1 2 Program PWSCF v.6.0 (svn rev. 13286) starts on 7Feb2017 at 15:35:24 3 4 This program is part of the open-source Quantum ESPRESSO suite 5 for quantum simulation of materials; please cite 6 "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); 7 URL http://www.quantum-espresso.org", 8 in publications or presentations arising from this work. More details at 9 http://www.quantum-espresso.org/quote 10 11 Parallel version (MPI), running on 2 processors 12 R & G space division: proc/nbgrp/npool/nimage = 2 13 Waiting for input... 14 Reading input from standard input 15 Message from routine read_cards : 16 DEPRECATED: no units specified in ATOMIC_POSITIONS card 17 Message from routine read_cards : 18 ATOMIC_POSITIONS: units set to alat 19 20 Current dimensions of program PWSCF are: 21 Max number of different atomic species (ntypx) = 10 22 Max number of k-points (npk) = 40000 23 Max angular momentum in pseudopotentials (lmaxx) = 3 24 25 Atomic positions and unit cell read from directory: 26 /home/pietro/espresso-svn/tempdir/AlAs110.save/ 27 28 29 Subspace diagonalization in iterative solution of the eigenvalue problem: 30 a serial algorithm will be used 31 32 33 Parallelization info 34 -------------------- 35 sticks: dense smooth PW G-vecs: dense smooth PW 36 Min 174 174 54 12296 12296 2232 37 Max 175 175 55 12311 12311 2237 38 Sum 349 349 109 24607 24607 4469 39 40 41 Title: 42 AlAs 110 surface slab, relaxed (central plane fixed) 43 44 45 bravais-lattice index = 8 46 lattice parameter (alat) = 7.4246 a.u. 47 unit-cell volume = 3472.8750 (a.u.)^3 48 number of atoms/cell = 14 49 number of atomic types = 2 50 number of electrons = 56.00 51 number of Kohn-Sham states= 34 52 kinetic-energy cutoff = 14.0000 Ry 53 charge density cutoff = 56.0000 Ry 54 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) 55 56 celldm(1)= 7.424621 celldm(2)= 1.414214 celldm(3)= 6.000000 57 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 58 59 crystal axes: (cart. coord. in units of alat) 60 a(1) = ( 1.000000 0.000000 0.000000 ) 61 a(2) = ( 0.000000 1.414214 0.000000 ) 62 a(3) = ( 0.000000 0.000000 6.000000 ) 63 64 reciprocal axes: (cart. coord. in units 2 pi/alat) 65 b(1) = ( 1.000000 0.000000 0.000000 ) 66 b(2) = ( 0.000000 0.707107 0.000000 ) 67 b(3) = ( 0.000000 0.000000 0.166667 ) 68 69 70 PseudoPot. # 1 for Al read from file: 71 /home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF 72 MD5 check sum: 614279c88ff8d45c90147292d03ed420 73 Pseudo is Norm-conserving, Zval = 3.0 74 Generated by new atomic code, or converted to UPF format 75 Using radial grid of 171 points, 2 beta functions with: 76 l(1) = 0 77 l(2) = 1 78 79 PseudoPot. # 2 for As read from file: 80 /home/pietro/espresso-svn/pseudo/As.pz-bhs.UPF 81 MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 82 Pseudo is Norm-conserving, Zval = 5.0 83 Generated by new atomic code, or converted to UPF format 84 Using radial grid of 525 points, 2 beta functions with: 85 l(1) = 0 86 l(2) = 1 87 88 atomic species valence mass pseudopotential 89 Al 3.00 26.98000 Al( 1.00) 90 As 5.00 74.92000 As( 1.00) 91 92 4 Sym. Ops. (no inversion) found ( 2 have fractional translation) 93 94 95 96 Cartesian axes 97 98 site n. atom positions (alat units) 99 1 As tau( 1) = ( 0.0000000 -0.0447772 -0.0581587 ) 100 2 Al tau( 2) = ( 0.5000000 0.2514603 0.1135255 ) 101 3 As tau( 3) = ( 0.5000000 0.7122790 0.5041839 ) 102 4 Al tau( 4) = ( 0.0000000 1.0676335 0.4804606 ) 103 5 As tau( 5) = ( 0.0000000 -0.0039371 0.9958267 ) 104 6 Al tau( 6) = ( 0.5000000 0.3514010 1.0042202 ) 105 7 As tau( 7) = ( 0.0000000 -0.0039371 2.0041733 ) 106 8 Al tau( 8) = ( 0.5000000 0.3514010 1.9957798 ) 107 9 As tau( 9) = ( 0.5000000 0.7122790 2.4958161 ) 108 10 Al tau( 10) = ( 0.0000000 1.0676335 2.5195394 ) 109 11 As tau( 11) = ( 0.0000000 -0.0447772 3.0581587 ) 110 12 Al tau( 12) = ( 0.5000000 0.2514603 2.8864745 ) 111 13 As tau( 13) = ( 0.5000000 0.7071068 1.5000000 ) 112 14 Al tau( 14) = ( 0.0000000 1.0606602 1.5000000 ) 113 114 number of k points= 21 gaussian smearing, width (Ry)= 0.0100 115 cart. coord. in units 2pi/alat 116 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0416667 117 k( 2) = ( 0.0000000 0.1767767 0.0000000), wk = 0.0833333 118 k( 3) = ( 0.0000000 -0.3535534 0.0000000), wk = 0.0416667 119 k( 4) = ( 0.0833333 0.0000000 0.0000000), wk = 0.0833333 120 k( 5) = ( 0.0833333 0.1767767 0.0000000), wk = 0.1666667 121 k( 6) = ( 0.0833333 -0.3535534 0.0000000), wk = 0.0833333 122 k( 7) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0833333 123 k( 8) = ( 0.1666667 0.1767767 0.0000000), wk = 0.1666667 124 k( 9) = ( 0.1666667 -0.3535534 0.0000000), wk = 0.0833333 125 k( 10) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0833333 126 k( 11) = ( 0.2500000 0.1767767 0.0000000), wk = 0.1666667 127 k( 12) = ( 0.2500000 -0.3535534 0.0000000), wk = 0.0833333 128 k( 13) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0833333 129 k( 14) = ( 0.3333333 0.1767767 0.0000000), wk = 0.1666667 130 k( 15) = ( 0.3333333 -0.3535534 0.0000000), wk = 0.0833333 131 k( 16) = ( 0.4166667 0.0000000 0.0000000), wk = 0.0833333 132 k( 17) = ( 0.4166667 0.1767767 0.0000000), wk = 0.1666667 133 k( 18) = ( 0.4166667 -0.3535534 0.0000000), wk = 0.0833333 134 k( 19) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0416667 135 k( 20) = ( -0.5000000 0.1767767 0.0000000), wk = 0.0833333 136 k( 21) = ( -0.5000000 -0.3535534 0.0000000), wk = 0.0416667 137 138 Dense grid: 24607 G-vectors FFT dimensions: ( 18, 25, 108) 139 140 Estimated max dynamical RAM per process > 9.30MB 141 142 Estimated total allocated dynamical RAM > 18.60MB 143 144 The potential is recalculated from file : 145 /home/pietro/espresso-svn/tempdir/AlAs110.save/charge-density.dat 146 147 Starting wfc are 56 randomized atomic wfcs 148 149 Band Structure Calculation 150 Davidson diagonalization with overlap 151 152 ethr = 1.79E-09, avg # of iterations = 41.4 153 154 total cpu time spent up to now is 26.2 secs 155 156 End of band structure calculation 157 158 k = 0.0000 0.0000 0.0000 ( 3109 PWs) bands (ev): 159 160 -11.3358 -10.9805 -10.4141 -9.7737 -9.3979 -9.2155 -9.1947 -4.8460 161 -4.5616 -4.0435 -3.5092 -2.9298 -2.5724 -2.4570 -1.8626 -1.5450 162 -1.4472 -1.2938 -1.1278 -0.6400 -0.5785 -0.3202 -0.0992 0.3065 163 0.3424 0.4700 0.5789 0.6713 2.1640 2.5812 2.8672 3.2542 164 3.4666 3.5054 165 166 k = 0.0000 0.1768 0.0000 ( 3087 PWs) bands (ev): 167 168 -11.1302 -10.7855 -10.2786 -9.7867 -9.7370 -9.4631 -9.4387 -4.6256 169 -4.6255 -4.2651 -3.9190 -3.0451 -2.3264 -1.7961 -1.7641 -1.4105 170 -1.2309 -0.9637 -0.9349 -0.5078 -0.4472 -0.2988 -0.0741 0.1520 171 0.2357 0.2584 0.2642 0.4225 2.4827 2.8628 3.2570 3.4486 172 3.4817 3.7845 173 174 k = 0.0000-0.3536 0.0000 ( 3100 PWs) bands (ev): 175 176 -10.5674 -10.4860 -10.3312 -10.1921 -10.0720 -9.6541 -9.6030 -4.9051 177 -4.6892 -4.1708 -3.6947 -3.1387 -2.5626 -2.2174 -0.8131 -0.6462 178 -0.6433 -0.6046 -0.5813 -0.4628 -0.4127 -0.3681 -0.3259 -0.2572 179 -0.0530 -0.0094 0.0739 0.2514 2.7662 3.0833 3.2755 3.5091 180 3.5920 3.7095 181 182 k = 0.0833 0.0000 0.0000 ( 3109 PWs) bands (ev): 183 184 -11.2919 -10.9326 -10.3701 -9.7388 -9.3744 -9.1996 -9.1769 -4.8098 185 -4.5388 -4.0431 -3.5092 -2.9067 -2.5548 -2.4453 -1.8284 -1.7603 186 -1.5641 -1.4208 -1.3025 -0.9427 -0.5790 -0.4852 -0.2659 0.0169 187 0.2223 0.2444 0.3850 0.4236 2.4466 2.9718 3.1535 3.5829 188 3.6238 3.8279 189 190 k = 0.0833 0.1768 0.0000 ( 3078 PWs) bands (ev): 191 192 -11.0827 -10.7399 -10.2387 -9.7533 -9.7135 -9.4324 -9.4031 -4.5961 193 -4.5912 -4.2677 -3.9019 -3.0454 -2.3866 -1.8866 -1.7831 -1.5794 194 -1.3974 -1.1392 -1.0326 -0.7321 -0.6423 -0.3932 -0.3083 -0.1833 195 -0.0486 0.0570 0.3864 0.4748 2.7238 3.1671 3.5048 3.6640 196 3.8006 4.0185 197 198 k = 0.0833-0.3536 0.0000 ( 3068 PWs) bands (ev): 199 200 -10.5278 -10.4456 -10.2940 -10.1505 -10.0314 -9.6107 -9.5588 -4.8628 201 -4.6475 -4.1545 -3.6725 -3.2115 -2.6012 -2.4041 -1.1100 -1.0679 202 -1.0042 -0.8291 -0.6773 -0.6178 -0.6040 -0.4050 -0.3157 -0.2645 203 -0.1621 -0.1317 0.1934 0.2523 2.9966 3.2778 3.6446 3.7842 204 3.8800 4.0802 205 206 k = 0.1667 0.0000 0.0000 ( 3105 PWs) bands (ev): 207 208 -11.1495 -10.7915 -10.2403 -9.6351 -9.3301 -9.1558 -9.1296 -4.7144 209 -4.4895 -4.0723 -3.5480 -2.8900 -2.5417 -2.4428 -2.3544 -2.0763 210 -1.7444 -1.5574 -1.5524 -1.3261 -0.9784 -0.8449 -0.5530 -0.5112 211 -0.2700 -0.0993 0.1799 0.3538 2.7386 3.2540 3.6684 3.9707 212 3.9976 4.1196 213 214 k = 0.1667 0.1768 0.0000 ( 3079 PWs) bands (ev): 215 216 -10.9474 -10.6076 -10.1193 -9.6650 -9.6570 -9.3442 -9.3130 -4.5287 217 -4.5071 -4.3134 -3.8782 -3.0994 -2.6610 -2.2462 -2.0835 -1.9653 218 -1.7518 -1.4457 -1.2787 -1.0450 -0.9595 -0.8164 -0.7321 -0.5797 219 -0.2288 -0.0251 0.3477 0.4352 2.8907 3.2924 3.7293 3.8447 220 3.9871 4.3183 221 222 k = 0.1667-0.3536 0.0000 ( 3090 PWs) bands (ev): 223 224 -10.4282 -10.3392 -10.1964 -10.0419 -9.9288 -9.5004 -9.4477 -4.7480 225 -4.5343 -4.1348 -3.6538 -3.4871 -2.8997 -2.8442 -1.7025 -1.6074 226 -1.5052 -1.4960 -1.2299 -1.2225 -0.7128 -0.5205 -0.3498 -0.2649 227 -0.1690 -0.1635 0.2202 0.2522 3.2379 3.4103 4.1243 4.1287 228 4.2035 4.4662 229 230 k = 0.2500 0.0000 0.0000 ( 3061 PWs) bands (ev): 231 232 -10.9102 -10.5661 -10.0436 -9.4926 -9.3140 -9.0733 -9.0699 -4.6006 233 -4.4749 -4.1935 -3.7180 -3.0971 -2.8470 -2.6736 -2.5306 -2.3741 234 -1.9465 -1.9154 -1.8331 -1.5102 -1.2604 -1.1943 -0.7755 -0.7585 235 -0.4717 -0.2566 -0.0518 0.3100 2.7016 2.8339 3.4014 3.8341 236 3.8351 3.9310 237 238 k = 0.2500 0.1768 0.0000 ( 3072 PWs) bands (ev): 239 240 -10.7288 -10.4023 -9.9392 -9.5979 -9.5475 -9.2155 -9.1817 -4.5128 241 -4.4928 -4.3823 -3.9311 -3.3329 -3.1160 -2.8655 -2.5323 -2.3784 242 -2.0857 -1.8662 -1.4516 -1.2604 -1.1210 -1.0498 -0.7764 -0.7133 243 -0.2897 -0.1420 0.1811 0.3439 2.6932 3.0653 3.5436 3.5610 244 3.7501 4.4245 245 246 k = 0.2500-0.3536 0.0000 ( 3074 PWs) bands (ev): 247 248 -10.2673 -10.1670 -10.0429 -9.8738 -9.7801 -9.3273 -9.2835 -4.6008 249 -4.4015 -4.2011 -4.0029 -3.8560 -3.3840 -3.3736 -2.2222 -2.1923 250 -2.1289 -2.0169 -1.4867 -1.4021 -0.6969 -0.5851 -0.5712 -0.4460 251 -0.2085 -0.1527 0.1546 0.2831 3.1839 3.2741 4.1251 4.2104 252 4.2529 4.3234 253 254 k = 0.3333 0.0000 0.0000 ( 3055 PWs) bands (ev): 255 256 -10.6147 -10.2804 -9.8048 -9.3984 -9.3820 -9.0162 -8.9865 -4.5351 257 -4.5345 -4.3860 -4.0348 -3.5642 -3.0935 -2.9710 -2.7623 -2.7309 258 -2.2523 -1.9034 -1.8212 -1.4699 -1.2508 -1.1966 -1.0873 -0.7782 259 -0.6687 -0.3963 -0.0917 0.2371 2.2007 2.3685 3.2293 3.2872 260 3.4007 3.6624 261 262 k = 0.3333 0.1768 0.0000 ( 3062 PWs) bands (ev): 263 264 -10.4514 -10.1443 -9.7326 -9.5713 -9.4547 -9.0662 -9.0481 -4.7247 265 -4.5807 -4.4062 -4.1068 -3.7407 -3.6233 -3.5892 -2.6646 -2.6164 266 -2.1424 -2.0473 -1.5708 -1.2607 -1.1951 -1.1345 -0.8134 -0.7330 267 -0.3911 -0.3328 0.0396 0.2649 2.4314 2.7277 3.2393 3.3288 268 3.7752 4.1758 269 270 k = 0.3333-0.3536 0.0000 ( 3056 PWs) bands (ev): 271 272 -10.0865 -9.9726 -9.8704 -9.6857 -9.6165 -9.1303 -9.0939 -4.6369 273 -4.5360 -4.4322 -4.3393 -4.2773 -3.8953 -3.7896 -2.6117 -2.5855 274 -2.2856 -2.2813 -1.3330 -1.3012 -1.0751 -0.9969 -0.6438 -0.3801 275 -0.3207 -0.1752 0.0964 0.2946 2.9496 3.0936 3.9028 4.0514 276 4.1141 4.3246 277 278 k = 0.4167 0.0000 0.0000 ( 3053 PWs) bands (ev): 279 280 -10.2767 -9.9774 -9.6355 -9.5468 -9.4108 -8.9412 -8.9400 -4.6176 281 -4.6161 -4.3358 -4.2525 -4.0094 -3.6835 -3.4782 -2.7567 -2.5481 282 -2.1107 -1.7227 -1.6480 -1.5969 -1.5735 -1.2117 -1.1387 -0.7302 283 -0.7197 -0.4722 -0.0905 0.1850 1.7008 2.0569 2.7748 3.1641 284 3.1707 3.2597 285 286 k = 0.4167 0.1768 0.0000 ( 3044 PWs) bands (ev): 287 288 -10.1545 -9.8789 -9.6662 -9.5248 -9.4441 -8.9485 -8.9373 -4.8218 289 -4.6816 -4.5167 -4.3207 -4.1950 -4.1100 -4.1041 -2.5235 -2.4906 290 -1.9472 -1.9043 -1.7687 -1.5258 -1.2644 -1.2103 -0.9317 -0.6595 291 -0.5916 -0.3829 0.0187 0.2362 2.2752 2.4013 3.1803 3.2318 292 3.7170 3.8817 293 294 k = 0.4167-0.3536 0.0000 ( 3068 PWs) bands (ev): 295 296 -9.9448 -9.8178 -9.7329 -9.5304 -9.4821 -8.9654 -8.9369 -5.0225 297 -4.8499 -4.7879 -4.4489 -4.4140 -4.1795 -4.1560 -2.6971 -2.6765 298 -2.1361 -2.1198 -1.6639 -1.4717 -1.0830 -0.9637 -0.8983 -0.6301 299 -0.2570 -0.1875 0.0858 0.2864 2.6660 2.9884 3.6535 4.0508 300 4.1043 4.4927 301 302 k =-0.5000 0.0000 0.0000 ( 3048 PWs) bands (ev): 303 304 -9.9833 -9.8421 -9.7694 -9.5294 -9.4809 -8.9362 -8.9032 -4.6782 305 -4.6584 -4.2312 -4.1566 -4.0609 -4.0388 -3.9644 -2.4874 -2.3859 306 -2.1218 -1.9130 -1.7433 -1.5797 -1.4936 -1.2241 -1.1396 -0.7653 307 -0.6426 -0.5193 -0.0790 0.1760 1.4929 1.9617 2.5609 2.9734 308 3.2145 3.2557 309 310 k =-0.5000 0.1768 0.0000 ( 3052 PWs) bands (ev): 311 312 -9.9347 -9.7980 -9.7260 -9.5000 -9.4552 -8.9179 -8.8864 -4.7463 313 -4.6880 -4.6147 -4.4758 -4.3895 -4.3638 -4.2756 -2.2427 -2.1916 314 -2.1616 -2.0093 -1.6433 -1.6114 -1.3287 -1.3212 -1.1075 -0.6410 315 -0.5610 -0.4012 0.0312 0.2300 2.2346 2.2595 3.1983 3.2576 316 3.6114 3.6233 317 318 k =-0.5000-0.3536 0.0000 ( 3076 PWs) bands (ev): 319 320 -9.8896 -9.7575 -9.6805 -9.4688 -9.4277 -8.9009 -8.8729 -5.1769 321 -4.9870 -4.9377 -4.5653 -4.4131 -4.3650 -4.2325 -2.5985 -2.5939 322 -2.1192 -2.0246 -1.7820 -1.6335 -1.2817 -0.9929 -0.7768 -0.5163 323 -0.4464 -0.2638 0.1473 0.2909 2.5264 2.9579 3.6032 4.0715 324 4.1922 4.5703 325 326 the Fermi energy is 1.0822 ev 327 328 Writing output data file AlAs110.save 329 330 init_run : 0.14s CPU 0.15s WALL ( 1 calls) 331 electrons : 25.96s CPU 26.03s WALL ( 1 calls) 332 333 Called by init_run: 334 wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) 335 potinit : 0.01s CPU 0.01s WALL ( 1 calls) 336 337 Called by electrons: 338 c_bands : 25.96s CPU 26.03s WALL ( 1 calls) 339 v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) 340 341 Called by c_bands: 342 init_us_2 : 0.02s CPU 0.01s WALL ( 21 calls) 343 cegterg : 24.26s CPU 24.31s WALL ( 53 calls) 344 345 Called by sum_band: 346 347 Called by *egterg: 348 h_psi : 10.41s CPU 10.47s WALL ( 943 calls) 349 g_psi : 0.06s CPU 0.06s WALL ( 869 calls) 350 cdiaghg : 4.12s CPU 4.14s WALL ( 890 calls) 351 352 Called by h_psi: 353 h_psi:pot : 10.36s CPU 10.40s WALL ( 943 calls) 354 h_psi:calbec : 1.93s CPU 2.00s WALL ( 943 calls) 355 vloc_psi : 6.69s CPU 6.71s WALL ( 943 calls) 356 add_vuspsi : 1.74s CPU 1.69s WALL ( 943 calls) 357 358 General routines 359 calbec : 1.93s CPU 2.00s WALL ( 943 calls) 360 fft : 0.00s CPU 0.00s WALL ( 3 calls) 361 fftw : 6.17s CPU 6.19s WALL ( 24568 calls) 362 davcio : 0.01s CPU 0.01s WALL ( 21 calls) 363 364 Parallel routines 365 fft_scatter : 0.60s CPU 0.72s WALL ( 24571 calls) 366 367 PWSCF : 26.18s CPU 26.26s WALL 368 369 370 This run was terminated on: 15:35:50 7Feb2017 371 372=------------------------------------------------------------------------------= 373 JOB DONE. 374=------------------------------------------------------------------------------= 375