -14.1783 -11.9503 -11.5351 -11.2348 -9.2441 -9.0177 -8.6058 -7.3771 -7.3134 -6.7688 -6.6792 -6.2341 -6.0969 -5.5198 -4.7765 -4.5792 -4.4966 -3.6765 -2.6734 -1.9640 k = 0.2551 0.0016-0.0992 ( 18077 PWs) bands (ev): -18.1809 -16.8090 -15.5641 -14.7710 -14.1780 -11.9129 -11.5437 -11.2363 -9.2212 -8.9969 -8.6830 -7.3738 -7.3531 -6.7104 -6.6799 -6.2667 -6.0805 -5.4830 -4.7513 -4.6378 -4.4980 -3.6935 -2.6472 -1.9328 k = 0.2568 0.3276 0.1870 ( 18058 PWs) bands (ev): -18.1731 -16.7968 -15.5966 -14.7905 -14.1864 -11.8779 -11.5559 -11.1790 -9.1696 -8.9666 -8.7456 -7.4424 -7.3638 -6.6975 -6.6761 -6.3210 -6.1435 -5.4670 -4.7254 -4.5980 -4.5161 -3.5782 -2.6182 -1.9171 k = 0.2573 0.3257 0.4753 ( 18058 PWs) bands (ev): -18.1703 -16.8071 -15.5969 -14.7704 -14.1876 -11.9102 -11.5459 -11.1790 -9.1891 -8.9975 -8.6806 -7.4363 -7.3442 -6.7116 -6.6995 -6.2619 -6.1610 -5.4877 -4.7600 -4.5581 -4.5228 -3.5615 -2.6535 -1.9435 k = 0.2558 0.3313-0.3896 ( 18053 PWs) bands (ev): -18.1689 -16.8151 -15.5952 -14.7492 -14.1922 -11.9494 -11.5364 -11.1782 -9.2079 -9.0170 -8.6033 -7.4326 -7.3072 -6.7665 -6.7053 -6.2315 -6.1516 -5.5209 -4.7865 -4.5705 -4.4983 -3.5833 -2.6783 -1.9044 k = 0.2563 0.3295-0.1013 ( 18061 PWs) bands (ev): -18.1717 -16.8049 -15.5949 -14.7694 -14.1911 -11.9163 -11.5482 -11.1779 -9.1938 -8.9816 -8.6694 -7.4383 -7.3335 -6.7243 -6.6963 -6.2921 -6.1396 -5.5046 -4.7355 -4.6043 -4.5089 -3.5973 -2.6455 -1.8778 k = 0.2531-0.6560 0.1933 ( 18056 PWs) bands (ev): -18.1638 -16.7928 -15.6266 -14.7890 -14.2000 -11.8839 -11.5579 -11.1217 -9.1390 -8.9522 -8.7318 -7.5031 -7.3502 -6.7236 -6.6864 -6.3396 -6.1751 -5.4906 -4.7132 -4.6236 -4.5174 -3.4562 -2.6190 -1.8611 k = 0.2536-0.6579 0.4816 ( 18012 PWs) bands (ev): -18.1610 -16.8030 -15.6267 -14.7691 -14.2009 -11.9142 -11.5494 -11.1208 -9.1599 -8.9828 -8.6658 -7.4958 -7.3300 -6.7374 -6.7088 -6.2854 -6.1936 -5.5067 -4.7445 -4.6255 -4.4815 -3.4380 -2.6582 -1.8878 k = 0.2522-0.6522-0.3833 ( 18072 PWs) bands (ev): -18.1598 -16.8105 -15.6251 -14.7497 -14.2061 -11.9493 -11.5374 -11.1184 -9.1722 -9.0181 -8.5989 -7.4999 -7.3065 -6.7634 -6.7307 -6.2479 -6.1576 -5.5244 -4.7978 -4.6376 -4.4586 -3.4583 -2.6856 -1.8548 k = 0.2526-0.6541-0.0950 ( 18058 PWs) bands (ev): -18.1625 -16.8003 -15.6248 -14.7694 -14.2052 -11.9174 -11.5481 -11.1189 -9.1560 -8.9799 -8.6689 -7.5070 -7.3319 -6.7340 -6.7069 -6.2921 -6.1593 -5.5138 -4.7445 -4.6442 -4.4987 -3.4735 -2.6492 -1.8271 k =-0.5111 0.0005-0.3783 ( 17996 PWs) bands (ev): -18.1814 -16.8021 -15.5671 -14.7920 -14.1709 -11.8714 -11.5532 -11.2365 -9.2015 -8.9834 -8.7579 -7.3806 -7.3800 -6.6690 -6.6671 -6.3163 -6.0872 -5.4382 -4.7433 -4.6297 -4.4745 -3.6555 -2.6213 -2.0062 k =-0.5107-0.0013-0.0899 ( 18033 PWs) bands (ev): -18.1800 -16.8103 -15.5653 -14.7708 -14.1757 -11.9115 -11.5444 -11.2353 -9.2243 -8.9983 -8.6816 -7.3775 -7.3520 -6.7110 -6.6759 -6.2719 -6.0907 -5.4822 -4.7506 -4.6167 -4.4900 -3.6745 -2.6468 -1.9684 k =-0.5121 0.0043-0.9549 ( 18076 PWs) bands (ev): -18.1786 -16.8184 -15.5635 -14.7494 -14.1805 -11.9518 -11.5343 -11.2352 -9.2414 -9.0164 -8.6074 -7.3746 -7.3148 -6.7680 -6.6817 -6.2319 -6.0864 -5.5194 -4.7773 -4.5972 -4.5003 -3.6919 -2.6721 -1.9310 k =-0.5099 0.3284-0.3804 ( 18056 PWs) bands (ev): -18.1723 -16.7981 -15.5977 -14.7904 -14.1844 -11.8763 -11.5568 -11.1805 -9.1713 -8.9683 -8.7442 -7.4363 -7.3645 -6.6991 -6.6770 -6.3257 -6.1547 -5.4634 -4.7248 -4.5699 -4.5263 -3.5607 -2.6211 -1.9465 k =-0.5094 0.3265-0.0920 ( 18039 PWs) bands (ev): -18.1710 -16.8057 -15.5957 -14.7706 -14.1898 -11.9115 -11.5452 -11.1797 -9.1852 -8.9961 -8.6827 -7.4326 -7.3463 -6.7100 -6.7039 -6.2590 -6.1515 -5.4878 -4.7595 -4.5754 -4.5287 -3.5817 -2.6494 -1.9078 k =-0.5109 0.3322-0.9570 ( 18070 PWs) bands (ev): -18.1696 -16.8138 -15.5940 -14.7495 -14.1944 -11.9511 -11.5356 -11.1770 -9.2060 -9.0154 -8.6050 -7.4374 -7.3072 -6.7662 -6.7066 -6.2352 -6.1346 -5.5237 -4.7879 -4.5813 -4.5014 -3.5984 -2.6752 -1.8743 k =-0.5136-0.6552-0.3740 ( 18056 PWs) bands (ev): -18.1630 -16.7942 -15.6275 -14.7889 -14.1980 -11.8824 -11.5583 -11.1230 -9.1407 -8.9538 -8.7303 -7.4972 -7.3497 -6.7263 -6.6874 -6.3405 -6.1897 -5.4868 -4.7117 -4.6121 -4.5112 -3.4369 -2.6239 -1.8913 k =-0.5131-0.6570-0.0857 ( 18038 PWs) bands (ev): -18.1617 -16.8017 -15.6258 -14.7694 -14.2031 -11.9159 -11.5489 -11.1199 -9.1574 -8.9814 -8.6679 -7.5008 -7.3315 -6.7358 -6.7090 -6.2884 -6.1784 -5.5105 -4.7442 -4.6310 -4.4917 -3.4566 -2.6521 -1.8571 k =-0.5146-0.6514-0.9507 ( 18044 PWs) bands (ev): -18.1604 -16.8091 -15.6240 -14.7497 -14.2083 -11.9509 -11.5364 -11.1174 -9.1695 -9.0164 -8.6002 -7.5048 -7.3075 -6.7631 -6.7291 -6.2527 -6.1402 -5.5270 -4.7992 -4.6424 -4.4689 -3.4736 -2.6807 -1.8232 k = 0.0007 0.3297-0.2904 ( 18068 PWs) bands (ev): -18.1710 -16.8063 -15.5959 -14.7693 -14.1891 -11.9148 -11.5490 -11.1794 -9.1954 -8.9831 -8.6673 -7.4325 -7.3335 -6.7258 -6.6957 -6.2917 -6.1529 -5.5017 -4.7361 -4.5832 -4.5160 -3.5841 -2.6479 -1.9059 k =-0.2543 0.3281-0.1912 ( 18058 PWs) bands (ev): -18.1730 -16.7967 -15.5964 -14.7905 -14.1866 -11.8777 -11.5561 -11.1814 -9.1674 -8.9670 -8.7461 -7.4328 -7.3658 -6.7021 -6.6757 -6.3205 -6.1442 -5.4643 -4.7258 -4.5973 -4.5272 -3.5824 -2.6185 -1.9090 k =-0.2548 0.3300-0.4795 ( 18058 PWs) bands (ev): -18.1702 -16.8076 -15.5971 -14.7691 -14.1869 -11.9134 -11.5497 -11.1789 -9.1982 -8.9845 -8.6661 -7.4350 -7.3325 -6.7255 -6.6962 -6.2926 -6.1660 -5.5016 -4.7362 -4.5613 -4.5097 -3.5629 -2.6514 -1.9400 k =-0.2534 0.3244 0.3854 ( 18053 PWs) bands (ev): -18.1689 -16.8151 -15.5952 -14.7492 -14.1922 -11.9496 -11.5362 -11.1764 -9.2087 -9.0166 -8.6035 -7.4398 -7.3052 -6.7664 -6.7054 -6.2313 -6.1495 -5.5243 -4.7865 -4.5681 -4.4922 -3.5818 -2.6780 -1.9076 k =-0.2539 0.3263 0.0971 ( 18061 PWs) bands (ev): -18.1717 -16.8044 -15.5946 -14.7707 -14.1920 -11.9132 -11.5445 -11.1786 -9.1832 -8.9944 -8.6839 -7.4381 -7.3454 -6.7108 -6.7028 -6.2582 -6.1354 -5.4916 -4.7604 -4.6016 -4.5224 -3.5989 -2.6479 -1.8765 k = 0.5119 0.3292 0.0878 ( 18039 PWs) bands (ev): -18.1709 -16.8062 -15.5960 -14.7693 -14.1890 -11.9149 -11.5489 -11.1770 -9.1964 -8.9827 -8.6680 -7.4405 -7.3324 -6.7239 -6.6966 -6.2918 -6.1541 -5.5043 -4.7351 -4.5774 -4.5065 -3.5793 -2.6469 -1.9127 highest occupied level (ev): -1.8232 ! total energy = -122.79964328 Ry Harris-Foulkes estimate = -122.79964327 Ry estimated scf accuracy < 0.00000002 Ry The total energy is the sum of the following terms: one-electron contribution = -225.07258190 Ry hartree contribution = 123.13668489 Ry xc contribution = -40.04310026 Ry ewald contribution = 19.17935400 Ry convergence has been achieved in 13 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00014151 0.00102030 0.00216767 atom 2 type 1 force = 0.00065234 0.00639163 0.00888000 atom 3 type 1 force = 0.00226862 0.00285613 -0.00109702 atom 4 type 1 force = 0.00375554 0.00430481 -0.00197054 atom 5 type 1 force = -0.00398088 -0.00316160 0.00482041 atom 6 type 2 force = -0.00021440 -0.00082835 0.00043641 atom 7 type 2 force = 0.00085583 0.00093045 0.00016934 atom 8 type 2 force = 0.00174361 0.00249231 0.00035226 atom 9 type 2 force = -0.00252982 -0.00365595 0.00158143 atom 10 type 1 force = -0.00014151 -0.00102030 -0.00216767 atom 11 type 1 force = -0.00065234 -0.00639163 -0.00888000 atom 12 type 1 force = -0.00226862 -0.00285613 0.00109702 atom 13 type 1 force = -0.00375554 -0.00430481 0.00197054 atom 14 type 1 force = 0.00398088 0.00316160 -0.00482041 atom 15 type 2 force = 0.00021440 0.00082835 -0.00043641 atom 16 type 2 force = -0.00085583 -0.00093045 -0.00016934 atom 17 type 2 force = -0.00174361 -0.00249231 -0.00035226 atom 18 type 2 force = 0.00252982 0.00365595 -0.00158143 Total force = 0.022812 Total SCF correction = 0.000234 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -8.84 -0.00007917 0.00003553 -0.00002709 -11.65 5.23 -3.99 0.00003553 -0.00004494 -0.00001057 5.23 -6.61 -1.55 -0.00002709 -0.00001057 -0.00005609 -3.99 -1.55 -8.25 number of scf cycles = 6 number of bfgs steps = 5 enthalpy old = -122.7977049989 Ry enthalpy new = -122.7996432779 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0653619574 bohr new conv_thr = 0.0000001938 Ry new unit-cell volume = 2170.96200 a.u.^3 ( 321.70337 Ang^3 ) CELL_PARAMETERS (alat= 15.02417331) 0.973088004 -0.001909930 -0.003526435 -0.001490263 0.759729347 0.005859057 -0.639972031 0.007819522 0.868276540 ATOMIC_POSITIONS (crystal) C 0.119846133 0.001419407 0.347352678 C 0.146912383 0.146301224 0.237964248 C 0.059167067 0.100038463 0.042245200 C 0.084467379 0.245882205 -0.073411172 C 0.003001066 -0.196318213 0.263409274 H 0.188706948 0.038365274 0.497842359 H 0.236482790 0.298854998 0.301443810 H 0.173453038 0.398112407 -0.009272492 H -0.016934212 -0.309301336 0.351039692 C -0.119846133 -0.001419407 -0.347352678 C -0.146912383 -0.146301224 -0.237964248 C -0.059167067 -0.100038463 -0.042245200 C -0.084467379 -0.245882205 0.073411172 C -0.003001066 0.196318213 -0.263409274 H -0.188706948 -0.038365274 -0.497842359 H -0.236482790 -0.298854998 -0.301443810 H -0.173453038 -0.398112407 0.009272492 H 0.016934212 0.309301336 -0.351039692 Writing output data file oxalic.save NEW-OLD atomic charge density approx. for the potential negative rho (up, down): 2.092E-04 0.000E+00 extrapolated charge 47.43818, renormalised to 48.00000 total cpu time spent up to now is 592.2 secs per-process dynamical memory: 32.4 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 7.0 negative rho (up, down): 3.623E-05 0.000E+00 total cpu time spent up to now is 610.7 secs total energy = -122.77022126 Ry Harris-Foulkes estimate = -125.04558513 Ry estimated scf accuracy < 0.02291508 Ry iteration # 2 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 4.77E-05, avg # of iterations = 4.0 negative rho (up, down): 8.411E-06 0.000E+00 total cpu time spent up to now is 624.0 secs total energy = -122.80114062 Ry Harris-Foulkes estimate = -122.81043094 Ry estimated scf accuracy < 0.03383651 Ry iteration # 3 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 4.77E-05, avg # of iterations = 2.0 negative rho (up, down): 1.023E-06 0.000E+00 total cpu time spent up to now is 631.2 secs total energy = -122.80085499 Ry Harris-Foulkes estimate = -122.80272724 Ry estimated scf accuracy < 0.00996223 Ry iteration # 4 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.08E-05, avg # of iterations = 1.3 total cpu time spent up to now is 637.8 secs total energy = -122.80103036 Ry Harris-Foulkes estimate = -122.80134983 Ry estimated scf accuracy < 0.00377382 Ry iteration # 5 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 7.86E-06, avg # of iterations = 3.6 total cpu time spent up to now is 646.6 secs total energy = -122.80169256 Ry Harris-Foulkes estimate = -122.80164781 Ry estimated scf accuracy < 0.00043536 Ry iteration # 6 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 9.07E-07, avg # of iterations = 2.0 total cpu time spent up to now is 653.8 secs total energy = -122.80172656 Ry Harris-Foulkes estimate = -122.80172212 Ry estimated scf accuracy < 0.00059066 Ry iteration # 7 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 9.07E-07, avg # of iterations = 1.0 total cpu time spent up to now is 660.4 secs total energy = -122.80196983 Ry Harris-Foulkes estimate = -122.80172917 Ry estimated scf accuracy < 0.00058344 Ry iteration # 8 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 9.07E-07, avg # of iterations = 2.0 total cpu time spent up to now is 668.1 secs total energy = -122.80223861 Ry Harris-Foulkes estimate = -122.80200841 Ry estimated scf accuracy < 0.00017758 Ry iteration # 9 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 3.70E-07, avg # of iterations = 2.1 total cpu time spent up to now is 677.2 secs total energy = -122.80228757 Ry Harris-Foulkes estimate = -122.80228416 Ry estimated scf accuracy < 0.00003349 Ry iteration # 10 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 6.98E-08, avg # of iterations = 3.4 total cpu time spent up to now is 686.4 secs total energy = -122.80228865 Ry Harris-Foulkes estimate = -122.80229421 Ry estimated scf accuracy < 0.00001334 Ry iteration # 11 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.78E-08, avg # of iterations = 2.0 total cpu time spent up to now is 695.0 secs total energy = -122.80229359 Ry Harris-Foulkes estimate = -122.80229054 Ry estimated scf accuracy < 0.00000079 Ry iteration # 12 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.64E-09, avg # of iterations = 4.0 total cpu time spent up to now is 707.4 secs total energy = -122.80229380 Ry Harris-Foulkes estimate = -122.80229415 Ry estimated scf accuracy < 0.00000213 Ry iteration # 13 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.64E-09, avg # of iterations = 2.8 total cpu time spent up to now is 714.8 secs total energy = -122.80229357 Ry Harris-Foulkes estimate = -122.80229385 Ry estimated scf accuracy < 0.00000090 Ry iteration # 14 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.64E-09, avg # of iterations = 4.0 total cpu time spent up to now is 725.1 secs total energy = -122.80229390 Ry Harris-Foulkes estimate = -122.80229391 Ry estimated scf accuracy < 0.00000020 Ry iteration # 15 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 4.14E-10, avg # of iterations = 4.0 total cpu time spent up to now is 734.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18087 PWs) bands (ev): -18.1311 -16.7437 -15.5131 -14.7473 -14.1216 -11.8263 -11.5012 -11.1982 -9.1425 -8.9360 -8.7140 -7.3420 -7.3313 -6.6291 -6.6165 -6.2576 -6.0192 -5.3953 -4.7097 -4.6219 -4.4504 -3.6517 -2.5808 -1.8931 k = 0.0010-0.0022 0.2887 ( 18077 PWs) bands (ev): -18.1279 -16.7552 -15.5138 -14.7243 -14.1222 -11.8645 -11.4939 -11.1962 -9.1742 -8.9527 -8.6314 -7.3349 -7.3098 -6.6620 -6.6276 -6.2272 -6.0380 -5.4407 -4.7085 -4.5775 -4.4512 -3.6347 -2.6061 -1.9261 k =-0.0021 0.0044-0.5774 ( 18062 PWs) bands (ev): -18.1248 -16.7666 -15.5145 -14.7011 -14.1226 -11.9028 -11.4855 -11.1943 -9.1974 -8.9735 -8.5520 -7.3368 -7.2695 -6.7223 -6.6273 -6.1925 -6.0554 -5.4792 -4.7330 -4.5249 -4.4447 -3.6114 -2.6374 -1.9569 k = 0.0006 0.3291-0.0025 ( 18077 PWs) bands (ev): -18.1213 -16.7392 -15.5457 -14.7450 -14.1361 -11.8322 -11.5040 -11.1373 -9.1122 -8.9199 -8.6994 -7.3996 -7.3228 -6.6540 -6.6264 -6.2738 -6.0825 -5.4251 -4.6838 -4.5781 -4.4809 -3.5528 -2.5770 -1.8357 k = 0.0017 0.3269 0.2862 ( 18068 PWs) bands (ev): -18.1184 -16.7502 -15.5462 -14.7236 -14.1376 -11.8651 -11.4943 -11.1352 -9.1348 -8.9498 -8.6328 -7.4021 -7.3003 -6.6634 -6.6524 -6.2153 -6.0996 -5.4491 -4.7156 -4.5309 -4.4863 -3.5353 -2.6091 -1.8696 k =-0.0014 0.3335-0.5799 ( 18062 PWs) bands (ev): -18.1153 -16.7616 -15.5467 -14.7008 -14.1381 -11.9022 -11.4867 -11.1349 -9.1593 -8.9730 -8.5497 -7.3951 -7.2603 -6.7203 -6.6577 -6.1844 -6.1185 -5.4798 -4.7434 -4.5197 -4.4417 -3.5164 -2.6454 -1.8948 k =-0.0013-0.6582 0.0050 ( 18036 PWs) bands (ev): -18.1113 -16.7349 -15.5775 -14.7429 -14.1507 -11.8395 -11.5050 -11.0747 -9.0816 -8.9047 -8.6840 -7.4730 -7.3058 -6.6765 -6.6374 -6.2961 -6.1104 -5.4533 -4.6708 -4.5974 -4.4800 -3.4240 -2.5767 -1.7835 k =-0.0002-0.6604 0.2937 ( 18048 PWs) bands (ev): -18.1085 -16.7458 -15.5780 -14.7218 -14.1522 -11.8700 -11.4976 -11.0740 -9.1045 -8.9347 -8.6169 -7.4652 -7.2849 -6.6914 -6.6594 -6.2457 -6.1279 -5.4693 -4.7002 -4.5902 -4.4552 -3.4079 -2.6134 -1.8123 k =-0.0034-0.6537-0.5724 ( 18040 PWs) bands (ev): -18.1055 -16.7565 -15.5784 -14.7008 -14.1533 -11.9024 -11.4874 -11.0736 -9.1203 -8.9741 -8.5452 -7.4579 -7.2578 -6.7170 -6.6893 -6.2000 -6.1264 -5.4792 -4.7544 -4.5957 -4.4012 -3.3889 -2.6552 -1.8396 k = 0.2576-0.0010 0.1899 ( 18051 PWs) bands (ev): -18.1301 -16.7451 -15.5144 -14.7469 -14.1190 -11.8248 -11.5018 -11.1974 -9.1465 -8.9373 -8.7122 -7.3434 -7.3324 -6.6252 -6.6165 -6.2654 -6.0287 -5.3947 -4.7057 -4.6039 -4.4410 -3.6328 -2.5794 -1.9307 k = 0.2586-0.0032 0.4786 ( 18062 PWs) bands (ev): -18.1271 -16.7567 -15.5152 -14.7239 -14.1197 -11.8629 -11.4947 -11.1955 -9.1774 -8.9542 -8.6301 -7.3376 -7.3101 -6.6628 -6.6235 -6.2344 -6.0477 -5.4400 -4.7083 -4.5588 -4.4411 -3.6115 -2.6088 -1.9630 k = 0.2555 0.0035-0.3876 ( 18095 PWs) bands (ev): -18.1257 -16.7652 -15.5133 -14.7014 -14.1249 -11.9045 -11.4847 -11.1950 -9.1947 -8.9724 -8.5537 -7.3352 -7.2707 -6.7222 -6.6299 -6.1892 -6.0469 -5.4785 -4.7335 -4.5408 -4.4508 -3.6328 -2.6328 -1.9241 k = 0.2566 0.0013-0.0988 ( 18077 PWs) bands (ev): -18.1288 -16.7537 -15.5126 -14.7245 -14.1244 -11.8659 -11.4932 -11.1966 -9.1708 -8.9513 -8.6335 -7.3318 -7.3122 -6.6613 -6.6309 -6.2228 -6.0297 -5.4401 -4.7084 -4.5975 -4.4557 -3.6507 -2.6057 -1.8917 k = 0.2582 0.3281 0.1874 ( 18058 PWs) bands (ev): -18.1205 -16.7408 -15.5470 -14.7447 -14.1337 -11.8307 -11.5046 -11.1363 -9.1164 -8.9214 -8.6972 -7.4028 -7.3215 -6.6510 -6.6272 -6.2778 -6.0956 -5.4242 -4.6821 -4.5492 -4.4799 -3.5321 -2.5773 -1.8746 k = 0.2593 0.3259 0.4761 ( 18058 PWs) bands (ev): -18.1175 -16.7517 -15.5474 -14.7233 -14.1352 -11.8633 -11.4952 -11.1363 -9.1367 -8.9517 -8.6313 -7.3964 -7.3010 -6.6627 -6.6534 -6.2185 -6.1139 -5.4449 -4.7157 -4.5123 -4.4842 -3.5145 -2.6143 -1.9017 k = 0.2562 0.3326-0.3900 ( 18053 PWs) bands (ev): -18.1161 -16.7601 -15.5455 -14.7010 -14.1403 -11.9038 -11.4859 -11.1355 -9.1561 -8.9715 -8.5514 -7.3925 -7.2626 -6.7200 -6.6589 -6.1877 -6.1036 -5.4793 -4.7437 -4.5249 -4.4592 -3.5376 -2.6387 -1.8609 k = 0.2572 0.3304-0.1013 ( 18061 PWs) bands (ev): -18.1190 -16.7492 -15.5452 -14.7225 -14.1389 -11.8700 -11.4974 -11.1350 -9.1418 -8.9353 -8.6191 -7.3985 -7.2903 -6.6762 -6.6494 -6.2489 -6.0914 -5.4632 -4.6914 -4.5575 -4.4723 -3.5522 -2.6048 -1.8335 k = 0.2563-0.6591 0.1949 ( 18056 PWs) bands (ev): -18.1105 -16.7365 -15.5787 -14.7427 -14.1487 -11.8379 -11.5058 -11.0760 -9.0837 -8.9065 -8.6825 -7.4665 -7.3054 -6.6800 -6.6384 -6.2960 -6.1276 -5.4495 -4.6685 -4.5803 -4.4787 -3.4063 -2.5790 -1.8151 k = 0.2574-0.6614 0.4836 ( 18012 PWs) bands (ev): -18.1076 -16.7473 -15.5790 -14.7216 -14.1499 -11.8682 -11.4983 -11.0751 -9.1056 -8.9365 -8.6157 -7.4588 -7.2843 -6.6933 -6.6617 -6.2422 -6.1470 -5.4653 -4.7001 -4.5847 -4.4391 -3.3871 -2.6201 -1.8427 k = 0.2542-0.6547-0.3826 ( 18072 PWs) bands (ev): -18.1063 -16.7552 -15.5773 -14.7011 -14.1557 -11.9041 -11.4867 -11.0725 -9.1181 -8.9725 -8.5468 -7.4631 -7.2594 -6.7166 -6.6880 -6.2052 -6.1086 -5.4828 -4.7550 -4.5958 -4.4177 -3.4084 -2.6470 -1.8086 k = 0.2553-0.6569-0.0939 ( 18058 PWs) bands (ev): -18.1092 -16.7443 -15.5769 -14.7220 -14.1545 -11.8717 -11.4970 -11.0730 -9.1015 -8.9332 -8.6190 -7.4705 -7.2863 -6.6892 -6.6597 -6.2496 -6.1105 -5.4728 -4.6998 -4.6007 -4.4618 -3.4244 -2.6093 -1.7798 k =-0.5152 0.0019-0.3798 ( 17996 PWs) bands (ev): -18.1292 -16.7465 -15.5158 -14.7466 -14.1167 -11.8231 -11.5025 -11.1968 -9.1504 -8.9389 -8.7101 -7.3401 -7.3382 -6.6196 -6.6175 -6.2745 -6.0365 -5.3937 -4.7029 -4.5867 -4.4301 -3.6107 -2.5803 -1.9685 k =-0.5142-0.0003-0.0910 ( 18033 PWs) bands (ev): -18.1278 -16.7551 -15.5139 -14.7242 -14.1219 -11.8644 -11.4940 -11.1955 -9.1741 -8.9528 -8.6320 -7.3357 -7.3108 -6.6621 -6.6266 -6.2285 -6.0406 -5.4393 -4.7076 -4.5765 -4.4460 -3.6308 -2.6057 -1.9290 k =-0.5173 0.0064-0.9572 ( 18076 PWs) bands (ev): -18.1264 -16.7636 -15.5119 -14.7017 -14.1272 -11.9060 -11.4838 -11.1954 -9.1918 -8.9710 -8.5555 -7.3326 -7.2725 -6.7213 -6.6323 -6.1869 -6.0360 -5.4780 -4.7342 -4.5585 -4.4562 -3.6490 -2.6310 -1.8898 k =-0.5146 0.3310-0.3822 ( 18056 PWs) bands (ev): -18.1196 -16.7422 -15.5482 -14.7445 -14.1316 -11.8290 -11.5054 -11.1379 -9.1181 -8.9233 -8.6957 -7.3964 -7.3221 -6.6527 -6.6282 -6.2831 -6.1072 -5.4204 -4.6815 -4.5196 -4.4904 -3.5136 -2.5811 -1.9049 k =-0.5135 0.3288-0.0935 ( 18039 PWs) bands (ev): -18.1183 -16.7502 -15.5460 -14.7236 -14.1375 -11.8648 -11.4945 -11.1371 -9.1324 -8.9502 -8.6335 -7.3926 -7.3033 -6.6615 -6.6576 -6.2156 -6.1040 -5.4450 -4.7152 -4.5273 -4.4936 -3.5359 -2.6092 -1.8647 k =-0.5166 0.3355-0.9597 ( 18070 PWs) bands (ev): -18.1168 -16.7587 -15.5443 -14.7013 -14.1427 -11.9056 -11.4851 -11.1342 -9.1542 -8.9697 -8.5531 -7.3976 -7.2626 -6.7196 -6.6603 -6.1918 -6.0854 -5.4823 -4.7448 -4.5341 -4.4649 -3.5532 -2.6350 -1.8298 k =-0.5165-0.6563-0.3748 ( 18056 PWs) bands (ev): -18.1097 -16.7380 -15.5798 -14.7426 -14.1466 -11.8364 -11.5062 -11.0774 -9.0854 -8.9083 -8.6810 -7.4602 -7.3048 -6.6831 -6.6395 -6.2970 -6.1430 -5.4454 -4.6670 -4.5712 -4.4687 -3.3859 -2.5848 -1.8463 k =-0.5154-0.6585-0.0860 ( 18038 PWs) bands (ev): -18.1084 -16.7458 -15.5780 -14.7219 -14.1522 -11.8700 -11.4977 -11.0741 -9.1029 -8.9350 -8.6179 -7.4640 -7.2859 -6.6916 -6.6618 -6.2454 -6.1309 -5.4693 -4.6996 -4.5885 -4.4521 -3.4067 -2.6128 -1.8110 k =-0.5186-0.6518-0.9522 ( 18044 PWs) bands (ev): -18.1071 -16.7537 -15.5761 -14.7012 -14.1580 -11.9058 -11.4856 -11.0715 -9.1153 -8.9706 -8.5483 -7.4683 -7.2605 -6.7163 -6.6862 -6.2105 -6.0900 -5.4855 -4.7565 -4.5994 -4.4303 -3.4244 -2.6414 -1.7758 k =-0.0004 0.3313-0.2912 ( 18068 PWs) bands (ev): -18.1183 -16.7507 -15.5463 -14.7223 -14.1368 -11.8684 -11.4982 -11.1367 -9.1435 -8.9369 -8.6169 -7.3924 -7.2903 -6.6779 -6.6488 -6.2483 -6.1055 -5.4602 -4.6924 -4.5355 -4.4792 -3.5385 -2.6077 -1.8624 k =-0.2570 0.3300-0.1924 ( 18058 PWs) bands (ev): -18.1204 -16.7407 -15.5468 -14.7447 -14.1339 -11.8305 -11.5048 -11.1389 -9.1139 -8.9218 -8.6977 -7.3928 -7.3235 -6.6558 -6.6268 -6.2773 -6.0964 -5.4212 -4.6827 -4.5485 -4.4913 -3.5366 -2.5777 -1.8659 k =-0.2580 0.3323-0.4811 ( 18058 PWs) bands (ev): -18.1174 -16.7522 -15.5476 -14.7220 -14.1345 -11.8668 -11.4989 -11.1362 -9.1464 -8.9386 -8.6156 -7.3949 -7.2891 -6.6776 -6.6494 -6.2492 -6.1195 -5.4601 -4.6925 -4.5138 -4.4709 -3.5159 -2.6123 -1.8979 k =-0.2549 0.3256 0.3851 ( 18053 PWs) bands (ev): -18.1160 -16.7601 -15.5455 -14.7010 -14.1403 -11.9040 -11.4857 -11.1336 -9.1571 -8.9710 -8.5516 -7.4001 -7.2604 -6.7198 -6.6593 -6.1874 -6.1013 -5.4830 -4.7434 -4.5215 -4.4537 -3.5359 -2.6385 -1.8645 k =-0.2559 0.3278 0.0963 ( 18061 PWs) bands (ev): -18.1191 -16.7487 -15.5448 -14.7238 -14.1399 -11.8666 -11.4937 -11.1359 -9.1303 -8.9483 -8.6348 -7.3983 -7.3024 -6.6626 -6.6560 -6.2148 -6.0869 -5.4490 -4.7159 -4.5547 -4.4877 -3.5539 -2.6072 -1.8322 k = 0.5148 0.3294 0.0885 ( 18039 PWs) bands (ev): -18.1181 -16.7507 -15.5464 -14.7223 -14.1366 -11.8685 -11.4982 -11.1342 -9.1445 -8.9367 -8.6177 -7.4007 -7.2891 -6.6758 -6.6498 -6.2484 -6.1070 -5.4630 -4.6911 -4.5289 -4.4698 -3.5332 -2.6067 -1.8698 highest occupied level (ev): -1.7758 ! total energy = -122.80229391 Ry Harris-Foulkes estimate = -122.80229394 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -222.25878275 Ry hartree contribution = 121.79933364 Ry xc contribution = -40.02415359 Ry ewald contribution = 17.68130879 Ry convergence has been achieved in 15 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00122798 0.00147280 0.00088329 atom 2 type 1 force = 0.00006477 0.00455979 0.00781216 atom 3 type 1 force = 0.00218808 0.00430494 0.00133040 atom 4 type 1 force = 0.00444652 0.00411685 -0.00427118 atom 5 type 1 force = -0.00402806 -0.00377106 0.00415867 atom 6 type 2 force = 0.00028917 -0.00182986 -0.00264111 atom 7 type 2 force = 0.00069011 -0.00049930 -0.00151251 atom 8 type 2 force = 0.00213119 0.00199508 -0.00118096 atom 9 type 2 force = -0.00232064 -0.00366709 0.00080431 atom 10 type 1 force = -0.00122798 -0.00147280 -0.00088329 atom 11 type 1 force = -0.00006477 -0.00455979 -0.00781216 atom 12 type 1 force = -0.00218808 -0.00430494 -0.00133040 atom 13 type 1 force = -0.00444652 -0.00411685 0.00427118 atom 14 type 1 force = 0.00402806 0.00377106 -0.00415867 atom 15 type 2 force = -0.00028917 0.00182986 0.00264111 atom 16 type 2 force = -0.00069011 0.00049930 0.00151251 atom 17 type 2 force = -0.00213119 -0.00199508 0.00118096 atom 18 type 2 force = 0.00232064 0.00366709 -0.00080431 Total force = 0.022667 Total SCF correction = 0.000150 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -10.22 -0.00007391 0.00003546 -0.00002222 -10.87 5.22 -3.27 0.00003546 -0.00004709 -0.00002579 5.22 -6.93 -3.79 -0.00002222 -0.00002579 -0.00008750 -3.27 -3.79 -12.87 number of scf cycles = 7 number of bfgs steps = 6 enthalpy old = -122.7996432779 Ry enthalpy new = -122.8022939141 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0982480088 bohr new conv_thr = 0.0000002651 Ry new unit-cell volume = 2131.80525 a.u.^3 ( 315.90094 Ang^3 ) CELL_PARAMETERS (alat= 15.02417331) 0.963588661 0.000841561 -0.006258068 0.000651867 0.755491418 0.006966655 -0.636125430 0.007269624 0.867688717 ATOMIC_POSITIONS (crystal) C 0.120418206 0.001818721 0.348517638 C 0.147670996 0.147193194 0.238866696 C 0.059540594 0.100446850 0.042559108 C 0.084973542 0.246658926 -0.073482663 C 0.002830375 -0.196909394 0.263984507 H 0.189647837 0.038748535 0.499711848 H 0.237854548 0.300604855 0.302895785 H 0.174382417 0.399355064 -0.008443953 H -0.016994745 -0.310292322 0.352024934 C -0.120418206 -0.001818721 -0.348517638 C -0.147670996 -0.147193194 -0.238866696 C -0.059540594 -0.100446850 -0.042559108 C -0.084973542 -0.246658926 0.073482663 C -0.002830375 0.196909394 -0.263984507 H -0.189647837 -0.038748535 -0.499711848 H -0.237854548 -0.300604855 -0.302895785 H -0.174382417 -0.399355064 0.008443953 H 0.016994745 0.310292322 -0.352024934 Writing output data file oxalic.save NEW-OLD atomic charge density approx. for the potential negative rho (up, down): 8.902E-04 0.000E+00 extrapolated charge 47.11835, renormalised to 48.00000 total cpu time spent up to now is 736.3 secs per-process dynamical memory: 32.4 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 8.0 negative rho (up, down): 2.352E-04 0.000E+00 total cpu time spent up to now is 757.4 secs total energy = -122.73391583 Ry Harris-Foulkes estimate = -126.26172472 Ry estimated scf accuracy < 0.05486684 Ry iteration # 2 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.14E-04, avg # of iterations = 4.0 negative rho (up, down): 7.659E-05 0.000E+00 total cpu time spent up to now is 770.7 secs total energy = -122.80553147 Ry Harris-Foulkes estimate = -122.82935129 Ry estimated scf accuracy < 0.08101558 Ry iteration # 3 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.14E-04, avg # of iterations = 2.0 negative rho (up, down): 2.402E-05 0.000E+00 total cpu time spent up to now is 778.0 secs total energy = -122.80402701 Ry Harris-Foulkes estimate = -122.80950356 Ry estimated scf accuracy < 0.02310458 Ry iteration # 4 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 4.81E-05, avg # of iterations = 1.8 negative rho (up, down): 1.240E-06 0.000E+00 total cpu time spent up to now is 784.7 secs total energy = -122.80362539 Ry Harris-Foulkes estimate = -122.80515902 Ry estimated scf accuracy < 0.00889483 Ry iteration # 5 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.85E-05, avg # of iterations = 3.0 negative rho (up, down): 9.703E-07 0.000E+00 total cpu time spent up to now is 792.6 secs total energy = -122.80476589 Ry Harris-Foulkes estimate = -122.80453490 Ry estimated scf accuracy < 0.00211321 Ry iteration # 6 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 4.40E-06, avg # of iterations = 1.1 total cpu time spent up to now is 799.2 secs total energy = -122.80574873 Ry Harris-Foulkes estimate = -122.80482670 Ry estimated scf accuracy < 0.00242543 Ry iteration # 7 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 4.40E-06, avg # of iterations = 3.0 total cpu time spent up to now is 807.9 secs total energy = -122.80543961 Ry Harris-Foulkes estimate = -122.80603543 Ry estimated scf accuracy < 0.00197476 Ry iteration # 8 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 4.11E-06, avg # of iterations = 3.9 total cpu time spent up to now is 817.3 secs total energy = -122.80583389 Ry Harris-Foulkes estimate = -122.80583819 Ry estimated scf accuracy < 0.00008110 Ry iteration # 9 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.69E-07, avg # of iterations = 4.0 total cpu time spent up to now is 827.7 secs total energy = -122.80586383 Ry Harris-Foulkes estimate = -122.80586338 Ry estimated scf accuracy < 0.00007615 Ry iteration # 10 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.59E-07, avg # of iterations = 1.0 total cpu time spent up to now is 834.3 secs total energy = -122.80583352 Ry Harris-Foulkes estimate = -122.80586531 Ry estimated scf accuracy < 0.00006290 Ry iteration # 11 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.31E-07, avg # of iterations = 3.1 total cpu time spent up to now is 843.8 secs total energy = -122.80584514 Ry Harris-Foulkes estimate = -122.80585137 Ry estimated scf accuracy < 0.00001360 Ry iteration # 12 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.83E-08, avg # of iterations = 4.0 total cpu time spent up to now is 854.1 secs total energy = -122.80584967 Ry Harris-Foulkes estimate = -122.80584950 Ry estimated scf accuracy < 0.00000274 Ry iteration # 13 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 5.70E-09, avg # of iterations = 3.0 total cpu time spent up to now is 862.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18087 PWs) bands (ev): -18.0553 -16.6661 -15.4413 -14.6750 -14.0505 -11.7504 -11.4332 -11.1286 -9.0645 -8.8710 -8.6501 -7.2726 -7.2589 -6.5528 -6.5497 -6.1990 -5.9429 -5.3165 -4.6572 -4.5528 -4.3784 -3.5917 -2.5104 -1.8349 k = 0.0019-0.0027 0.2895 ( 18077 PWs) bands (ev): -18.0518 -16.6786 -15.4421 -14.6500 -14.0513 -11.7905 -11.4262 -11.1264 -9.0986 -8.8876 -8.5631 -7.2630 -7.2388 -6.5963 -6.5513 -6.1677 -5.9631 -5.3648 -4.6543 -4.5084 -4.3775 -3.5738 -2.5363 -1.8701 k =-0.0038 0.0053-0.5790 ( 18062 PWs) bands (ev): -18.0484 -16.6911 -15.4428 -14.6248 -14.0519 -11.8311 -11.4177 -11.1245 -9.1231 -8.9094 -8.4793 -7.2650 -7.1960 -6.6605 -6.5503 -6.1313 -5.9816 -5.4056 -4.6792 -4.4552 -4.3693 -3.5484 -2.5693 -1.9028 k =-0.0003 0.3309-0.0030 ( 18077 PWs) bands (ev): -18.0445 -16.6611 -15.4768 -14.6721 -14.0669 -11.7579 -11.4353 -11.0629 -9.0314 -8.8538 -8.6343 -7.3311 -7.2507 -6.5814 -6.5607 -6.2156 -6.0101 -5.3487 -4.6282 -4.5097 -4.4080 -3.4899 -2.5069 -1.7736 k = 0.0016 0.3283 0.2865 ( 18068 PWs) bands (ev): -18.0413 -16.6731 -15.4775 -14.6488 -14.0687 -11.7918 -11.4263 -11.0607 -9.0555 -8.8841 -8.5649 -7.3338 -7.2269 -6.5954 -6.5827 -6.1557 -6.0282 -5.3739 -4.6600 -4.4604 -4.4137 -3.4712 -2.5404 -1.8098 k =-0.0041 0.3363-0.5820 ( 18062 PWs) bands (ev): -18.0379 -16.6855 -15.4781 -14.6240 -14.0694 -11.8308 -11.4189 -11.0604 -9.0815 -8.9086 -8.4768 -7.3264 -7.1843 -6.6586 -6.5855 -6.1232 -6.0487 -5.4060 -4.6897 -4.4481 -4.3665 -3.4509 -2.5789 -1.8362 k = 0.0006-0.6619 0.0060 ( 18036 PWs) bands (ev): -18.0335 -16.6563 -15.5115 -14.6694 -14.0834 -11.7670 -11.4353 -10.9953 -8.9978 -8.8378 -8.6177 -7.4101 -7.2305 -6.6074 -6.5729 -6.2382 -6.0379 -5.3795 -4.6132 -4.5336 -4.4071 -3.3547 -2.5071 -1.7180 k = 0.0025-0.6645 0.2955 ( 18048 PWs) bands (ev): -18.0304 -16.6681 -15.5121 -14.6464 -14.0852 -11.7980 -11.4291 -10.9946 -9.0225 -8.8680 -8.5477 -7.4017 -7.2082 -6.6244 -6.5935 -6.1870 -6.0570 -5.3957 -4.6443 -4.5235 -4.3820 -3.3376 -2.5457 -1.7484 k =-0.0031-0.6565-0.5731 ( 18040 PWs) bands (ev): -18.0272 -16.6799 -15.5126 -14.6236 -14.0866 -11.8315 -11.4194 -10.9942 -9.0387 -8.9099 -8.4719 -7.3938 -7.1790 -6.6553 -6.6220 -6.1375 -6.0578 -5.4052 -4.7012 -4.5284 -4.3255 -3.3171 -2.5902 -1.7773 k = 0.2607-0.0020 0.1911 ( 18051 PWs) bands (ev): -18.0542 -16.6677 -15.4428 -14.6745 -14.0477 -11.7487 -11.4338 -11.1278 -9.0690 -8.8726 -8.6480 -7.2738 -7.2602 -6.5521 -6.5463 -6.2076 -5.9533 -5.3158 -4.6528 -4.5335 -4.3676 -3.5716 -2.5090 -1.8753 k = 0.2626-0.0047 0.4807 ( 18062 PWs) bands (ev): -18.0508 -16.6803 -15.4436 -14.6495 -14.0486 -11.7887 -11.4270 -11.1257 -9.1022 -8.8894 -8.5616 -7.2657 -7.2392 -6.5974 -6.5467 -6.1756 -5.9736 -5.3640 -4.6540 -4.4886 -4.3660 -3.5486 -2.5399 -1.9096 k = 0.2569 0.0034-0.3879 ( 18095 PWs) bands (ev): -18.0494 -16.6894 -15.4415 -14.6252 -14.0545 -11.8330 -11.4168 -11.1251 -9.1200 -8.9080 -8.4811 -7.2635 -7.1975 -6.6602 -6.5530 -6.1278 -5.9722 -5.4047 -4.6796 -4.4722 -4.3762 -3.5714 -2.5637 -1.8680 k = 0.2588 0.0007-0.0984 ( 18077 PWs) bands (ev): -18.0528 -16.6769 -15.4407 -14.6504 -14.0537 -11.7922 -11.4254 -11.1267 -9.0949 -8.8859 -8.5653 -7.2596 -7.2418 -6.5957 -6.5545 -6.1631 -5.9539 -5.3640 -4.6541 -4.5299 -4.3829 -3.5905 -2.5357 -1.8335 k = 0.2604 0.3290 0.1881 ( 18058 PWs) bands (ev): -18.0436 -16.6629 -15.4783 -14.6717 -14.0643 -11.7562 -11.4358 -11.0618 -9.0360 -8.8556 -8.6319 -7.3345 -7.2493 -6.5783 -6.5614 -6.2200 -6.0244 -5.3478 -4.6263 -4.4777 -4.4071 -3.4677 -2.5076 -1.8151 k = 0.2623 0.3263 0.4777 ( 18058 PWs) bands (ev): -18.0403 -16.6748 -15.4788 -14.6484 -14.0661 -11.7899 -11.4272 -11.0620 -9.0575 -8.8863 -8.5634 -7.3277 -7.2278 -6.5957 -6.5829 -6.1593 -6.0440 -5.3692 -4.6602 -4.4411 -4.4099 -3.4488 -2.5466 -1.8436 k = 0.2566 0.3343-0.3909 ( 18053 PWs) bands (ev): -18.0388 -16.6838 -15.4767 -14.6243 -14.0718 -11.8326 -11.4179 -11.0610 -9.0780 -8.9069 -8.4787 -7.3237 -7.1870 -6.6582 -6.5866 -6.1269 -6.0325 -5.4054 -4.6899 -4.4541 -4.3854 -3.4738 -2.5707 -1.8003 k = 0.2585 0.3316-0.1014 ( 18061 PWs) bands (ev): -18.0421 -16.6719 -15.4762 -14.6477 -14.0701 -11.7974 -11.4293 -11.0604 -9.0633 -8.8688 -8.5499 -7.3301 -7.2168 -6.6100 -6.5780 -6.1907 -6.0195 -5.3888 -4.6357 -4.4898 -4.3978 -3.4891 -2.5353 -1.7712 k = 0.2613-0.6639 0.1971 ( 18056 PWs) bands (ev): -18.0327 -16.6581 -15.5129 -14.6692 -14.0812 -11.7653 -11.4360 -10.9968 -9.0000 -8.8399 -8.6160 -7.4030 -7.2300 -6.6114 -6.5740 -6.2383 -6.0567 -5.3752 -4.6110 -4.5148 -4.4047 -3.3358 -2.5100 -1.7513 k = 0.2632-0.6665 0.4867 ( 18012 PWs) bands (ev): -18.0294 -16.6699 -15.5132 -14.6462 -14.0827 -11.7960 -11.4298 -10.9958 -9.0236 -8.8702 -8.5464 -7.3946 -7.2076 -6.6266 -6.5962 -6.1833 -6.0779 -5.3913 -4.6444 -4.5175 -4.3637 -3.3152 -2.5537 -1.7805 k = 0.2575-0.6585-0.3819 ( 18072 PWs) bands (ev): -18.0281 -16.6783 -15.5113 -14.6239 -14.0892 -11.8334 -11.4186 -10.9930 -9.0363 -8.9080 -8.4737 -7.3995 -7.1808 -6.6548 -6.6205 -6.1435 -6.0380 -5.4090 -4.7017 -4.5283 -4.3440 -3.3380 -2.5803 -1.7445 k = 0.2594-0.6612-0.0924 ( 18058 PWs) bands (ev): -18.0313 -16.6665 -15.5108 -14.6468 -14.0877 -11.7999 -11.4284 -10.9934 -9.0191 -8.8663 -8.5501 -7.4075 -7.2098 -6.6220 -6.5937 -6.1913 -6.0381 -5.3995 -4.6436 -4.5350 -4.3897 -3.3549 -2.5406 -1.7141 k =-0.5214 0.0040-0.3823 ( 17996 PWs) bands (ev): -18.0531 -16.6693 -15.4443 -14.6741 -14.0452 -11.7469 -11.4345 -11.1271 -9.0733 -8.8744 -8.6457 -7.2704 -7.2662 -6.5510 -6.5426 -6.2176 -5.9618 -5.3148 -4.6496 -4.5155 -4.3552 -3.5479 -2.5105 -1.9158 k =-0.5195 0.0013-0.0927 ( 18033 PWs) bands (ev): -18.0517 -16.6785 -15.4422 -14.6500 -14.0510 -11.7905 -11.4262 -11.1257 -9.0986 -8.8877 -8.5638 -7.2640 -7.2399 -6.5968 -6.5498 -6.1692 -5.9660 -5.3632 -4.6532 -4.5074 -4.3718 -3.5694 -2.5359 -1.8735 k =-0.5251 0.0093-0.9613 ( 18076 PWs) bands (ev): -18.0502 -16.6876 -15.4400 -14.6257 -14.0570 -11.8348 -11.4158 -11.1255 -9.1169 -8.9064 -8.4830 -7.2608 -7.1997 -6.6593 -6.5555 -6.1254 -5.9604 -5.4041 -4.6802 -4.4914 -4.3825 -3.5885 -2.5613 -1.8315 k =-0.5217 0.3349-0.3853 ( 18056 PWs) bands (ev): -18.0426 -16.6645 -15.4797 -14.6714 -14.0619 -11.7543 -11.4366 -11.0637 -9.0379 -8.8577 -8.6301 -7.3276 -7.2499 -6.5801 -6.5627 -6.2260 -6.0371 -5.3435 -4.6257 -4.4453 -4.4182 -3.4478 -2.5124 -1.8472 k =-0.5198 0.3322-0.0957 ( 18039 PWs) bands (ev): -18.0412 -16.6730 -15.4773 -14.6488 -14.0686 -11.7915 -11.4265 -11.0627 -9.0528 -8.8846 -8.5658 -7.3237 -7.2303 -6.5938 -6.5879 -6.1562 -6.0332 -5.3693 -4.6595 -4.4568 -4.4209 -3.4720 -2.5403 -1.8044 k =-0.5255 0.3403-0.9643 ( 18070 PWs) bands (ev): -18.0397 -16.6821 -15.4753 -14.6248 -14.0744 -11.8347 -11.4170 -11.0595 -9.0759 -8.9048 -8.4806 -7.3292 -7.1871 -6.6577 -6.5880 -6.1313 -6.0127 -5.4086 -4.6909 -4.4647 -4.3915 -3.4902 -2.5662 -1.7674 k =-0.5208-0.6579-0.3763 ( 18056 PWs) bands (ev): -18.0317 -16.6598 -15.5141 -14.6689 -14.0788 -11.7636 -11.4363 -10.9984 -9.0019 -8.8419 -8.6143 -7.3960 -7.2292 -6.6150 -6.5751 -6.2397 -6.0735 -5.3705 -4.6099 -4.5051 -4.3925 -3.3137 -2.5172 -1.7843 k =-0.5189-0.6606-0.0867 ( 18038 PWs) bands (ev): -18.0303 -16.6682 -15.5120 -14.6466 -14.0853 -11.7980 -11.4292 -10.9947 -9.0206 -8.8684 -8.5489 -7.4004 -7.2093 -6.6245 -6.5963 -6.1868 -6.0605 -5.3956 -4.6435 -4.5214 -4.3785 -3.3361 -2.5448 -1.7471 k =-0.5245-0.6526-0.9553 ( 18044 PWs) bands (ev): -18.0290 -16.6766 -15.5099 -14.6241 -14.0918 -11.8354 -11.4175 -10.9919 -9.0333 -8.9058 -8.4754 -7.4052 -7.1821 -6.6544 -6.6184 -6.1496 -6.0175 -5.4121 -4.7032 -4.5323 -4.3582 -3.3547 -2.5737 -1.7099 k =-0.0022 0.3336-0.2925 ( 18068 PWs) bands (ev): -18.0412 -16.6736 -15.4775 -14.6474 -14.0677 -11.7955 -11.4302 -11.0623 -9.0652 -8.8707 -8.5475 -7.3234 -7.2166 -6.6117 -6.5777 -6.1900 -6.0349 -5.3856 -4.6371 -4.4659 -4.4046 -3.4749 -2.5389 -1.8018 k =-0.2610 0.3329-0.1941 ( 18058 PWs) bands (ev): -18.0435 -16.6628 -15.4781 -14.6717 -14.0645 -11.7560 -11.4360 -11.0647 -9.0332 -8.8559 -8.6324 -7.3238 -7.2514 -6.5835 -6.5611 -6.2195 -6.0254 -5.3445 -4.6271 -4.4772 -4.4190 -3.4729 -2.5080 -1.8057 k =-0.2629 0.3356-0.4837 ( 18058 PWs) bands (ev): -18.0402 -16.6754 -15.4790 -14.6471 -14.0652 -11.7938 -11.4309 -11.0617 -9.0684 -8.8726 -8.5461 -7.3260 -7.2152 -6.6117 -6.5783 -6.1909 -6.0503 -5.3854 -4.6372 -4.4422 -4.3953 -3.4504 -2.5448 -1.8396 k =-0.2572 0.3276 0.3849 ( 18053 PWs) bands (ev): -18.0388 -16.6837 -15.4767 -14.6243 -14.0718 -11.8328 -11.4177 -11.0590 -9.0791 -8.9064 -8.4789 -7.3317 -7.1844 -6.6580 -6.5870 -6.1265 -6.0299 -5.4094 -4.6895 -4.4503 -4.3798 -3.4718 -2.5706 -1.8044 k =-0.2591 0.3303 0.0954 ( 18061 PWs) bands (ev): -18.0421 -16.6713 -15.4759 -14.6491 -14.0712 -11.7935 -11.4257 -11.0614 -9.0505 -8.8824 -8.5672 -7.3298 -7.2293 -6.5934 -6.5876 -6.1554 -6.0144 -5.3738 -4.6601 -4.4865 -4.4152 -3.4911 -2.5378 -1.7699 k = 0.5192 0.3296 0.0897 ( 18039 PWs) bands (ev): -18.0410 -16.6736 -15.4777 -14.6474 -14.0676 -11.7956 -11.4301 -11.0595 -9.0663 -8.8704 -8.5484 -7.3323 -7.2153 -6.6099 -6.5784 -6.1900 -6.0366 -5.3886 -4.6353 -4.4582 -4.3950 -3.4688 -2.5378 -1.8101 highest occupied level (ev): -1.7099 ! total energy = -122.80585065 Ry Harris-Foulkes estimate = -122.80585005 Ry estimated scf accuracy < 0.00000015 Ry The total energy is the sum of the following terms: one-electron contribution = -218.15864772 Ry hartree contribution = 119.86080583 Ry xc contribution = -40.00576134 Ry ewald contribution = 15.49775257 Ry convergence has been achieved in 13 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00001476 -0.00110901 0.00098995 atom 2 type 1 force = 0.00124434 0.00600485 0.00702436 atom 3 type 1 force = 0.00190162 0.00323222 0.00038680 atom 4 type 1 force = 0.00474151 0.00442560 -0.00451386 atom 5 type 1 force = -0.00322727 -0.00249703 0.00432602 atom 6 type 2 force = 0.00104197 -0.00276597 -0.00652923 atom 7 type 2 force = -0.00006221 -0.00332300 -0.00390558 atom 8 type 2 force = 0.00258125 0.00152652 -0.00311817 atom 9 type 2 force = -0.00224221 -0.00375650 0.00019783 atom 10 type 1 force = -0.00001476 0.00110901 -0.00098995 atom 11 type 1 force = -0.00124434 -0.00600485 -0.00702436 atom 12 type 1 force = -0.00190162 -0.00323222 -0.00038680 atom 13 type 1 force = -0.00474151 -0.00442560 0.00451386 atom 14 type 1 force = 0.00322727 0.00249703 -0.00432602 atom 15 type 2 force = -0.00104197 0.00276597 0.00652923 atom 16 type 2 force = 0.00006221 0.00332300 0.00390558 atom 17 type 2 force = -0.00258125 -0.00152652 0.00311817 atom 18 type 2 force = 0.00224221 0.00375650 -0.00019783 Total force = 0.025169 Total SCF correction = 0.000763 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -11.30 -0.00006481 0.00003460 -0.00001994 -9.53 5.09 -2.93 0.00003460 -0.00004970 -0.00004560 5.09 -7.31 -6.71 -0.00001994 -0.00004560 -0.00011591 -2.93 -6.71 -17.05 number of scf cycles = 8 number of bfgs steps = 7 enthalpy old = -122.8022939141 Ry enthalpy new = -122.8058506546 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.1478054987 bohr new conv_thr = 0.0000003557 Ry new unit-cell volume = 2072.50767 a.u.^3 ( 307.11395 Ang^3 ) CELL_PARAMETERS (alat= 15.02417331) 0.949414156 0.005133300 -0.010446738 0.003996532 0.749129032 0.008239538 -0.630476760 0.005908470 0.866300372 ATOMIC_POSITIONS (crystal) C 0.121171210 0.002170891 0.350228672 C 0.148886759 0.148692087 0.240214439 C 0.059979857 0.100933995 0.042832902 C 0.085835296 0.247939061 -0.073468291 C 0.002680367 -0.197691709 0.264993187 H 0.190946281 0.039253766 0.502292464 H 0.239790673 0.303073848 0.304913621 H 0.175738025 0.401253024 -0.007366843 H -0.017132127 -0.311866900 0.353499804 C -0.121171210 -0.002170891 -0.350228672 C -0.148886759 -0.148692087 -0.240214439 C -0.059979857 -0.100933995 -0.042832902 C -0.085835296 -0.247939061 0.073468291 C -0.002680367 0.197691709 -0.264993187 H -0.190946281 -0.039253766 -0.502292464 H -0.239790673 -0.303073848 -0.304913621 H -0.175738025 -0.401253024 0.007366843 H 0.017132127 0.311866900 -0.353499804 Writing output data file oxalic.save NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.000143 negative rho (up, down): 1.901E-03 0.000E+00 extrapolated charge 46.62666, renormalised to 48.00000 total cpu time spent up to now is 864.4 secs per-process dynamical memory: 32.4 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 8.0 negative rho (up, down): 5.751E-04 0.000E+00 total cpu time spent up to now is 886.8 secs total energy = -122.65354470 Ry Harris-Foulkes estimate = -128.04137451 Ry estimated scf accuracy < 0.12519828 Ry iteration # 2 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.61E-04, avg # of iterations = 4.0 negative rho (up, down): 1.721E-04 0.000E+00 total cpu time spent up to now is 900.1 secs total energy = -122.81364760 Ry Harris-Foulkes estimate = -122.87131774 Ry estimated scf accuracy < 0.18781265 Ry iteration # 3 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.61E-04, avg # of iterations = 2.0 negative rho (up, down): 6.389E-05 0.000E+00 total cpu time spent up to now is 907.5 secs total energy = -122.81019214 Ry Harris-Foulkes estimate = -122.82328125 Ry estimated scf accuracy < 0.05193880 Ry iteration # 4 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.08E-04, avg # of iterations = 1.8 negative rho (up, down): 8.752E-06 0.000E+00 total cpu time spent up to now is 914.3 secs total energy = -122.80757299 Ry Harris-Foulkes estimate = -122.81258618 Ry estimated scf accuracy < 0.02125846 Ry iteration # 5 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 4.43E-05, avg # of iterations = 3.0 negative rho (up, down): 6.406E-06 0.000E+00 total cpu time spent up to now is 921.7 secs total energy = -122.80966989 Ry Harris-Foulkes estimate = -122.80923812 Ry estimated scf accuracy < 0.00718273 Ry iteration # 6 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.50E-05, avg # of iterations = 1.0 total cpu time spent up to now is 928.3 secs total energy = -122.80944928 Ry Harris-Foulkes estimate = -122.80984320 Ry estimated scf accuracy < 0.00738319 Ry iteration # 7 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.50E-05, avg # of iterations = 2.0 total cpu time spent up to now is 936.9 secs total energy = -122.81008026 Ry Harris-Foulkes estimate = -122.81054720 Ry estimated scf accuracy < 0.00120869 Ry iteration # 8 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.52E-06, avg # of iterations = 4.0 total cpu time spent up to now is 947.8 secs total energy = -122.81067600 Ry Harris-Foulkes estimate = -122.81067149 Ry estimated scf accuracy < 0.00060056 Ry iteration # 9 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.25E-06, avg # of iterations = 1.0 total cpu time spent up to now is 954.4 secs total energy = -122.81059273 Ry Harris-Foulkes estimate = -122.81068147 Ry estimated scf accuracy < 0.00060952 Ry iteration # 10 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.25E-06, avg # of iterations = 1.0 total cpu time spent up to now is 961.0 secs total energy = -122.81042554 Ry Harris-Foulkes estimate = -122.81060746 Ry estimated scf accuracy < 0.00039706 Ry iteration # 11 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 8.27E-07, avg # of iterations = 3.0 total cpu time spent up to now is 970.3 secs total energy = -122.81050859 Ry Harris-Foulkes estimate = -122.81051025 Ry estimated scf accuracy < 0.00000547 Ry iteration # 12 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.14E-08, avg # of iterations = 4.0 total cpu time spent up to now is 982.7 secs total energy = -122.81051029 Ry Harris-Foulkes estimate = -122.81051225 Ry estimated scf accuracy < 0.00000854 Ry iteration # 13 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.14E-08, avg # of iterations = 4.0 total cpu time spent up to now is 993.7 secs total energy = -122.81051273 Ry Harris-Foulkes estimate = -122.81051298 Ry estimated scf accuracy < 0.00000097 Ry iteration # 14 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.02E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1002.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18087 PWs) bands (ev): -17.9412 -16.5466 -15.3240 -14.5731 -13.9290 -11.6428 -11.3160 -11.0386 -8.9530 -8.7659 -8.5441 -7.1789 -7.1598 -6.4418 -6.4324 -6.0920 -5.8238 -5.2146 -4.5596 -4.4483 -4.2765 -3.4889 -2.4107 -1.7290 k = 0.0032-0.0032 0.2909 ( 18077 PWs) bands (ev): -17.9373 -16.5609 -15.3251 -14.5448 -13.9300 -11.6860 -11.3091 -11.0363 -8.9914 -8.7818 -8.4510 -7.1649 -7.1423 -6.4807 -6.4397 -6.0592 -5.8462 -5.2676 -4.5464 -4.4133 -4.2717 -3.4690 -2.4372 -1.7683 k =-0.0064 0.0064-0.5819 ( 18062 PWs) bands (ev): -17.9333 -16.5752 -15.3261 -14.5164 -13.9307 -11.7300 -11.3003 -11.0343 -9.0182 -8.8052 -8.3608 -7.1668 -7.0958 -6.5506 -6.4382 -6.0196 -5.8666 -5.3121 -4.5717 -4.3635 -4.2566 -3.4396 -2.4726 -1.8049 k =-0.0018 0.3338-0.0036 ( 18077 PWs) bands (ev): -17.9289 -16.5408 -15.3645 -14.5693 -13.9484 -11.6523 -11.3173 -10.9653 -8.9155 -8.7468 -8.5265 -7.2378 -7.1536 -6.4750 -6.4453 -6.1085 -5.8980 -5.2509 -4.5202 -4.4014 -4.3155 -3.3818 -2.4073 -1.6618 k = 0.0014 0.3306 0.2873 ( 18068 PWs) bands (ev): -17.9252 -16.5546 -15.3654 -14.5430 -13.9505 -11.6882 -11.3089 -10.9630 -8.9425 -8.7770 -8.4539 -7.2409 -7.1275 -6.4826 -6.4742 -6.0464 -5.9178 -5.2780 -4.5489 -4.3510 -4.3232 -3.3607 -2.4423 -1.7024 k =-0.0083 0.3402-0.5855 ( 18062 PWs) bands (ev): -17.9213 -16.5687 -15.3662 -14.5151 -13.9513 -11.7301 -11.3014 -10.9627 -8.9711 -8.8037 -8.3585 -7.2324 -7.0808 -6.5490 -6.4793 -6.0116 -5.9401 -5.3125 -4.5825 -4.3478 -4.2603 -3.3375 -2.4840 -1.7314 k = 0.0037-0.6675 0.0072 ( 18036 PWs) bands (ev): -17.9163 -16.5353 -15.4040 -14.5659 -13.9679 -11.6639 -11.3161 -10.8896 -8.8773 -8.7291 -8.5081 -7.3246 -7.1294 -6.5054 -6.4599 -6.1318 -5.9252 -5.2858 -4.5033 -4.4311 -4.3143 -3.2367 -2.4078 -1.6013 k = 0.0069-0.6708 0.2982 ( 18048 PWs) bands (ev): -17.9127 -16.5489 -15.4048 -14.5399 -13.9700 -11.6960 -11.3112 -10.8889 -8.9054 -8.7590 -8.4347 -7.3152 -7.1050 -6.5217 -6.4814 -6.0803 -5.9463 -5.3024 -4.5330 -4.4260 -4.2839 -3.2176 -2.4489 -1.6351 k =-0.0027-0.6611-0.5747 ( 18040 PWs) bands (ev): -17.9090 -16.5622 -15.4055 -14.5141 -13.9716 -11.7313 -11.3018 -10.8885 -8.9227 -8.8049 -8.3529 -7.3063 -7.0725 -6.5456 -6.5225 -6.0301 -5.9451 -5.3115 -4.5954 -4.4346 -4.2177 -3.1941 -2.4972 -1.6672 k = 0.2655-0.0035 0.1932 ( 18051 PWs) bands (ev): -17.9399 -16.5486 -15.3258 -14.5724 -13.9258 -11.6408 -11.3167 -11.0378 -8.9582 -8.7680 -8.5417 -7.1799 -7.1617 -6.4380 -6.4315 -6.1023 -5.8354 -5.2138 -4.5524 -4.4310 -4.2618 -3.4665 -2.4090 -1.7743 k = 0.2687-0.0068 0.4842 ( 18062 PWs) bands (ev): -17.9361 -16.5630 -15.3269 -14.5442 -13.9268 -11.6839 -11.3101 -11.0355 -8.9955 -8.7841 -8.4493 -7.1674 -7.1431 -6.4821 -6.4346 -6.0687 -5.8577 -5.2667 -4.5456 -4.3940 -4.2558 -3.4401 -2.4419 -1.8125 k = 0.2590 0.0029-0.3887 ( 18095 PWs) bands (ev): -17.9345 -16.5731 -15.3244 -14.5170 -13.9337 -11.7323 -11.2991 -11.0348 -9.0147 -8.8034 -8.3629 -7.1652 -7.0977 -6.5501 -6.4412 -6.0154 -5.8562 -5.3110 -4.5718 -4.3802 -4.2666 -3.4660 -2.4654 -1.7663 k = 0.2622-0.0003-0.0977 ( 18077 PWs) bands (ev): -17.9385 -16.5588 -15.3233 -14.5455 -13.9329 -11.6881 -11.3082 -11.0366 -8.9870 -8.7797 -8.4537 -7.1607 -7.1463 -6.4801 -6.4432 -6.0538 -5.8360 -5.2667 -4.5463 -4.4353 -4.2797 -3.4873 -2.4365 -1.7276 k = 0.2636 0.3302 0.1896 ( 18058 PWs) bands (ev): -17.9277 -16.5430 -15.3664 -14.5689 -13.9453 -11.6504 -11.3179 -10.9641 -8.9209 -8.7490 -8.5238 -7.2416 -7.1519 -6.4717 -6.4463 -6.1139 -5.9140 -5.2498 -4.5168 -4.3662 -4.3142 -3.3567 -2.4081 -1.7083 k = 0.2668 0.3270 0.4806 ( 18058 PWs) bands (ev): -17.9240 -16.5567 -15.3671 -14.5425 -13.9474 -11.6858 -11.3100 -10.9644 -8.9447 -8.7798 -8.4521 -7.2340 -7.1286 -6.4816 -6.4759 -6.0508 -5.9356 -5.2726 -4.5492 -4.3426 -4.3047 -3.3351 -2.4500 -1.7397 k = 0.2572 0.3367-0.3923 ( 18053 PWs) bands (ev): -17.9224 -16.5666 -15.3646 -14.5155 -13.9542 -11.7323 -11.3003 -10.9633 -8.9671 -8.8015 -8.3606 -7.2295 -7.0842 -6.5487 -6.4801 -6.0167 -5.9212 -5.3116 -4.5828 -4.3509 -4.2851 -3.3637 -2.4737 -1.6916 k = 0.2604 0.3334-0.1013 ( 18061 PWs) bands (ev): -17.9262 -16.5531 -15.3639 -14.5420 -13.9522 -11.6946 -11.3120 -10.9624 -8.9516 -8.7604 -8.4367 -7.2366 -7.1172 -6.4976 -6.4695 -6.0839 -5.9079 -5.2943 -4.5244 -4.3839 -4.3043 -3.3806 -2.4365 -1.6595 k = 0.2692-0.6711 0.2005 ( 18056 PWs) bands (ev): -17.9152 -16.5375 -15.4056 -14.5655 -13.9652 -11.6619 -11.3168 -10.8914 -8.8799 -8.7316 -8.5061 -7.3166 -7.1288 -6.5102 -6.4612 -6.1318 -5.9469 -5.2808 -4.4994 -4.4153 -4.3064 -3.2155 -2.4114 -1.6382 k = 0.2724-0.6743 0.4914 ( 18012 PWs) bands (ev): -17.9115 -16.5510 -15.4062 -14.5396 -13.9670 -11.6937 -11.3120 -10.8904 -8.9066 -8.7617 -8.4331 -7.3071 -7.1043 -6.5250 -6.4841 -6.0756 -5.9707 -5.2975 -4.5337 -4.4227 -4.2581 -3.1921 -2.4589 -1.6706 k = 0.2627-0.6646-0.3814 ( 18072 PWs) bands (ev): -17.9101 -16.5603 -15.4039 -14.5146 -13.9748 -11.7337 -11.3008 -10.8872 -8.9199 -8.8024 -8.3550 -7.3128 -7.0745 -6.5450 -6.5206 -6.0368 -5.9226 -5.3156 -4.5956 -4.4320 -4.2417 -3.2177 -2.4848 -1.6311 k = 0.2659-0.6679-0.0905 ( 18058 PWs) bands (ev): -17.9138 -16.5469 -15.4032 -14.5404 -13.9730 -11.6982 -11.3105 -10.8875 -8.9014 -8.7567 -8.4376 -7.3218 -7.1069 -6.5188 -6.4816 -6.0855 -5.9243 -5.3067 -4.5318 -4.4358 -4.2964 -3.2367 -2.4426 -1.5972 k =-0.5309 0.0071-0.3864 ( 17996 PWs) bands (ev): -17.9387 -16.5507 -15.3277 -14.5718 -13.9227 -11.6387 -11.3175 -11.0371 -8.9633 -8.7703 -8.5390 -7.1764 -7.1681 -6.4341 -6.4302 -6.1145 -5.8445 -5.2128 -4.5469 -4.4151 -4.2453 -3.4396 -2.4113 -1.8197 k =-0.5277 0.0039-0.0955 ( 18033 PWs) bands (ev): -17.9371 -16.5608 -15.3252 -14.5449 -13.9296 -11.6860 -11.3093 -11.0354 -8.9913 -8.7820 -8.4520 -7.1661 -7.1437 -6.4816 -6.4379 -6.0611 -5.8497 -5.2656 -4.5448 -4.4127 -4.2645 -3.4638 -2.4367 -1.7725 k =-0.5374 0.0135-0.9683 ( 18076 PWs) bands (ev): -17.9355 -16.5709 -15.3226 -14.5177 -13.9367 -11.7345 -11.2980 -11.0352 -9.0110 -8.8013 -8.3651 -7.1623 -7.1006 -6.5490 -6.4438 -6.0128 -5.8430 -5.3101 -4.5725 -4.3995 -4.2762 -3.4850 -2.4625 -1.7256 k =-0.5328 0.3409-0.3901 ( 18056 PWs) bands (ev): -17.9265 -16.5451 -15.3680 -14.5684 -13.9425 -11.6482 -11.3187 -10.9663 -8.9231 -8.7516 -8.5216 -7.2337 -7.1526 -6.4738 -6.4477 -6.1216 -5.9279 -5.2449 -4.5158 -4.3311 -4.3250 -3.3341 -2.4143 -1.7437 k =-0.5296 0.3376-0.0991 ( 18039 PWs) bands (ev): -17.9251 -16.5545 -15.3652 -14.5431 -13.9504 -11.6878 -11.3092 -10.9652 -8.9391 -8.7775 -8.4549 -7.2295 -7.1317 -6.4826 -6.4784 -6.0472 -5.9238 -5.2727 -4.5485 -4.3494 -4.3278 -3.3617 -2.4420 -1.6962 k =-0.5392 0.3473-0.9720 ( 18070 PWs) bands (ev): -17.9235 -16.5646 -15.3629 -14.5162 -13.9573 -11.7348 -11.2993 -10.9616 -8.9647 -8.7990 -8.3629 -7.2357 -7.0842 -6.5480 -6.4817 -6.0223 -5.8981 -5.3153 -4.5836 -4.3577 -4.2977 -3.3816 -2.4683 -1.6555 k =-0.5272-0.6605-0.3792 ( 18056 PWs) bands (ev): -17.9141 -16.5395 -15.4071 -14.5652 -13.9624 -11.6600 -11.3171 -10.8933 -8.8820 -8.7341 -8.5041 -7.3086 -7.1279 -6.5146 -6.4624 -6.1339 -5.9658 -5.2754 -4.4980 -4.4101 -4.2861 -3.1903 -2.4203 -1.6744 k =-0.5240-0.6637-0.0883 ( 18038 PWs) bands (ev): -17.9126 -16.5489 -15.4047 -14.5402 -13.9701 -11.6961 -11.3114 -10.8890 -8.9029 -8.7595 -8.4361 -7.3137 -7.1064 -6.5225 -6.4841 -6.0798 -5.9506 -5.3023 -4.5320 -4.4237 -4.2791 -3.2156 -2.4476 -1.6338 k =-0.5337-0.6540-0.9611 ( 18044 PWs) bands (ev): -17.9111 -16.5582 -15.4022 -14.5149 -13.9778 -11.7361 -11.2997 -10.8858 -8.9165 -8.7998 -8.3571 -7.3193 -7.0761 -6.5446 -6.5182 -6.0438 -5.8992 -5.3191 -4.5973 -4.4338 -4.2611 -3.2361 -2.4769 -1.5929 k =-0.0051 0.3370-0.2946 ( 18068 PWs) bands (ev): -17.9251 -16.5552 -15.3655 -14.5415 -13.9494 -11.6924 -11.3129 -10.9647 -8.9538 -8.7628 -8.4338 -7.2290 -7.1170 -6.5000 -6.4688 -6.0827 -5.9258 -5.2906 -4.5266 -4.3578 -4.3103 -3.3651 -2.4408 -1.6930 k =-0.2673 0.3373-0.1968 ( 18058 PWs) bands (ev): -17.9277 -16.5429 -15.3661 -14.5688 -13.9455 -11.6502 -11.3180 -10.9674 -8.9176 -8.7493 -8.5242 -7.2295 -7.1544 -6.4774 -6.4460 -6.1134 -5.9152 -5.2460 -4.5181 -4.3655 -4.3273 -3.3629 -2.4086 -1.6974 k =-0.2705 0.3405-0.4878 ( 18058 PWs) bands (ev): -17.9239 -16.5573 -15.3673 -14.5411 -13.9464 -11.6903 -11.3138 -10.9641 -8.9574 -8.7652 -8.4323 -7.2318 -7.1152 -6.4997 -6.4701 -6.0836 -5.9434 -5.2904 -4.5266 -4.3359 -4.2945 -3.3369 -2.4484 -1.7353 k =-0.2609 0.3309 0.3851 ( 18053 PWs) bands (ev): -17.9224 -16.5666 -15.3646 -14.5155 -13.9543 -11.7326 -11.3001 -10.9610 -8.9684 -8.8011 -8.3609 -7.2385 -7.0809 -6.5483 -6.4810 -6.0162 -5.9182 -5.3162 -4.5819 -4.3448 -4.2811 -3.3612 -2.4737 -1.6969 k =-0.2641 0.3341 0.0941 ( 18061 PWs) bands (ev): -17.9262 -16.5525 -15.3635 -14.5435 -13.9535 -11.6902 -11.3082 -10.9637 -8.9367 -8.7748 -8.4566 -7.2364 -7.1304 -6.4833 -6.4766 -6.0463 -5.9020 -5.2778 -4.5488 -4.3802 -4.3251 -3.3829 -2.4391 -1.6580 k = 0.5259 0.3299 0.0919 ( 18039 PWs) bands (ev): -17.9249 -16.5551 -15.3656 -14.5416 -13.9493 -11.6926 -11.3130 -10.9614 -8.9552 -8.7626 -8.4349 -7.2390 -7.1155 -6.4974 -6.4706 -6.0827 -5.9280 -5.2941 -4.5239 -4.3477 -4.3011 -3.3577 -2.4396 -1.7030 highest occupied level (ev): -1.5929 ! total energy = -122.81051295 Ry Harris-Foulkes estimate = -122.81051286 Ry estimated scf accuracy < 0.00000007 Ry The total energy is the sum of the following terms: one-electron contribution = -212.03757425 Ry hartree contribution = 116.97852525 Ry xc contribution = -39.98745909 Ry ewald contribution = 12.23599513 Ry convergence has been achieved in 14 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00160651 0.00095297 0.00012673 atom 2 type 1 force = -0.00019272 0.00225586 0.00585914 atom 3 type 1 force = 0.00237302 0.00581775 0.00311040 atom 4 type 1 force = 0.00468517 0.00218213 -0.00793929 atom 5 type 1 force = -0.00346056 -0.00447297 0.00196069 atom 6 type 2 force = 0.00168184 -0.00357430 -0.00949112 atom 7 type 2 force = -0.00015127 -0.00473928 -0.00549799 atom 8 type 2 force = 0.00382654 0.00235872 -0.00444393 atom 9 type 2 force = -0.00168496 -0.00321262 -0.00082328 atom 10 type 1 force = -0.00160651 -0.00095297 -0.00012673 atom 11 type 1 force = 0.00019272 -0.00225586 -0.00585914 atom 12 type 1 force = -0.00237302 -0.00581775 -0.00311040 atom 13 type 1 force = -0.00468517 -0.00218213 0.00793929 atom 14 type 1 force = 0.00346056 0.00447297 -0.00196069 atom 15 type 2 force = -0.00168184 0.00357430 0.00949112 atom 16 type 2 force = 0.00015127 0.00473928 0.00549799 atom 17 type 2 force = -0.00382654 -0.00235872 0.00444393 atom 18 type 2 force = 0.00168496 0.00321262 0.00082328 Total force = 0.029321 Total SCF correction = 0.000513 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -12.19 -0.00005371 0.00003259 -0.00001138 -7.90 4.79 -1.67 0.00003259 -0.00004530 -0.00006031 4.79 -6.66 -8.87 -0.00001138 -0.00006031 -0.00014956 -1.67 -8.87 -22.00 number of scf cycles = 9 number of bfgs steps = 8 enthalpy old = -122.8058506546 Ry enthalpy new = -122.8105129470 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.2226727619 bohr new conv_thr = 0.0000004662 Ry new unit-cell volume = 1983.59989 a.u.^3 ( 293.93917 Ang^3 ) CELL_PARAMETERS (alat= 15.02417331) 0.928188844 0.011756177 -0.016661210 0.009162096 0.739716976 0.009849430 -0.621958486 0.003413528 0.863334705 ATOMIC_POSITIONS (crystal) C 0.122392674 0.002999999 0.352671844 C 0.150599913 0.150576032 0.242289260 C 0.060818595 0.101979055 0.043359261 C 0.086984029 0.249678288 -0.073664503 C 0.002275943 -0.199195854 0.266407009 H 0.192820310 0.039945299 0.506002461 H 0.242656132 0.306732949 0.307827358 H 0.177862447 0.404326660 -0.005875813 H -0.017378759 -0.314259114 0.355661770 C -0.122392674 -0.002999999 -0.352671844 C -0.150599913 -0.150576032 -0.242289260 C -0.060818595 -0.101979055 -0.043359261 C -0.086984029 -0.249678288 0.073664503 C -0.002275943 0.199195854 -0.266407009 H -0.192820310 -0.039945299 -0.506002461 H -0.242656132 -0.306732949 -0.307827358 H -0.177862447 -0.404326660 0.005875813 H 0.017378759 0.314259114 -0.355661770 Writing output data file oxalic.save Check: negative starting charge= -0.000143 NEW-OLD atomic charge density approx. for the potential negative rho (up, down): 5.658E-03 0.000E+00 extrapolated charge 45.84860, renormalised to 48.00000 total cpu time spent up to now is 1003.8 secs per-process dynamical memory: 32.4 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 8.0 negative rho (up, down): 2.214E-03 0.000E+00 total cpu time spent up to now is 1028.8 secs total energy = -122.47251052 Ry Harris-Foulkes estimate = -130.66086552 Ry estimated scf accuracy < 0.28722292 Ry iteration # 2 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 5.98E-04, avg # of iterations = 4.0 negative rho (up, down): 6.595E-04 0.000E+00 total cpu time spent up to now is 1042.2 secs total energy = -122.83181051 Ry Harris-Foulkes estimate = -122.96854974 Ry estimated scf accuracy < 0.43618371 Ry iteration # 3 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 5.98E-04, avg # of iterations = 2.0 negative rho (up, down): 2.510E-04 0.000E+00 total cpu time spent up to now is 1049.6 secs total energy = -122.82394866 Ry Harris-Foulkes estimate = -122.85505909 Ry estimated scf accuracy < 0.11674320 Ry iteration # 4 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.43E-04, avg # of iterations = 2.4 negative rho (up, down): 1.017E-04 0.000E+00 total cpu time spent up to now is 1056.6 secs total energy = -122.82079437 Ry Harris-Foulkes estimate = -122.82949823 Ry estimated scf accuracy < 0.04884235 Ry iteration # 5 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.02E-04, avg # of iterations = 3.0 negative rho (up, down): 5.121E-05 0.000E+00 total cpu time spent up to now is 1063.7 secs total energy = -122.82035605 Ry Harris-Foulkes estimate = -122.82284655 Ry estimated scf accuracy < 0.02919835 Ry iteration # 6 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 6.08E-05, avg # of iterations = 1.0 total cpu time spent up to now is 1070.3 secs total energy = -122.80988061 Ry Harris-Foulkes estimate = -122.82084779 Ry estimated scf accuracy < 0.02406998 Ry iteration # 7 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 5.01E-05, avg # of iterations = 2.2 total cpu time spent up to now is 1079.0 secs total energy = -122.81586444 Ry Harris-Foulkes estimate = -122.81605969 Ry estimated scf accuracy < 0.00132856 Ry iteration # 8 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.77E-06, avg # of iterations = 4.0 total cpu time spent up to now is 1089.8 secs total energy = -122.81706435 Ry Harris-Foulkes estimate = -122.81653264 Ry estimated scf accuracy < 0.00145466 Ry iteration # 9 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.77E-06, avg # of iterations = 2.0 total cpu time spent up to now is 1097.0 secs total energy = -122.81608450 Ry Harris-Foulkes estimate = -122.81715132 Ry estimated scf accuracy < 0.00333547 Ry iteration # 10 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.77E-06, avg # of iterations = 4.0 total cpu time spent up to now is 1106.6 secs total energy = -122.81605797 Ry Harris-Foulkes estimate = -122.81638196 Ry estimated scf accuracy < 0.00058232 Ry iteration # 11 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.21E-06, avg # of iterations = 2.0 total cpu time spent up to now is 1115.2 secs total energy = -122.81618609 Ry Harris-Foulkes estimate = -122.81615875 Ry estimated scf accuracy < 0.00000677 Ry iteration # 12 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.41E-08, avg # of iterations = 4.0 total cpu time spent up to now is 1128.7 secs total energy = -122.81619032 Ry Harris-Foulkes estimate = -122.81619215 Ry estimated scf accuracy < 0.00001488 Ry iteration # 13 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.41E-08, avg # of iterations = 4.0 total cpu time spent up to now is 1139.9 secs total energy = -122.81619408 Ry Harris-Foulkes estimate = -122.81619351 Ry estimated scf accuracy < 0.00000072 Ry iteration # 14 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.51E-09, avg # of iterations = 2.9 total cpu time spent up to now is 1148.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18087 PWs) bands (ev): -17.7680 -16.3702 -15.1516 -14.4028 -13.7625 -11.4626 -11.1554 -10.8716 -8.7741 -8.6108 -8.3964 -7.0078 -6.9783 -6.2723 -6.2598 -5.9474 -5.6394 -5.0215 -4.4133 -4.2924 -4.0958 -3.3373 -2.2364 -1.5760 k = 0.0053-0.0040 0.2934 ( 18077 PWs) bands (ev): -17.7630 -16.3876 -15.1533 -14.3690 -13.7635 -11.5116 -11.1490 -10.8690 -8.8194 -8.6264 -8.2915 -6.9861 -6.9665 -6.3231 -6.2570 -5.9124 -5.6650 -5.0823 -4.4011 -4.2484 -4.0904 -3.3144 -2.2625 -1.6230 k =-0.0106 0.0079-0.5868 ( 18062 PWs) bands (ev): -17.7582 -16.4049 -15.1546 -14.3351 -13.7643 -11.5621 -11.1393 -10.8667 -8.8491 -8.6534 -8.1896 -6.9870 -6.9152 -6.4027 -6.2542 -5.8678 -5.6880 -5.1322 -4.4303 -4.1908 -4.0756 -3.2780 -2.3014 -1.6665 k =-0.0044 0.3381-0.0045 ( 18077 PWs) bands (ev): -17.7529 -16.3631 -15.2006 -14.3977 -13.7867 -11.4764 -11.1545 -10.7853 -8.7296 -8.5879 -8.3756 -7.0661 -6.9775 -6.3005 -6.2888 -5.9650 -5.7241 -5.0643 -4.3711 -4.2403 -4.1316 -3.2253 -2.2319 -1.5012 k = 0.0010 0.3341 0.2889 ( 18068 PWs) bands (ev): -17.7483 -16.3798 -15.2019 -14.3661 -13.7892 -11.5155 -11.1479 -10.7826 -8.7606 -8.6197 -8.2960 -7.0701 -6.9484 -6.3216 -6.3038 -5.8983 -5.7468 -5.0959 -4.4047 -4.1811 -4.1388 -3.2003 -2.2690 -1.5494 k =-0.0150 0.3460-0.5913 ( 18062 PWs) bands (ev): -17.7435 -16.3969 -15.2032 -14.3328 -13.7900 -11.5630 -11.1403 -10.7825 -8.7931 -8.6509 -8.1869 -7.0597 -6.8955 -6.4012 -6.3051 -5.8584 -5.7738 -5.1332 -4.4424 -4.1751 -4.0716 -3.1720 -2.3158 -1.5830 k = 0.0087-0.6762 0.0090 ( 18036 PWs) bands (ev): -17.7375 -16.3564 -15.2480 -14.3930 -13.8111 -11.4935 -11.1499 -10.6956 -8.6833 -8.5676 -8.3541 -7.1671 -6.9479 -6.3371 -6.3082 -5.9891 -5.7495 -5.1057 -4.3540 -4.2713 -4.1370 -3.0640 -2.2323 -1.4343 k = 0.0140-0.6801 0.3024 ( 18048 PWs) bands (ev): -17.7329 -16.3728 -15.2494 -14.3620 -13.8136 -11.5268 -11.1486 -10.6951 -8.7172 -8.5980 -8.2732 -7.1558 -6.9208 -6.3601 -6.3218 -5.9350 -5.7758 -5.1235 -4.3859 -4.2655 -4.1019 -3.0414 -2.2771 -1.4738 k =-0.0019-0.6682-0.5779 ( 18040 PWs) bands (ev): -17.7283 -16.3890 -15.2505 -14.3312 -13.8154 -11.5655 -11.1402 -10.6948 -8.7351 -8.6524 -8.1799 -7.1449 -6.8833 -6.3983 -6.3579 -5.8741 -5.7797 -5.1326 -4.4567 -4.2752 -4.0261 -3.0129 -2.3321 -1.5112 k = 0.2729-0.0060 0.1967 ( 18051 PWs) bands (ev): -17.7662 -16.3730 -15.1542 -14.4019 -13.7584 -11.4600 -11.1562 -10.8707 -8.7806 -8.6138 -8.3932 -7.0085 -6.9811 -6.2741 -6.2524 -5.9600 -5.6540 -5.0204 -4.4050 -4.2713 -4.0769 -3.3114 -2.2333 -1.6301 k = 0.2783-0.0100 0.4901 ( 18062 PWs) bands (ev): -17.7614 -16.3905 -15.1557 -14.3682 -13.7594 -11.5088 -11.1502 -10.8679 -8.8244 -8.6295 -8.2896 -6.9877 -6.9691 -6.3249 -6.2506 -5.9238 -5.6791 -5.0810 -4.3997 -4.2256 -4.0708 -3.2791 -2.2688 -1.6755 k = 0.2623 0.0019-0.3902 ( 18095 PWs) bands (ev): -17.7598 -16.4020 -15.1524 -14.3361 -13.7682 -11.5652 -11.1380 -10.8671 -8.8447 -8.6507 -8.1922 -6.9855 -6.9175 -6.4019 -6.2577 -5.8626 -5.6756 -5.1307 -4.4305 -4.2103 -4.0869 -3.3102 -2.2915 -1.6212 k = 0.2676-0.0020-0.0968 ( 18077 PWs) bands (ev): -17.7646 -16.3848 -15.1508 -14.3701 -13.7673 -11.5144 -11.1479 -10.8690 -8.8140 -8.6235 -8.2950 -6.9796 -6.9730 -6.3226 -6.2608 -5.9059 -5.6526 -5.0808 -4.4009 -4.2743 -4.1008 -3.3350 -2.2622 -1.5748 k = 0.2686 0.3321 0.1922 ( 18058 PWs) bands (ev): -17.7513 -16.3661 -15.2030 -14.3970 -13.7828 -11.4741 -11.1549 -10.7839 -8.7363 -8.5912 -8.3723 -7.0708 -6.9755 -6.2983 -6.2885 -5.9717 -5.7439 -5.0629 -4.3670 -4.1965 -4.1301 -3.1954 -2.2326 -1.5562 k = 0.2739 0.3281 0.4856 ( 18058 PWs) bands (ev): -17.7466 -16.3827 -15.2043 -14.3655 -13.7851 -11.5125 -11.1491 -10.7845 -8.7631 -8.6233 -8.2939 -7.0618 -6.9502 -6.3232 -6.3033 -5.9038 -5.7687 -5.0892 -4.4048 -4.1659 -4.1211 -3.1691 -2.2792 -1.5925 k = 0.2580 0.3400-0.3947 ( 18053 PWs) bands (ev): -17.7449 -16.3941 -15.2011 -14.3335 -13.7938 -11.5659 -11.1391 -10.7830 -8.7884 -8.6477 -8.1895 -7.0562 -6.8999 -6.4007 -6.3059 -5.8647 -5.7513 -5.1320 -4.4430 -4.1812 -4.0985 -3.2041 -2.3016 -1.5366 k = 0.2633 0.3361-0.1012 ( 18061 PWs) bands (ev): -17.7496 -16.3776 -15.1999 -14.3654 -13.7915 -11.5235 -11.1509 -10.7817 -8.7725 -8.6002 -8.2753 -7.0646 -6.9379 -6.3402 -6.2966 -5.9410 -5.7353 -5.1123 -4.3768 -4.2215 -4.1181 -3.2235 -2.2621 -1.4989 k = 0.2817-0.6822 0.2056 ( 18056 PWs) bands (ev): -17.7359 -16.3592 -15.2503 -14.3924 -13.8076 -11.4911 -11.1503 -10.6982 -8.6865 -8.5709 -8.3515 -7.1572 -6.9473 -6.3433 -6.3095 -5.9897 -5.7762 -5.0993 -4.3485 -4.2506 -4.1281 -3.0388 -2.2367 -1.4770 k = 0.2870-0.6861 0.4990 ( 18012 PWs) bands (ev): -17.7313 -16.3756 -15.2514 -14.3615 -13.8097 -11.5241 -11.1494 -10.6971 -8.7183 -8.6019 -8.2712 -7.1458 -6.9202 -6.3638 -6.3260 -5.9298 -5.8054 -5.1175 -4.3865 -4.2610 -4.0701 -3.0105 -2.2907 -1.5148 k = 0.2710-0.6742-0.3812 ( 18072 PWs) bands (ev): -17.7297 -16.3863 -15.2483 -14.3319 -13.8195 -11.5686 -11.1391 -10.6930 -8.7315 -8.6489 -8.1826 -7.1531 -6.8859 -6.3975 -6.3553 -5.8827 -5.7521 -5.1373 -4.4569 -4.2721 -4.0553 -3.0410 -2.3151 -1.4698 k = 0.2764-0.6782-0.0878 ( 18058 PWs) bands (ev): -17.7343 -16.3701 -15.2472 -14.3628 -13.8174 -11.5297 -11.1480 -10.6931 -8.7119 -8.5950 -8.2769 -7.1639 -6.9231 -6.3564 -6.3220 -5.9413 -5.7494 -5.1287 -4.3845 -4.2783 -4.1164 -3.0633 -2.2690 -1.4300 k =-0.5459 0.0120-0.3933 ( 17996 PWs) bands (ev): -17.7645 -16.3758 -15.1567 -14.4010 -13.7544 -11.4573 -11.1570 -10.8699 -8.7870 -8.6169 -8.3898 -7.0049 -6.9886 -6.2745 -6.2456 -5.9751 -5.6652 -5.0192 -4.3988 -4.2521 -4.0562 -3.2791 -2.2365 -1.6843 k =-0.5406 0.0080-0.0999 ( 18033 PWs) bands (ev): -17.7628 -16.3875 -15.1533 -14.3693 -13.7632 -11.5117 -11.1493 -10.8677 -8.8192 -8.6266 -8.2930 -6.9877 -6.9686 -6.3246 -6.2545 -5.9147 -5.6697 -5.0795 -4.3988 -4.2473 -4.0816 -3.3078 -2.2619 -1.6286 k =-0.5565 0.0199-0.9802 ( 18076 PWs) bands (ev): -17.7611 -16.3991 -15.1500 -14.3371 -13.7720 -11.5682 -11.1366 -10.8675 -8.8402 -8.6479 -8.1948 -6.9818 -6.9215 -6.4005 -6.2608 -5.8597 -5.6599 -5.1293 -4.4318 -4.2330 -4.0990 -3.3320 -2.2884 -1.5730 k =-0.5503 0.3501-0.3978 ( 18056 PWs) bands (ev): -17.7496 -16.3688 -15.2053 -14.3963 -13.7791 -11.4715 -11.1555 -10.7869 -8.7389 -8.5945 -8.3694 -7.0611 -6.9765 -6.2990 -6.2915 -5.9818 -5.7608 -5.0567 -4.3656 -4.1521 -4.1447 -3.1680 -2.2411 -1.5973 k =-0.5449 0.3461-0.1044 ( 18039 PWs) bands (ev): -17.7481 -16.3798 -15.2018 -14.3663 -13.7891 -11.5152 -11.1483 -10.7853 -8.7562 -8.6202 -8.2974 -7.0563 -6.9541 -6.3214 -6.3090 -5.8997 -5.7548 -5.0892 -4.4038 -4.1785 -4.1441 -3.2017 -2.2680 -1.5418 k =-0.5609 0.3580-0.9846 ( 18070 PWs) bands (ev): -17.7464 -16.3913 -15.1987 -14.3345 -13.7979 -11.5692 -11.1378 -10.7808 -8.7854 -8.6443 -8.1925 -7.0638 -6.8998 -6.3998 -6.3077 -5.8715 -5.7232 -5.1363 -4.4441 -4.1925 -4.1106 -3.2244 -2.2950 -1.4947 k =-0.5372-0.6642-0.3844 ( 18056 PWs) bands (ev): -17.7344 -16.3620 -15.2524 -14.3919 -13.8040 -11.4890 -11.1503 -10.7007 -8.6892 -8.5742 -8.3490 -7.1473 -6.9463 -6.3490 -6.3108 -5.9931 -5.7989 -5.0925 -4.3463 -4.2445 -4.1024 -3.0082 -2.2488 -1.5189 k =-0.5319-0.6681-0.0909 ( 18038 PWs) bands (ev): -17.7327 -16.3728 -15.2492 -14.3623 -13.8137 -11.5270 -11.1489 -10.6951 -8.7134 -8.5989 -8.2750 -7.1540 -6.9228 -6.3604 -6.3261 -5.9345 -5.7816 -5.1233 -4.3843 -4.2620 -4.0958 -3.0386 -2.2751 -1.4727 k =-0.5478-0.6562-0.9712 ( 18044 PWs) bands (ev): -17.7311 -16.3836 -15.2460 -14.3324 -13.8234 -11.5717 -11.1378 -10.6913 -8.7274 -8.6454 -8.1854 -7.1611 -6.8878 -6.3968 -6.3522 -5.8917 -5.7233 -5.1414 -4.4592 -4.2753 -4.0785 -3.0619 -2.3052 -1.4255 k =-0.0097 0.3421-0.2979 ( 18068 PWs) bands (ev): -17.7481 -16.3804 -15.2021 -14.3644 -13.7878 -11.5206 -11.1519 -10.7848 -8.7752 -8.6034 -8.2715 -7.0553 -6.9376 -6.3423 -6.2964 -5.9392 -5.7571 -5.1079 -4.3791 -4.1912 -4.1246 -3.2060 -2.2673 -1.5376 k =-0.2773 0.3441-0.2011 ( 18058 PWs) bands (ev): -17.7512 -16.3659 -15.2028 -14.3969 -13.7830 -11.4739 -11.1550 -10.7881 -8.7322 -8.5911 -8.3726 -7.0561 -6.9786 -6.3032 -6.2898 -5.9714 -5.7456 -5.0581 -4.3684 -4.1963 -4.1458 -3.2034 -2.2332 -1.5427 k =-0.2826 0.3481-0.4946 ( 18058 PWs) bands (ev): -17.7465 -16.3833 -15.2044 -14.3638 -13.7841 -11.5180 -11.1528 -10.7840 -8.7795 -8.6068 -8.2696 -7.0585 -6.9354 -6.3427 -6.2978 -5.9402 -5.7786 -5.1076 -4.3786 -4.1625 -4.1075 -3.1714 -2.2780 -1.5875 k =-0.2667 0.3361 0.3857 ( 18053 PWs) bands (ev): -17.7449 -16.3940 -15.2009 -14.3336 -13.7940 -11.5662 -11.1388 -10.7803 -8.7900 -8.6473 -8.1900 -7.0671 -6.8954 -6.4002 -6.3074 -5.8638 -5.7475 -5.1376 -4.4417 -4.1735 -4.0942 -3.2006 -2.3020 -1.5438 k =-0.2720 0.3401 0.0923 ( 18061 PWs) bands (ev): -17.7497 -16.3770 -15.1994 -14.3670 -13.7931 -11.5182 -11.1471 -10.7834 -8.7535 -8.6166 -8.2995 -7.0647 -6.9522 -6.3192 -6.3098 -5.8986 -5.7278 -5.0956 -4.4045 -4.2167 -4.1405 -3.2265 -2.2650 -1.4971 k = 0.5362 0.3301 0.0954 ( 18039 PWs) bands (ev): -17.7479 -16.3804 -15.2022 -14.3647 -13.7878 -11.5209 -11.1520 -10.7806 -8.7767 -8.6034 -8.2732 -7.0674 -6.9359 -6.3407 -6.2979 -5.9391 -5.7600 -5.1120 -4.3756 -4.1770 -4.1144 -3.1961 -2.2658 -1.5506 highest occupied level (ev): -1.4255 ! total energy = -122.81619427 Ry Harris-Foulkes estimate = -122.81619420 Ry estimated scf accuracy < 0.00000011 Ry The total energy is the sum of the following terms: one-electron contribution = -202.95447256 Ry hartree contribution = 112.72471918 Ry xc contribution = -39.97405757 Ry ewald contribution = 7.38761669 Ry convergence has been achieved in 14 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00135844 -0.00423607 0.00075860 atom 2 type 1 force = 0.00221219 0.00469842 0.00381991 atom 3 type 1 force = 0.00025949 0.00166339 0.00278317 atom 4 type 1 force = 0.00584545 0.00548423 -0.00563491 atom 5 type 1 force = -0.00173158 -0.00030734 0.00384921 atom 6 type 2 force = 0.00251685 -0.00376670 -0.01200202 atom 7 type 2 force = -0.00110443 -0.00812519 -0.00759945 atom 8 type 2 force = 0.00443529 0.00101203 -0.00713082 atom 9 type 2 force = -0.00160821 -0.00318563 -0.00145020 atom 10 type 1 force = 0.00135844 0.00423607 -0.00075860 atom 11 type 1 force = -0.00221219 -0.00469842 -0.00381991 atom 12 type 1 force = -0.00025949 -0.00166339 -0.00278317 atom 13 type 1 force = -0.00584545 -0.00548423 0.00563491 atom 14 type 1 force = 0.00173158 0.00030734 -0.00384921 atom 15 type 2 force = -0.00251685 0.00376670 0.01200202 atom 16 type 2 force = 0.00110443 0.00812519 0.00759945 atom 17 type 2 force = -0.00443529 -0.00101203 0.00713082 atom 18 type 2 force = 0.00160821 0.00318563 0.00145020 Total force = 0.033537 Total SCF correction = 0.000561 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -12.15 -0.00003491 0.00002768 -0.00001129 -5.14 4.07 -1.66 0.00002768 -0.00004350 -0.00008431 4.07 -6.40 -12.40 -0.00001129 -0.00008431 -0.00016930 -1.66 -12.40 -24.90 number of scf cycles = 10 number of bfgs steps = 9 enthalpy old = -122.8105129470 Ry enthalpy new = -122.8161942650 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.3361871366 bohr new conv_thr = 0.0000005681 Ry new unit-cell volume = 1852.20132 a.u.^3 ( 274.46792 Ang^3 ) CELL_PARAMETERS (alat= 15.02417331) 0.896522398 0.021946312 -0.026282282 0.017127099 0.725640011 0.011474791 -0.609523275 -0.001361561 0.858103784 ATOMIC_POSITIONS (crystal) C 0.123993459 0.003688655 0.356318688 C 0.153318839 0.153668664 0.245348591 C 0.061891825 0.103131754 0.044078145 C 0.089125106 0.252896850 -0.073616040 C 0.001984714 -0.201074431 0.268976601 H 0.195565994 0.040949035 0.511359062 H 0.246780984 0.311915150 0.311961621 H 0.180996563 0.408966964 -0.004032398 H -0.017848978 -0.318017692 0.358887920 C -0.123993459 -0.003688655 -0.356318688 C -0.153318839 -0.153668664 -0.245348591 C -0.061891825 -0.103131754 -0.044078145 C -0.089125106 -0.252896850 0.073616040 C -0.001984714 0.201074431 -0.268976601 H -0.195565994 -0.040949035 -0.511359062 H -0.246780984 -0.311915150 -0.311961621 H -0.180996563 -0.408966964 0.004032398 H 0.017848978 0.318017692 -0.358887920 Writing output data file oxalic.save NEW-OLD atomic charge density approx. for the potential negative rho (up, down): 1.201E-02 0.000E+00 extrapolated charge 44.59483, renormalised to 48.00000 total cpu time spent up to now is 1150.7 secs per-process dynamical memory: 32.4 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 11.5 negative rho (up, down): 5.446E-03 0.000E+00 total cpu time spent up to now is 1179.5 secs total energy = -122.08860860 Ry Harris-Foulkes estimate = -134.40789773 Ry estimated scf accuracy < 0.64481446 Ry iteration # 2 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.34E-03, avg # of iterations = 4.4 negative rho (up, down): 1.673E-03 0.000E+00 total cpu time spent up to now is 1193.3 secs total energy = -122.86960234 Ry Harris-Foulkes estimate = -123.19112564 Ry estimated scf accuracy < 0.98652707 Ry iteration # 3 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.34E-03, avg # of iterations = 2.0 negative rho (up, down): 5.856E-04 0.000E+00 total cpu time spent up to now is 1201.0 secs total energy = -122.85340417 Ry Harris-Foulkes estimate = -122.92587941 Ry estimated scf accuracy < 0.25977215 Ry iteration # 4 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 5.41E-04, avg # of iterations = 2.9 negative rho (up, down): 3.522E-04 0.000E+00 total cpu time spent up to now is 1208.1 secs total energy = -122.85350940 Ry Harris-Foulkes estimate = -122.86690912 Ry estimated scf accuracy < 0.11051689 Ry iteration # 5 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.30E-04, avg # of iterations = 1.9 negative rho (up, down): 2.078E-05 0.000E+00 total cpu time spent up to now is 1214.9 secs total energy = -122.81809294 Ry Harris-Foulkes estimate = -122.85661406 Ry estimated scf accuracy < 0.08324548 Ry iteration # 6 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.73E-04, avg # of iterations = 2.0 total cpu time spent up to now is 1222.9 secs total energy = -122.81415899 Ry Harris-Foulkes estimate = -122.82543789 Ry estimated scf accuracy < 0.02520045 Ry iteration # 7 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 5.25E-05, avg # of iterations = 3.6 total cpu time spent up to now is 1232.5 secs total energy = -122.82171330 Ry Harris-Foulkes estimate = -122.82130536 Ry estimated scf accuracy < 0.00161951 Ry iteration # 8 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 3.37E-06, avg # of iterations = 3.8 total cpu time spent up to now is 1242.0 secs total energy = -122.82186664 Ry Harris-Foulkes estimate = -122.82205467 Ry estimated scf accuracy < 0.00196195 Ry iteration # 9 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 3.37E-06, avg # of iterations = 2.0 total cpu time spent up to now is 1249.9 secs total energy = -122.82210205 Ry Harris-Foulkes estimate = -122.82202258 Ry estimated scf accuracy < 0.00032234 Ry iteration # 10 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 6.72E-07, avg # of iterations = 3.0 total cpu time spent up to now is 1257.6 secs total energy = -122.82197328 Ry Harris-Foulkes estimate = -122.82212668 Ry estimated scf accuracy < 0.00030758 Ry iteration # 11 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 6.41E-07, avg # of iterations = 3.2 total cpu time spent up to now is 1266.8 secs total energy = -122.82204582 Ry Harris-Foulkes estimate = -122.82203715 Ry estimated scf accuracy < 0.00000495 Ry iteration # 12 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.03E-08, avg # of iterations = 3.8 total cpu time spent up to now is 1277.6 secs total energy = -122.82204779 Ry Harris-Foulkes estimate = -122.82204769 Ry estimated scf accuracy < 0.00000117 Ry iteration # 13 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.43E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1287.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18087 PWs) bands (ev): -17.4917 -16.0818 -14.8513 -14.1491 -13.4627 -11.1901 -10.8655 -10.6490 -8.5060 -8.3465 -8.1358 -6.7636 -6.7214 -5.9853 -5.9731 -5.6672 -5.3335 -4.7623 -4.1655 -4.0152 -3.8275 -3.0646 -1.9801 -1.2836 k = 0.0088-0.0049 0.2976 ( 18077 PWs) bands (ev): -17.4849 -16.1055 -14.8541 -14.1053 -13.4632 -11.2512 -10.8561 -10.6459 -8.5653 -8.3611 -8.0118 -6.7343 -6.7141 -6.0283 -5.9811 -5.6266 -5.3644 -4.8377 -4.1167 -4.0019 -3.8125 -3.0368 -2.0025 -1.3474 k =-0.0177 0.0098-0.5952 ( 18062 PWs) bands (ev): -17.4781 -16.1290 -14.8564 -14.0614 -13.4634 -11.3142 -10.8425 -10.6433 -8.6014 -8.3955 -7.8901 -6.7339 -6.6543 -6.1245 -5.9767 -5.5715 -5.3917 -4.8972 -4.1462 -3.9508 -3.7849 -2.9861 -2.0450 -1.4065 k =-0.0086 0.3448-0.0056 ( 18077 PWs) bands (ev): -17.4715 -16.0723 -14.9171 -14.1422 -13.4953 -11.2085 -10.8640 -10.5390 -8.4494 -8.3153 -8.1099 -6.8235 -6.7264 -6.0364 -5.9966 -5.6851 -5.4389 -4.8168 -4.0882 -3.9618 -3.8833 -2.9410 -1.9714 -1.1987 k = 0.0002 0.3399 0.2921 ( 18068 PWs) bands (ev): -17.4649 -16.0951 -14.9194 -14.1012 -13.4977 -11.2565 -10.8557 -10.5359 -8.4894 -8.3494 -8.0195 -6.8295 -6.6917 -6.0448 -6.0243 -5.6081 -5.4667 -4.8572 -4.1095 -3.9074 -3.8903 -2.9089 -2.0091 -1.2638 k =-0.0263 0.3546-0.6008 ( 18062 PWs) bands (ev): -17.4582 -16.1181 -14.9217 -14.0584 -13.4977 -11.3148 -10.8450 -10.5363 -8.5299 -8.3903 -7.8872 -6.8153 -6.6273 -6.1250 -6.0417 -5.5597 -5.4991 -4.8996 -4.1607 -3.9194 -3.7866 -2.8702 -2.0629 -1.3083 k = 0.0172-0.6896 0.0111 ( 18036 PWs) bands (ev): -17.4505 -16.0632 -14.9803 -14.1359 -13.5282 -11.2322 -10.8567 -10.4242 -8.3888 -8.2893 -8.0833 -6.9461 -6.6894 -6.0818 -6.0244 -5.7113 -5.4581 -4.8702 -4.0739 -4.0024 -3.8906 -2.7528 -1.9694 -1.1248 k = 0.0261-0.6945 0.3087 ( 18048 PWs) bands (ev): -17.4441 -16.0854 -14.9827 -14.0959 -13.5304 -11.2713 -10.8563 -10.4239 -8.4351 -8.3206 -7.9905 -6.9308 -6.6574 -6.1056 -6.0350 -5.6532 -5.4923 -4.8905 -4.0925 -4.0191 -3.8408 -2.7239 -2.0180 -1.1770 k =-0.0005-0.6798-0.5841 ( 18040 PWs) bands (ev): -17.4375 -16.1074 -14.9847 -14.0566 -13.5314 -11.3180 -10.8458 -10.4242 -8.4554 -8.3920 -7.8769 -6.9162 -6.6112 -6.1232 -6.1089 -5.5885 -5.4870 -4.8999 -4.1830 -4.0362 -3.7376 -2.6852 -2.0830 -1.2264 k = 0.2850-0.0099 0.2024 ( 18051 PWs) bands (ev): -17.4890 -16.0863 -14.8554 -14.1478 -13.4564 -11.1861 -10.8668 -10.6478 -8.5151 -8.3513 -8.1313 -6.7649 -6.7252 -5.9803 -5.9706 -5.6863 -5.3519 -4.7605 -4.1456 -4.0016 -3.7954 -3.0325 -1.9725 -1.3558 k = 0.2939-0.0148 0.5001 ( 18062 PWs) bands (ev): -17.4822 -16.1102 -14.8579 -14.1042 -13.4569 -11.2468 -10.8582 -10.6444 -8.5721 -8.3660 -8.0093 -6.7340 -6.7202 -6.0311 -5.9724 -5.6442 -5.3811 -4.8354 -4.1118 -3.9801 -3.7809 -2.9884 -2.0100 -1.4178 k = 0.2673-0.0001-0.3928 ( 18095 PWs) bands (ev): -17.4805 -16.1245 -14.8530 -14.0629 -13.4693 -11.3192 -10.8404 -10.6435 -8.5955 -8.3911 -7.8936 -6.7327 -6.6570 -6.1228 -5.9816 -5.5628 -5.3776 -4.8948 -4.1460 -3.9714 -3.8021 -3.0307 -2.0321 -1.3466 k = 0.2762-0.0050-0.0952 ( 18077 PWs) bands (ev): -17.4873 -16.1010 -14.8503 -14.1071 -13.4690 -11.2559 -10.8547 -10.6454 -8.5581 -8.3563 -8.0168 -6.7257 -6.7230 -6.0275 -5.9860 -5.6170 -5.3493 -4.8352 -4.1184 -4.0283 -3.8312 -3.0612 -2.0052 -1.2833 k = 0.2764 0.3349 0.1969 ( 18058 PWs) bands (ev): -17.4688 -16.0768 -14.9209 -14.1413 -13.4894 -11.2051 -10.8646 -10.5371 -8.4588 -8.3206 -8.1054 -6.8296 -6.7240 -6.0327 -5.9977 -5.6955 -5.4650 -4.8144 -4.0754 -3.9126 -3.8777 -2.9020 -1.9697 -1.2719 k = 0.2853 0.3300 0.4945 ( 18058 PWs) bands (ev): -17.4623 -16.0996 -14.9231 -14.1004 -13.4913 -11.2518 -10.8575 -10.5388 -8.4924 -8.3550 -8.0166 -6.8182 -6.6949 -6.0423 -6.0285 -5.6178 -5.4943 -4.8481 -4.1098 -3.9191 -3.8335 -2.8666 -2.0223 -1.3198 k = 0.2587 0.3447-0.3983 ( 18053 PWs) bands (ev): -17.4604 -16.1137 -14.9184 -14.0594 -13.5035 -11.3194 -10.8432 -10.5369 -8.5237 -8.3853 -7.8906 -6.8106 -6.6339 -6.1245 -6.0417 -5.5714 -5.4672 -4.8978 -4.1617 -3.9210 -3.8267 -2.9143 -2.0429 -1.2474 k = 0.2676 0.3398-0.1007 ( 18061 PWs) bands (ev): -17.4671 -16.0913 -14.9162 -14.1008 -13.5018 -11.2667 -10.8593 -10.5340 -8.5063 -8.3250 -7.9929 -6.8214 -6.6806 -6.0569 -6.0246 -5.6620 -5.4511 -4.8732 -4.0800 -3.9559 -3.8665 -2.9376 -2.0021 -1.1976 k = 0.3022-0.6996 0.2136 ( 18056 PWs) bands (ev): -17.4480 -16.0675 -14.9838 -14.1352 -13.5227 -11.2289 -10.8567 -10.4280 -8.3935 -8.2940 -8.0798 -6.9326 -6.6888 -6.0907 -6.0257 -5.7125 -5.4955 -4.8614 -4.0525 -4.0021 -3.8624 -2.7203 -1.9729 -1.1801 k = 0.3111-0.7045 0.5112 ( 18012 PWs) bands (ev): -17.4414 -16.0898 -14.9859 -14.0956 -13.5243 -11.2672 -10.8575 -10.4271 -8.4363 -8.3270 -7.9878 -6.9172 -6.6570 -6.1125 -6.0396 -5.6447 -5.5340 -4.8825 -4.0965 -4.0194 -3.7859 -2.6822 -2.0368 -1.2303 k = 0.2846-0.6897-0.3817 ( 18072 PWs) bands (ev): -17.4398 -16.1032 -14.9813 -14.0574 -13.5379 -11.3229 -10.8442 -10.4214 -8.4501 -8.3864 -7.8809 -6.9276 -6.6148 -6.1220 -6.1050 -5.5980 -5.4527 -4.9056 -4.1814 -4.0274 -3.7831 -2.7225 -2.0587 -1.1734 k = 0.2934-0.6946-0.0840 ( 18058 PWs) bands (ev): -17.4463 -16.0813 -14.9791 -14.0971 -13.5365 -11.2756 -10.8557 -10.4208 -8.4271 -8.3160 -7.9959 -6.9423 -6.6606 -6.1004 -6.0350 -5.6632 -5.4558 -4.8972 -4.0893 -4.0274 -3.8707 -2.7505 -2.0082 -1.1204 k =-0.5701 0.0199-0.4049 ( 17996 PWs) bands (ev): -17.4863 -16.0909 -14.8593 -14.1465 -13.4503 -11.1819 -10.8678 -10.6470 -8.5241 -8.3561 -8.1265 -6.7607 -6.7352 -5.9764 -5.9659 -5.7093 -5.3649 -4.7583 -4.1293 -3.9898 -3.7618 -2.9890 -1.9756 -1.4289 k =-0.5612 0.0149-0.1073 ( 18033 PWs) bands (ev): -17.4845 -16.1056 -14.8543 -14.1059 -13.4627 -11.2516 -10.8571 -10.6435 -8.5651 -8.3612 -8.0143 -6.7384 -6.7155 -6.0309 -5.9775 -5.6302 -5.3713 -4.8330 -4.1121 -4.0015 -3.7987 -3.0273 -2.0015 -1.3554 k =-0.5878 0.0297-1.0001 ( 18076 PWs) bands (ev): -17.4827 -16.1200 -14.8492 -14.0645 -13.4752 -11.3241 -10.8381 -10.6439 -8.5896 -8.3865 -7.8972 -6.7279 -6.6630 -6.1206 -5.9855 -5.5585 -5.3580 -4.8923 -4.1481 -3.9959 -3.8231 -3.0569 -2.0307 -1.2823 k =-0.5787 0.3647-0.4105 ( 18056 PWs) bands (ev): -17.4662 -16.0813 -14.9245 -14.1402 -13.4835 -11.2012 -10.8649 -10.5418 -8.4625 -8.3253 -8.1012 -6.8165 -6.7257 -6.0347 -6.0000 -5.7126 -5.4852 -4.8058 -4.0704 -3.9005 -3.8521 -2.8654 -1.9807 -1.3256 k =-0.5698 0.3598-0.1128 ( 18039 PWs) bands (ev): -17.4645 -16.0951 -14.9194 -14.1016 -13.4973 -11.2562 -10.8567 -10.5395 -8.4829 -8.3500 -8.0216 -6.8107 -6.7004 -6.0474 -6.0279 -5.6109 -5.4785 -4.8479 -4.1084 -3.9197 -3.8786 -2.9112 -2.0067 -1.2529 k =-0.5964 0.3745-1.0057 ( 18070 PWs) bands (ev): -17.4627 -16.1094 -14.9146 -14.0608 -13.5100 -11.3246 -10.8412 -10.5337 -8.5198 -8.3801 -7.8949 -6.8210 -6.6332 -6.1231 -6.0444 -5.5824 -5.4281 -4.9032 -4.1628 -3.9223 -3.8569 -2.9384 -2.0361 -1.1932 k =-0.5529-0.6698-0.3938 ( 18056 PWs) bands (ev): -17.4455 -16.0718 -14.9871 -14.1345 -13.5170 -11.2259 -10.8562 -10.4320 -8.3975 -8.2990 -8.0762 -6.9189 -6.6876 -6.0990 -6.0272 -5.7195 -5.5251 -4.8516 -4.0467 -4.0082 -3.8136 -2.6790 -1.9896 -1.2347 k =-0.5440-0.6747-0.0962 ( 18038 PWs) bands (ev): -17.4437 -16.0855 -14.9825 -14.0967 -13.5307 -11.2716 -10.8571 -10.4237 -8.4287 -8.3223 -7.9933 -6.9288 -6.6606 -6.1077 -6.0394 -5.6522 -5.5017 -4.8901 -4.0895 -4.0149 -3.8296 -2.7193 -2.0141 -1.1761 k =-0.5705-0.6599-0.9890 ( 18044 PWs) bands (ev): -17.4420 -16.0990 -14.9777 -14.0582 -13.5442 -11.3277 -10.8425 -10.4189 -8.4443 -8.3811 -7.8849 -6.9388 -6.6177 -6.1211 -6.1006 -5.6091 -5.4153 -4.9105 -4.1846 -4.0244 -3.8223 -2.7473 -2.0468 -1.1159 k =-0.0174 0.3497-0.3032 ( 18068 PWs) bands (ev): -17.4648 -16.0957 -14.9198 -14.0992 -13.4958 -11.2621 -10.8604 -10.5389 -8.5100 -8.3300 -7.9872 -6.8087 -6.6804 -6.0616 -6.0222 -5.6581 -5.4814 -4.8677 -4.0850 -3.9216 -3.8680 -2.9174 -2.0070 -1.2472 k =-0.2936 0.3547-0.2080 ( 18058 PWs) bands (ev): -17.4688 -16.0767 -14.9208 -14.1410 -13.4894 -11.2047 -10.8645 -10.5434 -8.4533 -8.3198 -8.1057 -6.8099 -6.7285 -6.0397 -5.9979 -5.6953 -5.4675 -4.8083 -4.0777 -3.9096 -3.9008 -2.9139 -1.9703 -1.2528 k =-0.3025 0.3597-0.5056 ( 18058 PWs) bands (ev): -17.4622 -16.1002 -14.9233 -14.0985 -13.4902 -11.2582 -10.8619 -10.5378 -8.5155 -8.3354 -7.9848 -6.8126 -6.6776 -6.0611 -6.0263 -5.6591 -5.5102 -4.8669 -4.0835 -3.8990 -3.8290 -2.8696 -2.0218 -1.3138 k =-0.2759 0.3449 0.3872 ( 18053 PWs) bands (ev): -17.4605 -16.1137 -14.9181 -14.0596 -13.5041 -11.3199 -10.8430 -10.5329 -8.5259 -8.3850 -7.8916 -6.8253 -6.6267 -6.1235 -6.0453 -5.5699 -5.4617 -4.9051 -4.1583 -3.9064 -3.8272 -2.9087 -2.0442 -1.2587 k =-0.2848 0.3498 0.0896 ( 18061 PWs) bands (ev): -17.4672 -16.0906 -14.9156 -14.1025 -13.5037 -11.2607 -10.8547 -10.5370 -8.4796 -8.3444 -8.0244 -6.8223 -6.6969 -6.0489 -6.0243 -5.6097 -5.4409 -4.8569 -4.1091 -3.9499 -3.8965 -2.9422 -2.0057 -1.1946 k = 0.5526 0.3299 0.1017 ( 18039 PWs) bands (ev): -17.4644 -16.0957 -14.9198 -14.1000 -13.4961 -11.2628 -10.8610 -10.5324 -8.5118 -8.3301 -7.9903 -6.8247 -6.6782 -6.0566 -6.0290 -5.6578 -5.4861 -4.8725 -4.0774 -3.8959 -3.8610 -2.9023 -2.0049 -1.2667 highest occupied level (ev): -1.1159 ! total energy = -122.82204802 Ry Harris-Foulkes estimate = -122.82204805 Ry estimated scf accuracy < 0.00000049 Ry The total energy is the sum of the following terms: one-electron contribution = -189.14093243 Ry hartree contribution = 106.30222203 Ry xc contribution = -39.97130706 Ry ewald contribution = -0.01203056 Ry convergence has been achieved in 13 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00231157 0.00150947 0.00046223 atom 2 type 1 force = -0.00169420 -0.00309946 0.00359361 atom 3 type 1 force = 0.00377603 0.00801126 0.00380879 atom 4 type 1 force = 0.00300476 -0.00321583 -0.00972032 atom 5 type 1 force = -0.00201775 -0.00518889 -0.00313692 atom 6 type 2 force = 0.00311737 -0.00342116 -0.01254580 atom 7 type 2 force = -0.00085742 -0.00859611 -0.00771964 atom 8 type 2 force = 0.00700754 0.00455784 -0.00692335 atom 9 type 2 force = -0.00047580 -0.00143399 -0.00245956 atom 10 type 1 force = -0.00231157 -0.00150947 -0.00046223 atom 11 type 1 force = 0.00169420 0.00309946 -0.00359361 atom 12 type 1 force = -0.00377603 -0.00801126 -0.00380879 atom 13 type 1 force = -0.00300476 0.00321583 0.00972032 atom 14 type 1 force = 0.00201775 0.00518889 0.00313692 atom 15 type 2 force = -0.00311737 0.00342116 0.01254580 atom 16 type 2 force = 0.00085742 0.00859611 0.00771964 atom 17 type 2 force = -0.00700754 -0.00455784 0.00692335 atom 18 type 2 force = 0.00047580 0.00143399 0.00245956 Total force = 0.037949 Total SCF correction = 0.001200 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -10.85 -0.00001447 0.00001756 0.00000571 -2.13 2.58 0.84 0.00001756 -0.00001838 -0.00008230 2.58 -2.70 -12.11 0.00000571 -0.00008230 -0.00018834 0.84 -12.11 -27.71 number of scf cycles = 11 number of bfgs steps = 10 enthalpy old = -122.8161942650 Ry enthalpy new = -122.8220480185 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.3097449186 bohr new conv_thr = 0.0000005854 Ry new unit-cell volume = 1733.92400 a.u.^3 ( 256.94103 Ang^3 ) CELL_PARAMETERS (alat= 15.02417331) 0.867724490 0.031527018 -0.035009847 0.024645100 0.713307621 0.012332202 -0.598147470 -0.006600273 0.851491769 ATOMIC_POSITIONS (crystal) C 0.125693483 0.004773271 0.359601529 C 0.155716488 0.155854779 0.248447102 C 0.063192469 0.104902683 0.044612206 C 0.090812708 0.255199239 -0.073859826 C 0.001315380 -0.203410721 0.270969853 H 0.198016745 0.041834237 0.515988086 H 0.250440694 0.316385340 0.315496931 H 0.184187416 0.413910982 -0.002657463 H -0.018372075 -0.321521097 0.361754077 C -0.125693483 -0.004773271 -0.359601529 C -0.155716488 -0.155854779 -0.248447102 C -0.063192469 -0.104902683 -0.044612206 C -0.090812708 -0.255199239 0.073859826 C -0.001315380 0.203410721 -0.270969853 H -0.198016745 -0.041834237 -0.515988086 H -0.250440694 -0.316385340 -0.315496931 H -0.184187416 -0.413910982 0.002657463 H 0.018372075 0.321521097 -0.361754077 Writing output data file oxalic.save NEW-OLD atomic charge density approx. for the potential negative rho (up, down): 1.258E-02 0.000E+00 extrapolated charge 44.72578, renormalised to 48.00000 total cpu time spent up to now is 1289.2 secs per-process dynamical memory: 32.4 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 11.7 negative rho (up, down): 5.197E-03 0.000E+00 total cpu time spent up to now is 1318.2 secs total energy = -122.22871663 Ry Harris-Foulkes estimate = -133.26873846 Ry estimated scf accuracy < 0.54823973 Ry iteration # 2 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.14E-03, avg # of iterations = 4.7 negative rho (up, down): 1.686E-03 0.000E+00 total cpu time spent up to now is 1332.1 secs total energy = -122.88627714 Ry Harris-Foulkes estimate = -123.18819115 Ry estimated scf accuracy < 0.85242401 Ry iteration # 3 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.14E-03, avg # of iterations = 2.1 negative rho (up, down): 5.582E-04 0.000E+00 total cpu time spent up to now is 1339.8 secs total energy = -122.86597036 Ry Harris-Foulkes estimate = -122.93877384 Ry estimated scf accuracy < 0.22898142 Ry iteration # 4 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 4.77E-04, avg # of iterations = 2.9 negative rho (up, down): 2.968E-04 0.000E+00 total cpu time spent up to now is 1347.0 secs total energy = -122.85933712 Ry Harris-Foulkes estimate = -122.87817807 Ry estimated scf accuracy < 0.09936207 Ry iteration # 5 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.07E-04, avg # of iterations = 1.9 negative rho (up, down): 1.409E-05 0.000E+00 total cpu time spent up to now is 1353.8 secs total energy = -122.81888437 Ry Harris-Foulkes estimate = -122.86255308 Ry estimated scf accuracy < 0.07002296 Ry iteration # 6 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.46E-04, avg # of iterations = 2.1 total cpu time spent up to now is 1361.9 secs total energy = -122.81763134 Ry Harris-Foulkes estimate = -122.82675446 Ry estimated scf accuracy < 0.01712897 Ry iteration # 7 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 3.57E-05, avg # of iterations = 4.0 total cpu time spent up to now is 1372.0 secs total energy = -122.82486309 Ry Harris-Foulkes estimate = -122.82306237 Ry estimated scf accuracy < 0.00111333 Ry iteration # 8 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.32E-06, avg # of iterations = 3.0 total cpu time spent up to now is 1381.5 secs total energy = -122.82496190 Ry Harris-Foulkes estimate = -122.82508849 Ry estimated scf accuracy < 0.00211423 Ry iteration # 9 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.32E-06, avg # of iterations = 2.9 total cpu time spent up to now is 1390.1 secs total energy = -122.82503148 Ry Harris-Foulkes estimate = -122.82511369 Ry estimated scf accuracy < 0.00040022 Ry iteration # 10 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 8.34E-07, avg # of iterations = 3.0 total cpu time spent up to now is 1398.0 secs total energy = -122.82502337 Ry Harris-Foulkes estimate = -122.82507010 Ry estimated scf accuracy < 0.00008893 Ry iteration # 11 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.85E-07, avg # of iterations = 3.0 total cpu time spent up to now is 1407.5 secs total energy = -122.82505065 Ry Harris-Foulkes estimate = -122.82504551 Ry estimated scf accuracy < 0.00000450 Ry iteration # 12 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 9.36E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1416.8 secs total energy = -122.82505147 Ry Harris-Foulkes estimate = -122.82505155 Ry estimated scf accuracy < 0.00000125 Ry iteration # 13 ecut= 60.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.61E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1425.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18087 PWs) bands (ev): -17.2263 -15.8130 -14.5726 -13.8741 -13.2081 -10.8927 -10.6206 -10.3726 -8.2292 -8.1009 -7.9067 -6.4633 -6.4152 -5.7184 -5.7037 -5.4307 -5.0306 -4.4351 -3.9005 -3.7870 -3.5210 -2.8051 -1.6899 -1.0127 k = 0.0124-0.0057 0.3023 ( 18077 PWs) bands (ev): -17.2170 -15.8441 -14.5773 -13.8184 -13.2076 -10.9683 -10.6089 -10.3691 -8.3030 -8.1142 -7.7604 -6.4362 -6.4063 -5.7759 -5.6980 -5.3860 -5.0660 -4.5268 -3.8621 -3.7399 -3.5102 -2.7730 -1.7040 -1.0978 k =-0.0248 0.0113-0.6045 ( 18062 PWs) bands (ev): -17.2076 -15.8748 -14.5811 -13.7631 -13.2064 -11.0471 -10.5909 -10.3660 -8.3426 -8.1588 -7.6152 -6.4315 -6.3408 -5.8924 -5.6920 -5.3204 -5.0966 -4.5943 -3.9100 -3.6581 -3.4929 -2.7021 -1.7490 -1.1761 k =-0.0130 0.3510-0.0064 ( 18077 PWs) bands (ev): -17.2000 -15.8011 -14.6564 -13.8651 -13.2498 -10.9209 -10.6131 -10.2371 -8.1631 -8.0584 -7.8738 -6.5319 -6.4235 -5.7653 -5.7488 -5.4501 -5.1557 -4.5036 -3.8305 -3.7131 -3.5593 -2.6843 -1.6738 -0.9215 k =-0.0006 0.3454 0.2958 ( 18068 PWs) bands (ev): -17.1910 -15.8309 -14.6604 -13.8131 -13.2515 -10.9766 -10.6071 -10.2333 -8.2095 -8.0965 -7.7718 -6.5410 -6.3842 -5.7856 -5.7600 -5.3630 -5.1898 -4.5555 -3.8700 -3.6265 -3.5713 -2.6422 -1.7104 -1.0069 k =-0.0378 0.3623-0.6110 ( 18062 PWs) bands (ev): -17.1816 -15.8608 -14.6646 -13.7598 -13.2494 -11.0477 -10.5937 -10.2346 -8.2574 -8.1492 -7.6115 -6.5214 -6.3093 -5.8925 -5.7692 -5.3014 -5.2333 -4.5999 -3.9246 -3.6371 -3.4652 -2.5886 -1.7721 -1.0637 k = 0.0260-0.7021 0.0128 ( 18036 PWs) bands (ev): -17.1724 -15.7900 -14.7359 -13.8572 -13.2919 -10.9575 -10.5966 -10.0943 -8.0853 -8.0291 -7.8401 -6.6798 -6.3861 -5.8097 -5.7930 -5.4753 -5.1649 -4.5701 -3.8341 -3.7170 -3.6052 -2.4686 -1.6676 -0.8442 k = 0.0384-0.7077 0.3151 ( 18048 PWs) bands (ev): -17.1635 -15.8187 -14.7404 -13.8073 -13.2925 -10.9985 -10.6037 -10.0946 -8.1465 -8.0587 -7.7345 -6.6597 -6.3514 -5.8490 -5.7777 -5.4125 -5.2138 -4.5928 -3.8369 -3.7622 -3.5374 -2.4307 -1.7198 -0.9107 k = 0.0012-0.6908-0.5917 ( 18040 PWs) bands (ev): -17.1543 -15.8472 -14.7442 -13.7590 -13.2911 -11.0531 -10.5936 -10.0955 -8.1651 -8.1525 -7.5970 -6.6404 -6.2983 -5.8929 -5.8410 -5.3223 -5.2198 -4.6023 -3.9431 -3.7902 -3.4090 -2.3782 -1.7977 -0.9732 k = 0.2970-0.0139 0.2085 ( 18051 PWs) bands (ev): -17.2221 -15.8199 -14.5789 -13.8722 -13.1989 -10.8868 -10.6219 -10.3711 -8.2412 -8.1077 -7.9007 -6.4671 -6.4206 -5.7210 -5.6903 -5.4552 -5.0566 -4.4322 -3.8733 -3.7679 -3.4784 -2.7670 -1.6745 -1.1071 k = 0.3094-0.0195 0.5108 ( 18062 PWs) bands (ev): -17.2129 -15.8512 -14.5832 -13.8172 -13.1982 -10.9616 -10.6116 -10.3671 -8.3113 -8.1214 -7.7573 -6.4331 -6.4195 -5.7789 -5.6864 -5.4081 -5.0887 -4.5224 -3.8582 -3.7068 -3.4717 -2.7072 -1.7120 -1.1902 k = 0.2722-0.0026-0.3960 ( 18095 PWs) bands (ev): -17.2112 -15.8680 -14.5758 -13.7651 -13.2154 -11.0547 -10.5880 -10.3659 -8.3354 -8.1522 -7.6201 -6.4301 -6.3428 -5.8901 -5.6990 -5.3085 -5.0793 -4.5906 -3.9103 -3.6840 -3.5102 -2.7642 -1.7330 -1.0984 k = 0.2846-0.0082-0.0937 ( 18077 PWs) bands (ev): -17.2205 -15.8374 -14.5714 -13.8213 -13.2162 -10.9756 -10.6071 -10.3680 -8.2941 -8.1070 -7.7672 -6.4235 -6.4176 -5.7751 -5.7053 -5.3734 -5.0465 -4.5225 -3.8623 -3.7760 -3.5353 -2.8005 -1.7127 -1.0134 k = 0.2840 0.3372 0.2021 ( 18058 PWs) bands (ev): -17.1959 -15.8078 -14.6622 -13.8640 -13.2412 -10.9164 -10.6126 -10.2345 -8.1745 -8.0669 -7.8680 -6.5408 -6.4214 -5.7660 -5.7453 -5.4639 -5.1910 -4.4999 -3.8150 -3.6454 -3.5529 -2.6331 -1.6680 -1.0164 k = 0.2964 0.3315 0.5044 ( 18058 PWs) bands (ev): -17.1868 -15.8377 -14.6663 -13.8124 -13.2415 -10.9700 -10.6092 -10.2377 -8.2128 -8.1043 -7.7680 -6.5262 -6.3901 -5.7866 -5.7601 -5.3768 -5.2265 -4.5432 -3.8682 -3.6121 -3.5292 -2.5846 -1.7270 -1.0777 k = 0.2592 0.3485-0.4024 ( 18053 PWs) bands (ev): -17.1850 -15.8543 -14.6595 -13.7609 -13.2581 -11.0547 -10.5916 -10.2352 -8.2504 -8.1413 -7.6161 -6.5141 -6.3183 -5.8914 -5.7689 -5.3165 -5.1941 -4.5973 -3.9266 -3.6467 -3.5053 -2.6502 -1.7440 -0.9861 k = 0.2716 0.3428-0.1001 ( 18061 PWs) bands (ev): -17.1942 -15.8250 -14.6554 -13.8133 -13.2581 -10.9898 -10.6110 -10.2304 -8.2335 -8.0657 -7.7379 -6.5282 -6.3741 -5.8064 -5.7538 -5.4297 -5.1701 -4.5659 -3.8287 -3.6966 -3.5445 -2.6788 -1.7039 -0.9217 k = 0.3231-0.7159 0.2214 ( 18056 PWs) bands (ev): -17.1685 -15.7963 -14.7416 -13.8565 -13.2833 -10.9538 -10.5949 -10.1000 -8.0924 -8.0343 -7.8358 -6.6617 -6.3857 -5.8223 -5.7934 -5.4794 -5.2143 -4.5585 -3.8051 -3.7023 -3.5816 -2.4261 -1.6694 -0.9138 k = 0.3355-0.7216 0.5237 ( 18012 PWs) bands (ev): -17.1594 -15.8251 -14.7456 -13.8075 -13.2832 -10.9931 -10.6043 -10.0994 -8.1470 -8.0685 -7.7310 -6.6414 -6.3516 -5.8570 -5.7860 -5.4042 -5.2661 -4.5823 -3.8356 -3.7644 -3.4680 -2.3744 -1.7459 -0.9775 k = 0.2983-0.7046-0.3832 ( 18072 PWs) bands (ev): -17.1578 -15.8410 -14.7388 -13.7596 -13.3012 -11.0602 -10.5918 -10.0912 -8.1595 -8.1429 -7.6027 -6.6562 -6.3030 -5.8910 -5.8356 -5.3351 -5.1757 -4.6089 -3.9435 -3.7777 -3.4662 -2.4277 -1.7629 -0.9078 k = 0.3107-0.7103-0.0809 ( 18058 PWs) bands (ev): -17.1669 -15.8127 -14.7347 -13.8088 -13.3020 -11.0045 -10.6038 -10.0898 -8.1344 -8.0526 -7.7424 -6.6756 -6.3555 -5.8415 -5.7780 -5.4245 -5.1673 -4.6009 -3.8362 -3.7770 -3.5685 -2.4637 -1.7081 -0.8397 k =-0.5941 0.0277-0.4171 ( 17996 PWs) bands (ev): -17.2179 -15.8269 -14.5850 -13.8707 -13.1897 -10.8810 -10.6225 -10.3705 -8.2529 -8.1145 -7.8944 -6.4620 -6.4358 -5.7212 -5.6773 -5.4853 -5.0747 -4.4287 -3.8545 -3.7471 -3.4364 -2.7098 -1.6757 -1.2043 k =-0.5817 0.0221-0.1148 ( 18033 PWs) bands (ev): -17.2163 -15.8443 -14.5776 -13.8198 -13.2069 -10.9690 -10.6104 -10.3653 -8.3025 -8.1141 -7.7644 -6.4384 -6.4123 -5.7786 -5.6948 -5.3896 -5.0764 -4.5186 -3.8569 -3.7367 -3.4916 -2.7598 -1.7026 -1.1083 k =-0.6189 0.0390-1.0216 ( 18076 PWs) bands (ev): -17.2146 -15.8613 -14.5701 -13.7675 -13.2242 -11.0623 -10.5847 -10.3663 -8.3284 -8.1455 -7.6249 -6.4226 -6.3503 -5.8874 -5.7041 -5.3026 -5.0552 -4.5867 -3.9151 -3.7139 -3.5380 -2.7944 -1.7359 -1.0133 k =-0.6071 0.3788-0.4235 ( 18056 PWs) bands (ev): -17.1918 -15.8145 -14.6680 -13.8627 -13.2321 -10.9118 -10.6114 -10.2418 -8.1801 -8.0722 -7.8623 -6.5236 -6.4246 -5.7630 -5.7519 -5.4877 -5.2181 -4.4883 -3.8085 -3.5880 -3.5609 -2.5838 -1.6818 -1.0848 k =-0.5947 0.3731-0.1212 ( 18039 PWs) bands (ev): -17.1902 -15.8311 -14.6608 -13.8141 -13.2505 -10.9765 -10.6088 -10.2384 -8.2008 -8.0963 -7.7750 -6.5152 -6.3971 -5.7796 -5.7729 -5.3677 -5.2075 -4.5430 -3.8665 -3.6271 -3.5702 -2.6462 -1.7054 -0.9917 k =-0.6319 0.3901-1.0281 ( 18070 PWs) bands (ev): -17.1885 -15.8479 -14.6535 -13.7628 -13.2683 -11.0625 -10.5888 -10.2305 -8.2451 -8.1343 -7.6221 -6.5276 -6.3158 -5.8897 -5.7734 -5.3307 -5.1435 -4.6030 -3.9307 -3.6600 -3.5288 -2.6792 -1.7383 -0.9170 k =-0.5680-0.6743-0.4043 ( 18056 PWs) bands (ev): -17.1645 -15.8026 -14.7469 -13.8560 -13.2745 -10.9505 -10.5922 -10.1061 -8.0974 -8.0414 -7.8312 -6.6432 -6.3847 -5.8339 -5.7944 -5.4921 -5.2524 -4.5451 -3.7906 -3.7177 -3.5147 -2.3704 -1.6927 -0.9823 k =-0.5556-0.6800-0.1020 ( 18038 PWs) bands (ev): -17.1628 -15.8189 -14.7401 -13.8087 -13.2930 -10.9990 -10.6050 -10.0940 -8.1354 -8.0622 -7.7391 -6.6576 -6.3565 -5.8495 -5.7865 -5.4116 -5.2264 -4.5920 -3.8331 -3.7533 -3.5225 -2.4239 -1.7131 -0.9103 k =-0.5928-0.6630-1.0088 ( 18044 PWs) bands (ev): -17.1612 -15.8349 -14.7331 -13.7603 -13.3111 -11.0673 -10.5898 -10.0875 -8.1500 -8.1368 -7.6084 -6.6714 -6.3067 -5.8896 -5.8296 -5.3502 -5.1273 -4.6140 -3.9502 -3.7774 -3.5122 -2.4573 -1.7486 -0.8351 k =-0.0254 0.3567-0.3087 ( 18068 PWs) bands (ev): -17.1908 -15.8315 -14.6613 -13.8109 -13.2488 -10.9831 -10.6118 -10.2378 -8.2387 -8.0729 -7.7294 -6.5118 -6.3745 -5.8108 -5.7509 -5.4242 -5.2100 -4.5597 -3.8302 -3.6544 -3.5512 -2.6546 -1.7075 -0.9844 k =-0.3100 0.3649-0.2150 ( 18058 PWs) bands (ev): -17.1959 -15.8077 -14.6624 -13.8635 -13.2407 -10.9161 -10.6125 -10.2437 -8.1693 -8.0630 -7.8682 -6.5140 -6.4275 -5.7654 -5.7529 -5.4641 -5.1953 -4.4925 -3.8169 -3.6414 -3.5852 -2.6500 -1.6682 -0.9903 k =-0.3224 0.3706-0.5172 ( 18058 PWs) bands (ev): -17.1867 -15.8381 -14.6665 -13.8106 -13.2405 -10.9775 -10.6132 -10.2364 -8.2448 -8.0808 -7.7266 -6.5178 -6.3720 -5.8105 -5.7573 -5.4251 -5.2466 -4.5579 -3.8273 -3.6100 -3.5160 -2.5885 -1.7279 -1.0703 k =-0.2852 0.3536 0.3896 ( 18053 PWs) bands (ev): -17.1851 -15.8542 -14.6588 -13.7612 -13.2596 -11.0554 -10.5911 -10.2293 -8.2522 -8.1420 -7.6178 -6.5342 -6.3074 -5.8907 -5.7758 -5.3142 -5.1853 -4.6059 -3.9238 -3.6255 -3.5061 -2.6416 -1.7469 -1.0025 k =-0.2976 0.3593 0.0873 ( 18061 PWs) bands (ev): -17.1944 -15.8244 -14.6546 -13.8150 -13.2603 -10.9830 -10.6063 -10.2347 -8.1970 -8.0886 -7.7785 -6.5306 -6.3906 -5.7809 -5.7697 -5.3654 -5.1572 -4.5549 -3.8696 -3.6882 -3.5707 -2.6853 -1.7086 -0.9172 k = 0.5686 0.3290 0.1084 ( 18039 PWs) bands (ev): -17.1902 -15.8316 -14.6609 -13.8126 -13.2499 -10.9841 -10.6128 -10.2283 -8.2398 -8.0734 -7.7349 -6.5334 -6.3722 -5.8066 -5.7612 -5.4234 -5.2151 -4.5644 -3.8239 -3.6157 -3.5393 -2.6330 -1.7048 -1.0118 highest occupied level (ev): -0.8351 ! total energy = -122.82505159 Ry Harris-Foulkes estimate = -122.82505164 Ry estimated scf accuracy < 0.00000022 Ry The total energy is the sum of the following terms: one-electron contribution = -176.62880996 Ry hartree contribution = 100.54488723 Ry xc contribution = -39.99700108 Ry ewald contribution = -6.74412779 Ry convergence has been achieved in 13 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00224012 -0.00716929 -0.00004152 atom 2 type 1 force = 0.00311868 0.00166608 -0.00106462 atom 3 type 1 force = -0.00361476 -0.00415137 0.00625026 atom 4 type 1 force = 0.00675421 0.00777959 -0.00078307 atom 5 type 1 force = 0.00031944 0.00341683 0.00387931 atom 6 type 2 force = 0.00301081 -0.00142064 -0.00793380 atom 7 type 2 force = -0.00154524 -0.00970345 -0.00592381 atom 8 type 2 force = 0.00586602 -0.00021186 -0.00879210 atom 9 type 2 force = -0.00004173 -0.00068167 -0.00280490 atom 10 type 1 force = 0.00224012 0.00716929 0.00004152 atom 11 type 1 force = -0.00311868 -0.00166608 0.00106462 atom 12 type 1 force = 0.00361476 0.00415137 -0.00625026 atom 13 type 1 force = -0.00675421 -0.00777959 0.00078307 atom 14 type 1 force = -0.00031944 -0.00341683 -0.00387931 atom 15 type 2 force = -0.00301081 0.00142064 0.00793380 atom 16 type 2 force = 0.00154524 0.00970345 0.00592381 atom 17 type 2 force = -0.00586602 0.00021186 0.00879210 atom 18 type 2 force = 0.00004173 0.00068167 0.00280490 Total force = 0.034605 Total SCF correction = 0.000702 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -6.21 0.00001006 0.00000170 -0.00000761 1.48 0.25 -1.12 0.00000170 -0.00000471 -0.00008237 0.25 -0.69 -12.12 -0.00000761 -0.00008237 -0.00013190 -1.12 -12.12 -19.40 number of scf cycles = 12 number of bfgs steps = 11 enthalpy old = -122.8220480185 Ry enthalpy new = -122.8250515862 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0749881473 bohr new conv_thr = 0.0000003004 Ry new unit-cell volume = 1704.54632 a.u.^3 ( 252.58770 Ang^3 ) CELL_PARAMETERS (alat= 15.02417331) 0.861014981 0.033977687 -0.037513061 0.026617050 0.710737893 0.011616083 -0.595841239 -0.008984953 0.848765468 ATOMIC_POSITIONS (crystal) C 0.125972820 0.004649498 0.360276831 C 0.156390178 0.156334952 0.249190187 C 0.063514417 0.104976666 0.045020867 C 0.091749963 0.256420271 -0.073630173 C 0.001343997 -0.203820333 0.271867092 H 0.198667636 0.042091545 0.517011710 H 0.251185349 0.317024153 0.316143194 H 0.185034301 0.415306547 -0.002895009 H -0.018627970 -0.322479767 0.362326826 C -0.125972820 -0.004649498 -0.360276831 C -0.156390178 -0.156334952 -0.249190187 C -0.063514417 -0.104976666 -0.045020867 C -0.091749963 -0.256420271 0.073630173 C -0.001343997 0.203820333 -0.271867092 H -0.198667636 -0.042091545 -0.517011710 H -0.251185349 -0.317024153 -0.316143194 H -0.185034301 -0.415306547 0.002895009 H 0.018627970 0.322479767 -0.362326826 Writing output data file oxalic.save NEW-OLD atomic charge density approx. for the potential %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine scale_h (1): Not enough space allocated for radial FFT: try restarting with a larger cell_factor. %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ...