Program PWSCF v.6.1 (svn rev. 13369) starts on 22Sep2017 at 18:56:27 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 56 processors R & G space division: proc/nbgrp/npool/nimage = 56 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 IMPORTANT: XC functional enforced from input : Exchange-correlation = GAUPBE ( 1 4 20 4 0 0) EXX-fraction = 0.24 Any further DFT definition will be discarded Please, verify this is what you really want Message from routine setup : BEWARE: nonlinear core correction is not consistent with hybrid XC Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used EXX: setup a grid of 189 q-points centered on each k-point (set verbosity='high' to see the list) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 34 34 9 4186 4186 599 Max 35 35 10 4203 4203 620 Sum 1921 1921 517 234711 234711 33839 bravais-lattice index = 4 lattice parameter (alat) = 8.8156 a.u. unit-cell volume = 2034.4964 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 28.00 number of Kohn-Sham states= 35 kinetic-energy cutoff = 90.0000 Ry charge density cutoff = 360.0000 Ry cutoff for Fock operator = 360.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = GAUPBE ( 1 4 20 4 0 0) EXX-fraction = 0.24 Non magnetic calculation with spin-orbit celldm(1)= 8.815571 celldm(2)= 0.000000 celldm(3)= 3.429059 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 3.429059 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 0.291625 ) PseudoPot. # 1 for Pb read from file: /home/pg2/vineet/pseudo/Pb.rel-pbe-n-tm.UPF MD5 check sum: ee740b3c850aca02fc40cd724e2b9d4b Pseudo is Norm-conserving + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.6.1 svn rev. 13369 Using radial grid of 1411 points, 5 beta functions with: l(1) = 2 l(2) = 2 l(3) = 0 l(4) = 1 l(5) = 1 PseudoPot. # 2 for I read from file: /home/pg2/vineet/pseudo/I.rel-pbe-tm.UPF MD5 check sum: b076f975f84ab4a12abbe38487753dad Pseudo is Norm-conserving, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.6.1 svn rev. 13369 Using radial grid of 1247 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 1 atomic species valence mass pseudopotential Pb 14.00 207.20000 Pb( 1.00) I 7.00 126.90447 I( 1.00) 6 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Pb tau( 1) = ( -0.0000000 0.5773503 0.4028535 ) 2 I tau( 2) = ( 0.0000000 0.0000000 0.0022764 ) 3 I tau( 3) = ( 0.5000000 0.2886751 0.8034343 ) number of k points= 27 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044444 k( 2) = ( 0.0000000 0.0769800 0.0000000), wk = 0.0266667 k( 3) = ( 0.0000000 0.1539601 0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2309401 0.0000000), wk = 0.0266667 k( 5) = ( 0.0000000 0.3079201 0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.3849002 0.0000000), wk = 0.0266667 k( 7) = ( 0.0000000 0.4618802 0.0000000), wk = 0.0266667 k( 8) = ( 0.0000000 0.5388603 0.0000000), wk = 0.0266667 k( 9) = ( 0.0666667 0.1154701 0.0000000), wk = 0.0266667 k( 10) = ( 0.0666667 0.1924501 0.0000000), wk = 0.0533333 k( 11) = ( 0.0666667 0.2694301 0.0000000), wk = 0.0533333 k( 12) = ( 0.0666667 0.3464102 0.0000000), wk = 0.0533333 k( 13) = ( 0.0666667 0.4233902 0.0000000), wk = 0.0533333 k( 14) = ( 0.0666667 0.5003702 0.0000000), wk = 0.0533333 k( 15) = ( 0.0666667 0.5773503 0.0000000), wk = 0.0266667 k( 16) = ( 0.1333333 0.2309401 0.0000000), wk = 0.0266667 k( 17) = ( 0.1333333 0.3079201 0.0000000), wk = 0.0533333 k( 18) = ( 0.1333333 0.3849002 0.0000000), wk = 0.0533333 k( 19) = ( 0.1333333 0.4618802 0.0000000), wk = 0.0533333 k( 20) = ( 0.1333333 0.5388603 0.0000000), wk = 0.0533333 k( 21) = ( 0.2000000 0.3464102 0.0000000), wk = 0.0266667 k( 22) = ( 0.2000000 0.4233902 0.0000000), wk = 0.0533333 k( 23) = ( 0.2000000 0.5003702 0.0000000), wk = 0.0533333 k( 24) = ( 0.2000000 0.5773503 0.0000000), wk = 0.0266667 k( 25) = ( 0.2666667 0.4618802 0.0000000), wk = 0.0266667 k( 26) = ( 0.2666667 0.5388603 0.0000000), wk = 0.0533333 k( 27) = ( 0.3333333 0.5773503 0.0000000), wk = 0.0088889 Dense grid: 234711 G-vectors FFT dimensions: ( 54, 54, 192) Estimated max dynamical RAM per process > 13576.78MB Estimated total allocated dynamical RAM > 760299.79MB Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms Check: negative starting charge= -0.000358 starting charge 27.99881, renormalised to 28.00000 negative rho (up, down): 3.580E-04 0.000E+00 Starting wfc are 34 randomized atomic wfcs + 1 random wfc total cpu time spent up to now is 6.4 secs per-process dynamical memory: 39.3 Mb Self-consistent Calculation iteration # 1 ecut= 90.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.69E-04, avg # of iterations = 2.2 negative rho (up, down): 2.301E-04 0.000E+00 total cpu time spent up to now is 37.6 secs total energy = -223.89497498 Ry Harris-Foulkes estimate = -223.94982327 Ry estimated scf accuracy < 0.12912168 Ry iteration # 2 ecut= 90.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.61E-04, avg # of iterations = 2.0 negative rho (up, down): 1.479E-04 0.000E+00 total cpu time spent up to now is 53.4 secs total energy = -223.91172879 Ry Harris-Foulkes estimate = -223.91536951 Ry estimated scf accuracy < 0.01425765 Ry iteration # 3 ecut= 90.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.09E-05, avg # of iterations = 3.2 negative rho (up, down): 5.291E-05 0.000E+00 total cpu time spent up to now is 68.9 secs total energy = -223.91178959 Ry Harris-Foulkes estimate = -223.91256005 Ry estimated scf accuracy < 0.00378359 Ry iteration # 4 ecut= 90.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.35E-05, avg # of iterations = 2.8 total cpu time spent up to now is 87.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 29245 PWs) bands (ev): -19.4366 -19.4366 -19.4361 -19.4361 -16.8696 -16.8696 -16.8613 -16.8613 -16.8537 -16.8537 -13.7783 -13.7783 -13.3278 -13.3278 -8.6207 -8.6207 -3.7798 -3.7798 -3.3388 -3.3388 -2.7254 -2.7254 -2.5865 -2.5865 -2.3995 -2.3995 -2.3402 -2.3402 -0.3960 -0.3960 1.0077 1.0077 1.6262 1.6262 3.2227 k = 0.0000 0.0770 0.0000 ( 29335 PWs) bands (ev): -19.4367 -19.4367 -19.4361 -19.4361 -16.8698 -16.8698 -16.8619 -16.8619 -16.8534 -16.8534 -13.7618 -13.7618 -13.3183 -13.3183 -8.6383 -8.6383 -3.8087 -3.8087 -3.4262 -3.4262 -2.7893 -2.7893 -2.6630 -2.6630 -2.4799 -2.4799 -2.2336 -2.2336 -0.2812 -0.2812 1.0757 1.0757 1.6158 1.6158 3.2947 k = 0.0000 0.1540 0.0000 ( 29365 PWs) bands (ev): -19.4371 -19.4371 -19.4358 -19.4358 -16.8712 -16.8712 -16.8632 -16.8632 -16.8525 -16.8525 -13.7141 -13.7141 -13.2918 -13.2918 -8.6906 -8.6906 -3.9098 -3.9098 -3.6254 -3.6253 -2.9634 -2.9634 -2.8173 -2.8173 -2.5494 -2.5494 -2.1242 -2.1242 -0.0449 -0.0449 1.2584 1.2584 1.6497 1.6498 3.4696 k = 0.0000 0.2309 0.0000 ( 29353 PWs) bands (ev): -19.4378 -19.4378 -19.4353 -19.4353 -16.8746 -16.8746 -16.8637 -16.8637 -16.8510 -16.8510 -13.6396 -13.6396 -13.2537 -13.2537 -8.7743 -8.7743 -4.1101 -4.1100 -3.8252 -3.8251 -3.1436 -3.1436 -3.0080 -3.0080 -2.5560 -2.5560 -2.1215 -2.1215 0.1809 0.1810 1.4598 1.4599 1.8090 1.8091 3.6793 k = 0.0000 0.3079 0.0000 ( 29357 PWs) bands (ev): -19.4385 -19.4385 -19.4347 -19.4347 -16.8793 -16.8793 -16.8636 -16.8636 -16.8491 -16.8491 -13.5466 -13.5466 -13.2125 -13.2125 -8.8808 -8.8808 -4.3718 -4.3718 -3.9762 -3.9762 -3.3043 -3.3042 -3.1467 -3.1467 -2.5582 -2.5582 -2.2132 -2.2132 0.3584 0.3584 1.6025 1.6026 2.0076 2.0077 3.6576 k = 0.0000 0.3849 0.0000 ( 29365 PWs) bands (ev): -19.4393 -19.4393 -19.4341 -19.4341 -16.8841 -16.8841 -16.8634 -16.8634 -16.8472 -16.8472 -13.4468 -13.4468 -13.1783 -13.1783 -8.9932 -8.9932 -4.6169 -4.6169 -4.0797 -4.0797 -3.4247 -3.4247 -3.2521 -3.2521 -2.5626 -2.5626 -2.3390 -2.3390 0.4776 0.4776 1.6952 1.6952 2.1086 2.1088 3.4753 k = 0.0000 0.4619 0.0000 ( 29333 PWs) bands (ev): -19.4398 -19.4398 -19.4337 -19.4337 -16.8878 -16.8878 -16.8632 -16.8632 -16.8456 -16.8456 -13.3562 -13.3562 -13.1599 -13.1599 -9.0886 -9.0886 -4.7991 -4.7991 -4.1393 -4.1393 -3.4883 -3.4883 -3.3475 -3.3475 -2.5746 -2.5746 -2.4372 -2.4372 0.5402 0.5403 1.7458 1.7458 2.1294 2.1295 3.3278 k = 0.0000 0.5389 0.0000 ( 29331 PWs) bands (ev): -19.4401 -19.4401 -19.4334 -19.4334 -16.8899 -16.8899 -16.8631 -16.8631 -16.8447 -16.8447 -13.2964 -13.2964 -13.1583 -13.1583 -9.1437 -9.1437 -4.8952 -4.8952 -4.1648 -4.1648 -3.4917 -3.4917 -3.4292 -3.4292 -2.5940 -2.5940 -2.4777 -2.4777 0.5636 0.5636 1.7662 1.7662 2.1276 2.1276 3.2463 k = 0.0667 0.1155 0.0000 ( 29367 PWs) bands (ev): -19.4370 -19.4370 -19.4359 -19.4359 -16.8706 -16.8706 -16.8629 -16.8629 -16.8528 -16.8528 -13.7297 -13.7297 -13.3003 -13.3003 -8.6733 -8.6733 -3.8719 -3.8718 -3.5671 -3.5671 -2.9595 -2.9594 -2.6777 -2.6777 -2.5856 -2.5856 -2.1463 -2.1463 -0.1065 -0.1065 1.1992 1.1992 1.6287 1.6288 3.4195 k = 0.0667 0.1925 0.0000 ( 29336 PWs) bands (ev): -19.4375 -19.4375 -19.4355 -19.4355 -16.8730 -16.8730 -16.8637 -16.8637 -16.8516 -16.8516 -13.6686 -13.6686 -13.2680 -13.2680 -8.7414 -8.7414 -4.0132 -4.0132 -3.7680 -3.7680 -3.1774 -3.1773 -2.8091 -2.8091 -2.6084 -2.6084 -2.1074 -2.1074 0.1239 0.1239 1.3879 1.3880 1.7257 1.7258 3.6143 k = 0.0667 0.2694 0.0000 ( 29349 PWs) bands (ev): -19.4382 -19.4382 -19.4350 -19.4350 -16.8770 -16.8770 -16.8640 -16.8640 -16.8500 -16.8500 -13.5846 -13.5846 -13.2283 -13.2283 -8.8368 -8.8368 -4.2408 -4.2407 -3.9413 -3.9413 -3.3553 -3.3553 -2.9808 -2.9807 -2.5966 -2.5966 -2.1520 -2.1520 0.3262 0.3262 1.5564 1.5564 1.9045 1.9046 3.7718 k = 0.0667 0.3464 0.0000 ( 29350 PWs) bands (ev): -19.4389 -19.4389 -19.4344 -19.4344 -16.8816 -16.8816 -16.8639 -16.8639 -16.8482 -16.8482 -13.4878 -13.4878 -13.1904 -13.1904 -8.9469 -8.9469 -4.4942 -4.4941 -4.0605 -4.0605 -3.4986 -3.4986 -3.1154 -3.1154 -2.5924 -2.5924 -2.2549 -2.2549 0.4766 0.4766 1.6714 1.6715 2.0533 2.0535 3.6191 k = 0.0667 0.4234 0.0000 ( 29352 PWs) bands (ev): -19.4395 -19.4395 -19.4340 -19.4340 -16.8857 -16.8857 -16.8638 -16.8638 -16.8465 -16.8465 -13.3916 -13.3916 -13.1643 -13.1643 -9.0517 -9.0517 -4.7058 -4.7058 -4.1374 -4.1374 -3.6034 -3.6034 -3.2131 -3.2131 -2.5937 -2.5937 -2.3670 -2.3670 0.5707 0.5707 1.7375 1.7376 2.1161 2.1161 3.4588 k = 0.0667 0.5004 0.0000 ( 29350 PWs) bands (ev): -19.4399 -19.4399 -19.4336 -19.4336 -16.8885 -16.8885 -16.8637 -16.8637 -16.8453 -16.8453 -13.3140 -13.3140 -13.1558 -13.1558 -9.1278 -9.1278 -4.8424 -4.8424 -4.1811 -4.1811 -3.6604 -3.6604 -3.2787 -3.2787 -2.6017 -2.6017 -2.4435 -2.4435 0.6166 0.6166 1.7712 1.7713 2.1244 2.1246 3.3456 k = 0.0667 0.5774 0.0000 ( 29352 PWs) bands (ev): -19.4401 -19.4401 -19.4335 -19.4335 -16.8895 -16.8895 -16.8637 -16.8637 -16.8448 -16.8448 -13.2812 -13.2812 -13.1577 -13.1577 -9.1557 -9.1557 -4.8894 -4.8894 -4.1955 -4.1955 -3.6766 -3.6766 -3.3033 -3.3033 -2.6084 -2.6084 -2.4676 -2.4676 0.6295 0.6295 1.7823 1.7824 2.1216 2.1217 3.3051 k = 0.1333 0.2309 0.0000 ( 29355 PWs) bands (ev): -19.4380 -19.4380 -19.4351 -19.4351 -16.8760 -16.8760 -16.8643 -16.8643 -16.8504 -16.8504 -13.5978 -13.5978 -13.2339 -13.2339 -8.8214 -8.8214 -4.1679 -4.1679 -3.9493 -3.9493 -3.4011 -3.4010 -2.8541 -2.8541 -2.6652 -2.6652 -2.1226 -2.1226 0.3322 0.3322 1.5405 1.5407 1.8408 1.8410 3.8249 k = 0.1333 0.3079 0.0000 ( 29344 PWs) bands (ev): -19.4386 -19.4386 -19.4347 -19.4347 -16.8796 -16.8796 -16.8647 -16.8647 -16.8488 -16.8488 -13.5095 -13.5095 -13.1974 -13.1974 -8.9212 -8.9212 -4.3764 -4.3764 -4.0911 -4.0911 -3.5804 -3.5804 -2.9940 -2.9939 -2.6643 -2.6643 -2.1711 -2.1710 0.5114 0.5114 1.6848 1.6850 1.9602 1.9605 3.8247 k = 0.1333 0.3849 0.0000 ( 29352 PWs) bands (ev): -19.4391 -19.4391 -19.4343 -19.4343 -16.8831 -16.8831 -16.8651 -16.8651 -16.8473 -16.8473 -13.4150 -13.4150 -13.1675 -13.1675 -9.0251 -9.0251 -4.5870 -4.5869 -4.1787 -4.1787 -3.7283 -3.7283 -3.1103 -3.1102 -2.6658 -2.6658 -2.2481 -2.2480 0.6411 0.6412 1.7680 1.7681 2.0680 2.0682 3.7153 k = 0.1333 0.4619 0.0000 ( 29308 PWs) bands (ev): -19.4395 -19.4395 -19.4340 -19.4340 -16.8859 -16.8859 -16.8655 -16.8655 -16.8460 -16.8460 -13.3291 -13.3291 -13.1526 -13.1526 -9.1122 -9.1122 -4.7443 -4.7443 -4.2378 -4.2378 -3.8318 -3.8318 -3.1764 -3.1764 -2.6777 -2.6777 -2.3261 -2.3261 0.7236 0.7237 1.8079 1.8079 2.1210 2.1211 3.5944 k = 0.1333 0.5389 0.0000 ( 29308 PWs) bands (ev): -19.4398 -19.4398 -19.4338 -19.4338 -16.8874 -16.8874 -16.8657 -16.8657 -16.8453 -16.8453 -13.2717 -13.2717 -13.1533 -13.1533 -9.1623 -9.1623 -4.8264 -4.8264 -4.2724 -4.2724 -3.8809 -3.8809 -3.2019 -3.2019 -2.6926 -2.6926 -2.3725 -2.3724 0.7632 0.7633 1.8305 1.8306 2.1257 2.1258 3.5216 k = 0.2000 0.3464 0.0000 ( 29315 PWs) bands (ev): -19.4390 -19.4390 -19.4344 -19.4344 -16.8819 -16.8819 -16.8659 -16.8659 -16.8476 -16.8476 -13.4232 -13.4232 -13.1687 -13.1687 -9.0154 -9.0154 -4.5152 -4.5152 -4.2251 -4.2251 -3.7696 -3.7696 -3.0758 -3.0758 -2.7063 -2.7063 -2.1902 -2.1902 0.6709 0.6710 1.8142 1.8143 2.0193 2.0196 3.9579 k = 0.2000 0.4234 0.0000 ( 29337 PWs) bands (ev): -19.4392 -19.4392 -19.4343 -19.4343 -16.8835 -16.8835 -16.8673 -16.8673 -16.8466 -16.8466 -13.3377 -13.3377 -13.1505 -13.1505 -9.1025 -9.1025 -4.6410 -4.6409 -4.3171 -4.3171 -3.9259 -3.9259 -3.1362 -3.1362 -2.7410 -2.7410 -2.2289 -2.2289 0.7880 0.7881 1.8738 1.8739 2.1128 2.1130 3.9678 k = 0.2000 0.5004 0.0000 ( 29305 PWs) bands (ev): -19.4394 -19.4394 -19.4342 -19.4342 -16.8844 -16.8844 -16.8684 -16.8684 -16.8459 -16.8459 -13.2676 -13.2676 -13.1479 -13.1479 -9.1647 -9.1647 -4.7258 -4.7258 -4.3704 -4.3704 -4.0355 -4.0355 -3.1458 -3.1458 -2.7790 -2.7790 -2.2715 -2.2715 0.8645 0.8646 1.8968 1.8969 2.1671 2.1672 3.8850 k = 0.2000 0.5774 0.0000 ( 29316 PWs) bands (ev): -19.4395 -19.4395 -19.4341 -19.4341 -16.8847 -16.8847 -16.8689 -16.8689 -16.8456 -16.8456 -13.2362 -13.2362 -13.1531 -13.1531 -9.1873 -9.1873 -4.7550 -4.7550 -4.3882 -4.3882 -4.0755 -4.0755 -3.1389 -3.1389 -2.7992 -2.7992 -2.2896 -2.2896 0.8921 0.8922 1.9057 1.9058 2.1769 2.1771 3.8509 k = 0.2667 0.4619 0.0000 ( 29267 PWs) bands (ev): -19.4392 -19.4392 -19.4343 -19.4343 -16.8827 -16.8827 -16.8700 -16.8700 -16.8461 -16.8461 -13.2666 -13.2666 -13.1455 -13.1455 -9.1652 -9.1652 -4.6582 -4.6582 -4.4309 -4.4309 -4.0971 -4.0971 -3.1285 -3.1285 -2.8115 -2.8114 -2.2316 -2.2316 0.8963 0.8964 1.9263 1.9264 2.2017 2.2017 4.3352 k = 0.2667 0.5389 0.0000 ( 29282 PWs) bands (ev): -19.4392 -19.4392 -19.4344 -19.4344 -16.8816 -16.8816 -16.8723 -16.8723 -16.8458 -16.8458 -13.2150 -13.2150 -13.1546 -13.1546 -9.2003 -9.2003 -4.6607 -4.6606 -4.4747 -4.4747 -4.2193 -4.2193 -3.0891 -3.0890 -2.8717 -2.8717 -2.2447 -2.2447 0.9584 0.9585 1.9391 1.9393 2.2618 2.2620 4.2870 k = 0.3333 0.5774 0.0000 ( 29313 PWs) bands (ev): -19.4391 -19.4391 -19.4345 -19.4345 -16.8790 -16.8790 -16.8752 -16.8752 -16.8458 -16.8458 -13.1794 -13.1793 -13.1739 -13.1738 -9.2129 -9.2129 -4.6160 -4.6159 -4.4979 -4.4979 -4.3219 -4.3219 -3.0412 -3.0412 -2.9272 -2.9272 -2.2394 -2.2394 0.9923 0.9924 1.9466 1.9466 2.3105 2.3105 4.5463 highest occupied, lowest unoccupied level (ev): -2.1074 -0.3960 ! total energy = -223.91224645 Ry Harris-Foulkes estimate = -223.91231287 Ry estimated scf accuracy < 0.00061821 Ry convergence has been achieved in 4 iterations ACE energy -6.47283262 EXX: now go back to refine exchange calculation total cpu time spent up to now is 2238.0 secs Self-consistent Calculation iteration # 1 ecut= 90.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.35E-05, avg # of iterations = 3.5 total cpu time spent up to now is 2263.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 29245 PWs) bands (ev): -21.2681 -21.2681 -21.1646 -21.1646 -18.6233 -18.6233 -18.5414 -18.5414 -18.4881 -18.4881 -15.7677 -15.7677 -15.2597 -15.2597 -9.7400 -9.7399 -4.6313 -4.6313 -4.1423 -4.1423 -3.4185 -3.4185 -3.3496 -3.3496 -3.1302 -3.1302 -2.9319 -2.9319 -0.7258 -0.7258 0.8538 0.8539 1.4093 1.4094 3.3110 k = 0.0000 0.0770 0.0000 ( 29335 PWs) bands (ev): -21.3672 -21.3672 -21.3243 -21.3243 -18.7066 -18.7066 -18.6883 -18.6883 -18.6483 -18.6483 -15.9485 -15.9485 -15.4351 -15.4351 -9.8782 -9.8782 -4.7636 -4.7634 -4.3210 -4.3209 -3.5753 -3.5751 -3.4833 -3.4833 -3.2750 -3.2749 -2.9488 -2.9487 -0.6797 -0.6797 0.8788 0.8789 1.3675 1.3678 3.3703 k = 0.0000 0.1540 0.0000 ( 29365 PWs) bands (ev): -21.3570 -21.3570 -21.3067 -21.3067 -18.6978 -18.6978 -18.6758 -18.6758 -18.6295 -18.6295 -15.8869 -15.8869 -15.3919 -15.3919 -9.9276 -9.9276 -4.8388 -4.8384 -4.5119 -4.5116 -3.7276 -3.7272 -3.6085 -3.6085 -3.3293 -3.3291 -2.8386 -2.8385 -0.4489 -0.4488 1.0599 1.0601 1.4123 1.4127 3.5352 k = 0.0000 0.2309 0.0000 ( 29353 PWs) bands (ev): -21.1915 -21.1915 -21.0770 -21.0770 -18.5371 -18.5371 -18.4834 -18.4834 -18.3864 -18.3864 -15.4777 -15.4777 -15.0456 -15.0456 -9.8333 -9.8333 -4.8528 -4.8524 -4.5677 -4.5674 -3.7683 -3.7679 -3.6553 -3.6552 -3.1629 -3.1628 -2.6855 -2.6855 -0.1153 -0.1152 1.3273 1.3274 1.6445 1.6446 3.7643 k = 0.0000 0.3079 0.0000 ( 29357 PWs) bands (ev): -21.1780 -21.1780 -21.0557 -21.0557 -18.5270 -18.5270 -18.4683 -18.4683 -18.3643 -18.3643 -15.3819 -15.3819 -14.9931 -14.9930 -9.9213 -9.9213 -5.0678 -5.0675 -4.6887 -4.6885 -3.9302 -3.9299 -3.7644 -3.7643 -3.1387 -3.1386 -2.7464 -2.7463 0.0829 0.0829 1.4666 1.4667 1.8451 1.8454 3.9050 k = 0.0000 0.3849 0.0000 ( 29365 PWs) bands (ev): -21.2700 -21.2700 -21.1629 -21.1629 -18.6280 -18.6280 -18.5616 -18.5616 -18.4784 -18.4784 -15.3925 -15.3925 -15.0882 -15.0882 -10.1874 -10.1874 -5.4662 -5.4660 -4.9057 -4.9057 -4.1832 -4.1830 -3.9887 -3.9887 -3.2194 -3.2194 -2.9581 -2.9581 0.2223 0.2223 1.5710 1.5711 1.9689 1.9692 3.6889 k = 0.0000 0.4619 0.0000 ( 29333 PWs) bands (ev): -21.3708 -21.3708 -21.3223 -21.3223 -18.7274 -18.7274 -18.6986 -18.6986 -18.6377 -18.6377 -15.4965 -15.4965 -15.2457 -15.2457 -10.4003 -10.4003 -5.7336 -5.7335 -5.0658 -5.0658 -4.3497 -4.3495 -4.1911 -4.1911 -3.3272 -3.3272 -3.1307 -3.1307 0.2360 0.2360 1.5788 1.5789 1.9473 1.9476 3.5131 k = 0.0000 0.5389 0.0000 ( 29331 PWs) bands (ev): -21.3603 -21.3603 -21.3048 -21.3048 -18.7147 -18.7147 -18.6893 -18.6893 -18.6188 -18.6188 -15.4158 -15.4158 -15.2262 -15.2262 -10.4603 -10.4603 -5.8313 -5.8313 -5.0801 -5.0801 -4.3487 -4.3486 -4.2637 -4.2636 -3.3227 -3.3227 -3.1717 -3.1716 0.2736 0.2736 1.6113 1.6113 1.9558 1.9558 3.4347 k = 0.0667 0.1155 0.0000 ( 29367 PWs) bands (ev): -21.2909 -21.2909 -21.1971 -21.1971 -18.6420 -18.6420 -18.5763 -18.5763 -18.5177 -18.5177 -15.7430 -15.7430 -15.2575 -15.2575 -9.8343 -9.8342 -4.7469 -4.7465 -4.4162 -4.4160 -3.7030 -3.7027 -3.3986 -3.3981 -3.3046 -3.3045 -2.7955 -2.7954 -0.4455 -0.4454 1.0569 1.0570 1.4313 1.4315 3.4932 k = 0.0667 0.1925 0.0000 ( 29336 PWs) bands (ev): -21.2985 -21.2985 -21.2276 -21.2276 -18.6411 -18.6411 -18.6094 -18.6094 -18.5457 -18.5457 -15.7364 -15.7364 -15.2658 -15.2658 -9.9075 -9.9075 -4.8567 -4.8562 -4.5818 -4.5815 -3.8628 -3.8625 -3.5647 -3.5644 -3.3156 -3.3155 -2.7628 -2.7627 -0.2717 -0.2715 1.2026 1.2029 1.5004 1.5008 3.6787 k = 0.0667 0.2694 0.0000 ( 29349 PWs) bands (ev): -21.2917 -21.2917 -21.1961 -21.1961 -18.6469 -18.6469 -18.5803 -18.5803 -18.5148 -18.5148 -15.5965 -15.5965 -15.1818 -15.1818 -10.0104 -10.0104 -5.0736 -5.0732 -4.7712 -4.7710 -4.1030 -4.1027 -3.7038 -3.7036 -3.2928 -3.2927 -2.7794 -2.7793 -0.0100 -0.0100 1.3965 1.3965 1.7207 1.7211 3.9501 k = 0.0667 0.3464 0.0000 ( 29350 PWs) bands (ev): -21.3697 -21.3697 -21.3228 -21.3228 -18.7224 -18.7224 -18.6947 -18.6947 -18.6414 -18.6414 -15.6353 -15.6353 -15.2808 -15.2808 -10.2445 -10.2445 -5.4310 -5.4308 -4.9902 -4.9902 -4.3534 -4.3532 -3.9468 -3.9466 -3.3610 -3.3609 -2.9544 -2.9542 0.1361 0.1361 1.4948 1.4949 1.8641 1.8646 3.7932 k = 0.0667 0.4234 0.0000 ( 29352 PWs) bands (ev): -21.1786 -21.1786 -21.0541 -21.0541 -18.5354 -18.5354 -18.4675 -18.4675 -18.3608 -18.3608 -15.1861 -15.1861 -14.9309 -14.9309 -10.1407 -10.1407 -5.4234 -5.4233 -4.8773 -4.8773 -4.3012 -4.3011 -3.8465 -3.8464 -3.1836 -3.1835 -2.8872 -2.8871 0.3446 0.3446 1.6450 1.6452 2.0118 2.0121 3.7063 k = 0.0667 0.5004 0.0000 ( 29350 PWs) bands (ev): -21.2931 -21.2931 -21.1951 -21.1951 -18.6487 -18.6487 -18.5964 -18.5964 -18.5074 -18.5074 -15.2919 -15.2919 -15.0980 -15.0980 -10.3521 -10.3521 -5.6989 -5.6988 -5.0129 -5.0128 -4.4471 -4.4471 -4.0244 -4.0242 -3.2706 -3.2706 -3.0586 -3.0585 0.3579 0.3579 1.6531 1.6531 1.9844 1.9846 3.5647 k = 0.0667 0.5774 0.0000 ( 29352 PWs) bands (ev): -21.3012 -21.3012 -21.2254 -21.2254 -18.6587 -18.6587 -18.6154 -18.6154 -18.5378 -18.5378 -15.2949 -15.2949 -15.1258 -15.1258 -10.3986 -10.3986 -5.7606 -5.7606 -5.0463 -5.0461 -4.4300 -4.4299 -4.1140 -4.1138 -3.2872 -3.2872 -3.1115 -3.1114 0.3366 0.3366 1.6460 1.6460 1.9767 1.9768 3.4922 k = 0.1333 0.2309 0.0000 ( 29355 PWs) bands (ev): -21.2991 -21.2991 -21.2269 -21.2269 -18.6414 -18.6414 -18.6174 -18.6174 -18.5426 -18.5426 -15.6058 -15.6058 -15.2018 -15.2017 -10.0552 -10.0552 -5.0832 -5.0829 -4.8383 -4.8381 -4.2348 -4.2346 -3.6213 -3.6208 -3.3763 -3.3762 -2.7835 -2.7834 0.0322 0.0322 1.4276 1.4278 1.6942 1.6944 3.9180 k = 0.1333 0.3079 0.0000 ( 29344 PWs) bands (ev): -21.3588 -21.3588 -21.3055 -21.3055 -18.7117 -18.7117 -18.6776 -18.6776 -18.6253 -18.6253 -15.6449 -15.6448 -15.2741 -15.2740 -10.2094 -10.2093 -5.3136 -5.3133 -4.9948 -4.9947 -4.4385 -4.4384 -3.7956 -3.7952 -3.4244 -3.4242 -2.8685 -2.8684 0.1509 0.1510 1.5170 1.5171 1.7805 1.7811 3.9841 k = 0.1333 0.3849 0.0000 ( 29352 PWs) bands (ev): -21.2630 -21.2630 -21.1640 -21.1640 -18.6124 -18.6124 -18.5698 -18.5698 -18.4760 -18.4760 -15.3547 -15.3546 -15.0713 -15.0713 -10.2168 -10.2168 -5.4378 -5.4376 -4.9734 -4.9732 -4.4825 -4.4824 -3.8242 -3.8240 -3.3049 -3.3048 -2.8682 -2.8681 0.3536 0.3536 1.6477 1.6477 1.9386 1.9390 3.9054 k = 0.1333 0.4619 0.0000 ( 29308 PWs) bands (ev): -21.1927 -21.1927 -21.0746 -21.0746 -18.5454 -18.5454 -18.4899 -18.4899 -18.3802 -18.3802 -15.1443 -15.1442 -14.9378 -14.9378 -10.2112 -10.2111 -5.4682 -5.4681 -4.9706 -4.9706 -4.5259 -4.5259 -3.8032 -3.8029 -3.2631 -3.2630 -2.8578 -2.8578 0.4713 0.4714 1.7175 1.7177 2.0160 2.0163 3.8317 k = 0.1333 0.5389 0.0000 ( 29308 PWs) bands (ev): -21.3009 -21.3009 -21.2252 -21.2252 -18.6535 -18.6534 -18.6209 -18.6209 -18.5376 -18.5376 -15.2759 -15.2759 -15.1232 -15.1232 -10.4111 -10.4110 -5.6675 -5.6674 -5.1435 -5.1434 -4.7392 -4.7391 -3.9306 -3.9304 -3.4085 -3.4085 -2.9804 -2.9802 0.4998 0.4999 1.7231 1.7232 1.9884 1.9886 3.7750 k = 0.2000 0.3464 0.0000 ( 29315 PWs) bands (ev): -21.2412 -21.2412 -21.1284 -21.1284 -18.6031 -18.6031 -18.5231 -18.5231 -18.4438 -18.4438 -15.3134 -15.3134 -15.0260 -15.0259 -10.1767 -10.1767 -5.3238 -5.3236 -4.9983 -4.9982 -4.5489 -4.5488 -3.7483 -3.7480 -3.3587 -3.3585 -2.7926 -2.7926 0.3825 0.3825 1.7016 1.7018 1.8950 1.8954 4.1675 k = 0.2000 0.4234 0.0000 ( 29337 PWs) bands (ev): -21.2411 -21.2411 -21.1277 -21.1277 -18.5991 -18.5991 -18.5314 -18.5314 -18.4405 -18.4405 -15.2428 -15.2428 -15.0142 -15.0142 -10.2574 -10.2574 -5.4289 -5.4287 -5.0722 -5.0721 -4.6806 -4.6806 -3.7931 -3.7928 -3.3756 -3.3754 -2.8075 -2.8073 0.5078 0.5079 1.7603 1.7605 1.9856 1.9857 4.1866 k = 0.2000 0.5004 0.0000 ( 29305 PWs) bands (ev): -21.3602 -21.3602 -21.3047 -21.3047 -18.7146 -18.7146 -18.6884 -18.6884 -18.6217 -18.6217 -15.3626 -15.3626 -15.2196 -15.2196 -10.4955 -10.4955 -5.6558 -5.6557 -5.2890 -5.2890 -4.9481 -4.9480 -3.9349 -3.9347 -3.5472 -3.5471 -2.9526 -2.9525 0.5555 0.5555 1.7602 1.7604 2.0080 2.0082 4.0941 k = 0.2000 0.5774 0.0000 ( 29316 PWs) bands (ev): -21.2937 -21.2936 -21.1948 -21.1948 -18.6605 -18.6605 -18.5805 -18.5805 -18.5138 -18.5138 -15.2058 -15.2058 -15.0951 -15.0951 -10.4102 -10.4102 -5.5926 -5.5925 -5.2247 -5.2246 -4.8783 -4.8782 -3.8654 -3.8651 -3.4787 -3.4786 -2.9190 -2.9189 0.5955 0.5956 1.7839 1.7841 2.0343 2.0346 4.0283 k = 0.2667 0.4619 0.0000 ( 29267 PWs) bands (ev): -21.2639 -21.2639 -21.1637 -21.1637 -18.6239 -18.6239 -18.5606 -18.5606 -18.4793 -18.4793 -15.1813 -15.1813 -15.0512 -15.0511 -10.3711 -10.3711 -5.4883 -5.4881 -5.2279 -5.2278 -4.9189 -4.9188 -3.8055 -3.8052 -3.4891 -3.4890 -2.8429 -2.8428 0.6314 0.6314 1.8200 1.8202 2.0755 2.0757 4.5460 k = 0.2667 0.5389 0.0000 ( 29282 PWs) bands (ev): -21.3711 -21.3711 -21.3221 -21.3221 -18.7211 -18.7211 -18.7088 -18.7088 -18.6394 -18.6394 -15.3198 -15.3198 -15.2471 -15.2471 -10.5367 -10.5367 -5.6033 -5.6031 -5.3879 -5.3878 -5.1373 -5.1371 -3.8815 -3.8813 -3.6490 -3.6489 -2.9356 -2.9355 0.6462 0.6462 1.7946 1.7948 2.0917 2.0917 4.4869 k = 0.3333 0.5774 0.0000 ( 29313 PWs) bands (ev): -21.2709 -21.2709 -21.1626 -21.1626 -18.6350 -18.6350 -18.5601 -18.5601 -18.4811 -18.4811 -15.1070 -15.1068 -15.0936 -15.0933 -10.4139 -10.4139 -5.4507 -5.4502 -5.2974 -5.2974 -5.1184 -5.1183 -3.7250 -3.7247 -3.5981 -3.5980 -2.8507 -2.8505 0.7281 0.7282 1.8426 1.8427 2.1728 2.1729 4.7446 highest occupied, lowest unoccupied level (ev): -2.6855 -0.7258 ! total energy = -218.72142035 Ry Harris-Foulkes estimate = -218.72343356 Ry estimated scf accuracy < 0.00065855 Ry convergence has been achieved in 1 iterations ACE energy -6.50112586 dexx: -1.106066310532228E-004 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine electrons (1): dexx is negative! Check that exxdiv_treatment is appropriate for the system, or ecutfock may be too low %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine electrons (1): dexx is negative! Check that exxdiv_treatment is appropriate for the system, or ecutfock may be too low %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine electrons (1): dexx is negative! Check that exxdiv_treatment is appropriate for the system, or ecutfock may be too low %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine electrons (1): dexx is negative! Check that exxdiv_treatment is appropriate for the system, or ecutfock may be too low %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine electrons (1): dexx is negative! Check that exxdiv_treatment is appropriate for the system, or ecutfock may be too low %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine electrons (1): dexx is negative! Check that exxdiv_treatment is appropriate for the system, or ecutfock may be too low %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine electrons (1): dexx is negative! Check that exxdiv_treatment is appropriate for the system, or ecutfock may be too low %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine electrons (1): dexx is negative! Check that exxdiv_treatment is appropriate for the system, or ecutfock may be too low %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine electrons (1): dexx is negative! Check that exxdiv_treatment is appropriate for the system, or ecutfock may be too low %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine electrons (1): dexx is negative! Check that exxdiv_treatment is appropriate for the system, or ecutfock may be too low %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine electrons (1): dexx is negative! Check that exxdiv_treatment is appropriate for the system, or ecutfock may be too low %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine electrons (1): dexx is negative! Check that exxdiv_treatment is appropriate for the system, or ecutfock may be too low %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine electrons (1): dexx is negative! Check that exxdiv_treatment is appropriate for the system, or ecutfock may be too low %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine electrons (1): dexx is negative! Check that exxdiv_treatment is appropriate for the system, or ecutfock may be too low %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine electrons (1): dexx is negative! Check that exxdiv_treatment is appropriate for the system, or ecutfock may be too low %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine electrons (1): dexx is negative! Check that exxdiv_treatment is appropriate for the system, or ecutfock may be too low %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine electrons (1): dexx is negative! Check that exxdiv_treatment is appropriate for the system, or ecutfock may be too low %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine electrons (1): dexx is negative! Check that exxdiv_treatment is appropriate for the system, or ecutfock may be too low %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine electrons (1): dexx is negative! Check that exxdiv_treatment is appropriate for the system, or ecutfock may be too low %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine electrons (1): dexx is negative! Check that exxdiv_treatment is appropriate for the system, or ecutfock may be too low %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine electrons (1): dexx is negative! Check that exxdiv_treatment is appropriate for the system, or ecutfock may be too low %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine electrons (1): dexx is negative! Check that exxdiv_treatment is appropriate for the system, or ecutfock may be too low %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine electrons (1): dexx is negative! Check that exxdiv_treatment is appropriate for the system, or ecutfock may be too low %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine electrons (1): dexx is negative! Check that exxdiv_treatment is appropriate for the system, or ecutfock may be too low %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine electrons (1): dexx is negative! Check that exxdiv_treatment is appropriate for the system, or ecutfock may be too low %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine electrons (1): dexx is negative! Check that exxdiv_treatment is appropriate for the system, or ecutfock may be too low %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine electrons (1): dexx is negative! Check that exxdiv_treatment is appropriate for the system, or ecutfock may be too low %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine electrons (1): dexx is negative! Check that exxdiv_treatment is appropriate for the system, or ecutfock may be too low %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine electrons (1): dexx is negative! Check that exxdiv_treatment is appropriate for the system, or ecutfock may be too low %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine electrons (1): dexx is negative! Check that exxdiv_treatment is appropriate for the system, or ecutfock may be too low %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine electrons (1): dexx is negative! Check that exxdiv_treatment is appropriate for the system, or ecutfock may be too low %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine electrons (1): dexx is negative! Check that exxdiv_treatment is appropriate for the system, or ecutfock may be too low %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine electrons (1): dexx is negative! Check that exxdiv_treatment is appropriate for the system, or ecutfock may be too low %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine electrons (1): dexx is negative! Check that exxdiv_treatment is appropriate for the system, or ecutfock may be too low %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine electrons (1): dexx is negative! Check that exxdiv_treatment is appropriate for the system, or ecutfock may be too low %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine electrons (1): dexx is negative! Check that exxdiv_treatment is appropriate for the system, or ecutfock may be too low %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine electrons (1): dexx is negative! Check that exxdiv_treatment is appropriate for the system, or ecutfock may be too low %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine electrons (1): dexx is negative! Check that exxdiv_treatment is appropriate for the system, or ecutfock may be too low %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine electrons (1): dexx is negative! Check that exxdiv_treatment is appropriate for the system, or ecutfock may be too low %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine electrons (1): dexx is negative! Check that exxdiv_treatment is appropriate for the system, or ecutfock may be too low %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine electrons (1): dexx is negative! Check that exxdiv_treatment is appropriate for the system, or ecutfock may be too low %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine electrons (1): dexx is negative! Check that exxdiv_treatment is appropriate for the system, or ecutfock may be too low %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine electrons (1): dexx is negative! Check that exxdiv_treatment is appropriate for the system, or ecutfock may be too low %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine electrons (1): dexx is negative! Check that exxdiv_treatment is appropriate for the system, or ecutfock may be too low %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine electrons (1): dexx is negative! Check that exxdiv_treatment is appropriate for the system, or ecutfock may be too low %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine electrons (1): dexx is negative! Check that exxdiv_treatment is appropriate for the system, or ecutfock may be too low %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine electrons (1): dexx is negative! Check that exxdiv_treatment is appropriate for the system, or ecutfock may be too low %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine electrons (1): dexx is negative! Check that exxdiv_treatment is appropriate for the system, or ecutfock may be too low %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine electrons (1): dexx is negative! Check that exxdiv_treatment is appropriate for the system, or ecutfock may be too low %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine electrons (1): dexx is negative! Check that exxdiv_treatment is appropriate for the system, or ecutfock may be too low %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine electrons (1): dexx is negative! Check that exxdiv_treatment is appropriate for the system, or ecutfock may be too low %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine electrons (1): dexx is negative! Check that exxdiv_treatment is appropriate for the system, or ecutfock may be too low %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine electrons (1): dexx is negative! Check that exxdiv_treatment is appropriate for the system, or ecutfock may be too low %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine electrons (1): dexx is negative! Check that exxdiv_treatment is appropriate for the system, or ecutfock may be too low %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine electrons (1): dexx is negative! Check that exxdiv_treatment is appropriate for the system, or ecutfock may be too low %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine electrons (1): dexx is negative! Check that exxdiv_treatment is appropriate for the system, or ecutfock may be too low %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ...