Program PWSCF v.6.1 (svn rev. 13369) starts on 2Mar2017 at 23:51:40 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Serial multi-threaded version, running on 4 processor cores Reading input from noncolin-constrain_angle.in Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Fe.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 307 155 55 3367 1205 249 bravais-lattice index = 3 lattice parameter (alat) = 5.2170 a.u. unit-cell volume = 70.9958 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 8.00 number of Kohn-Sham states= 16 kinetic-energy cutoff = 25.0000 Ry charge density cutoff = 200.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.2000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) Noncollinear calculation without spin-orbit celldm(1)= 5.217000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 0.500000 0.500000 0.500000 ) a(2) = ( -0.500000 0.500000 0.500000 ) a(3) = ( -0.500000 -0.500000 0.500000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 1.000000 ) b(2) = ( -1.000000 1.000000 0.000000 ) b(3) = ( 0.000000 -1.000000 1.000000 ) PseudoPot. # 1 for Fe read from file: /home/fs395/scratch/QE/espresso/test-suite/..//pseudo/Fe.pz-nd-rrkjus.UPF MD5 check sum: 2e083728ad07023434bc1cc596eb954d Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated by new atomic code, or converted to UPF format Using radial grid of 957 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Fe 8.00 55.84700 Fe( 1.00) 16 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Fe tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 22 Marzari-Vanderbilt smearing, width (Ry)= 0.0500 cart. coord. in units 2pi/alat k( 1) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0270270 k( 2) = ( 0.0625000 0.0625000 0.1875000), wk = 0.0540541 k( 3) = ( 0.0625000 0.0625000 0.3125000), wk = 0.0540541 k( 4) = ( 0.0625000 0.0625000 0.4375000), wk = 0.0540541 k( 5) = ( 0.0625000 0.0625000 0.5625000), wk = 0.0540541 k( 6) = ( 0.0625000 0.0625000 0.6875000), wk = 0.0540541 k( 7) = ( 0.0625000 0.0625000 0.8125000), wk = 0.0540541 k( 8) = ( 0.0625000 0.0625000 0.9375000), wk = 0.0810811 k( 9) = ( 0.0625000 0.1875000 0.1875000), wk = 0.0270270 k( 10) = ( 0.0625000 0.1875000 0.3125000), wk = 0.0540541 k( 11) = ( 0.0625000 0.1875000 0.4375000), wk = 0.0540541 k( 12) = ( 0.1875000 0.0625000 0.0625000), wk = 0.0270270 k( 13) = ( 0.3125000 0.0625000 0.0625000), wk = 0.0270270 k( 14) = ( 0.4375000 0.0625000 0.0625000), wk = 0.0270270 k( 15) = ( 0.5625000 0.0625000 0.0625000), wk = 0.0270270 k( 16) = ( 0.6875000 0.0625000 0.0625000), wk = 0.0270270 k( 17) = ( 0.8125000 0.0625000 0.0625000), wk = 0.0270270 k( 18) = ( 0.1875000 0.1875000 0.0625000), wk = 0.0540541 k( 19) = ( 0.1875000 0.3125000 0.0625000), wk = 0.0540541 k( 20) = ( 0.3125000 0.0625000 0.1875000), wk = 0.0540541 k( 21) = ( 0.1875000 0.4375000 0.0625000), wk = 0.0540541 k( 22) = ( 0.4375000 0.0625000 0.1875000), wk = 0.0540541 Dense grid: 3367 G-vectors FFT dimensions: ( 24, 24, 24) Smooth grid: 1205 G-vectors FFT dimensions: ( 15, 15, 15) Estimated max dynamical RAM per process > 9.39MB Generating pointlists ... new r_m : 0.3572 (alat units) 1.8637 (a.u.) for type 1 Check: negative/imaginary core charge= -0.000013 0.000000 Initial potential from superposition of free atoms starting charge 7.99953, renormalised to 8.00000 constraint energy (Ryd) = 0.00000000 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 6.664635 magnetization : 3.332318 0.000000 0.000000 magnetization/charge: 0.500000 0.000000 0.000000 polar coord.: r, theta, phi [deg] : 3.332318 90.000000 0.000000 constrained theta [deg] : 90.000000 ============================================================================== Starting wfc are 12 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 0.5 secs per-process dynamical memory: 8.2 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 constraint energy (Ryd) = 0.00000000 total cpu time spent up to now is 1.0 secs total energy = -55.69282469 Ry Harris-Foulkes estimate = -55.74047916 Ry estimated scf accuracy < 0.20220538 Ry total magnetization = 2.96 0.00 -0.00 Bohr mag/cell absolute magnetization = 2.96 Bohr mag/cell lambda = 1.00 Ry iteration # 2 ecut= 25.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 2.53E-03, avg # of iterations = 1.0 constraint energy (Ryd) = 0.00000000 total cpu time spent up to now is 1.3 secs total energy = -55.68005815 Ry Harris-Foulkes estimate = -55.70228344 Ry estimated scf accuracy < 0.06290855 Ry total magnetization = 3.05 0.00 -0.00 Bohr mag/cell absolute magnetization = 3.05 Bohr mag/cell lambda = 1.00 Ry iteration # 3 ecut= 25.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 7.86E-04, avg # of iterations = 2.0 constraint energy (Ryd) = 0.00000000 total cpu time spent up to now is 1.6 secs total energy = -55.69823091 Ry Harris-Foulkes estimate = -55.69347498 Ry estimated scf accuracy < 0.00283656 Ry total magnetization = 3.15 -0.00 0.00 Bohr mag/cell absolute magnetization = 3.15 Bohr mag/cell lambda = 1.00 Ry iteration # 4 ecut= 25.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.55E-05, avg # of iterations = 3.7 constraint energy (Ryd) = 0.00000000 total cpu time spent up to now is 2.0 secs total energy = -55.69938139 Ry Harris-Foulkes estimate = -55.69891335 Ry estimated scf accuracy < 0.00071561 Ry total magnetization = 3.12 -0.00 -0.00 Bohr mag/cell absolute magnetization = 3.12 Bohr mag/cell lambda = 1.00 Ry iteration # 5 ecut= 25.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 8.95E-06, avg # of iterations = 2.3 constraint energy (Ryd) = 0.00000000 total cpu time spent up to now is 2.4 secs total energy = -55.69965000 Ry Harris-Foulkes estimate = -55.69965759 Ry estimated scf accuracy < 0.00004735 Ry total magnetization = 3.13 0.00 0.00 Bohr mag/cell absolute magnetization = 3.13 Bohr mag/cell lambda = 1.00 Ry iteration # 6 ecut= 25.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 5.92E-07, avg # of iterations = 3.1 constraint energy (Ryd) = 0.00000000 total cpu time spent up to now is 2.8 secs total energy = -55.69967480 Ry Harris-Foulkes estimate = -55.69967447 Ry estimated scf accuracy < 0.00001979 Ry total magnetization = 3.14 0.00 -0.00 Bohr mag/cell absolute magnetization = 3.14 Bohr mag/cell lambda = 1.00 Ry iteration # 7 ecut= 25.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 2.47E-07, avg # of iterations = 1.0 constraint energy (Ryd) = 0.00000000 total cpu time spent up to now is 3.1 secs total energy = -55.69966537 Ry Harris-Foulkes estimate = -55.69967666 Ry estimated scf accuracy < 0.00001131 Ry total magnetization = 3.15 -0.00 -0.00 Bohr mag/cell absolute magnetization = 3.15 Bohr mag/cell lambda = 1.00 Ry iteration # 8 ecut= 25.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.41E-07, avg # of iterations = 2.0 constraint energy (Ryd) = 0.00000000 total cpu time spent up to now is 3.4 secs total energy = -55.69968182 Ry Harris-Foulkes estimate = -55.69968209 Ry estimated scf accuracy < 0.00000151 Ry total magnetization = 3.17 -0.00 0.00 Bohr mag/cell absolute magnetization = 3.17 Bohr mag/cell lambda = 1.00 Ry iteration # 9 ecut= 25.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.89E-08, avg # of iterations = 2.5 constraint energy (Ryd) = 0.00000000 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 6.412949 magnetization : 3.064514 0.000000 0.000000 magnetization/charge: 0.477863 0.000000 0.000000 polar coord.: r, theta, phi [deg] : 3.064514 90.000000 0.000000 constrained theta [deg] : 90.000000 ============================================================================== total cpu time spent up to now is 3.7 secs End of self-consistent calculation k = 0.0625 0.0625 0.0625 ( 141 PWs) bands (ev): 5.6980 6.4704 11.6738 11.6739 11.9006 13.4640 13.4641 14.6616 14.6616 14.9231 16.5261 16.5262 38.7461 38.7462 39.4530 39.4531 k = 0.0625 0.0625 0.1875 ( 148 PWs) bands (ev): 6.3628 7.1442 11.5774 11.6554 12.1991 13.1688 13.6030 14.5276 14.5998 15.2496 16.1608 16.6985 36.2587 37.2017 37.8446 38.7802 k = 0.0625 0.0625 0.3125 ( 152 PWs) bands (ev): 7.5617 8.3872 11.6130 11.6453 12.6174 12.6601 13.8619 14.4941 14.5168 15.5594 15.7109 16.9717 33.8658 35.0487 35.4789 36.6418 k = 0.0625 0.0625 0.4375 ( 156 PWs) bands (ev): 8.9392 9.9414 11.4539 11.8328 12.3066 13.1125 14.0812 14.4049 14.7031 15.2255 16.2704 17.3549 31.7397 32.7143 33.1531 34.0007 k = 0.0625 0.0625 0.5625 ( 148 PWs) bands (ev): 9.8478 10.8034 11.2890 12.1900 12.5718 13.2431 13.6087 15.0854 15.5244 15.8139 16.8385 18.2376 29.6272 30.1006 31.1476 31.4620 k = 0.0625 0.0625 0.6875 ( 146 PWs) bands (ev): 9.9276 10.1034 11.8324 12.4081 12.7191 13.1703 14.0624 15.6731 16.1985 17.3584 18.3349 20.1521 27.4626 27.7460 28.9128 29.0784 k = 0.0625 0.0625 0.8125 ( 144 PWs) bands (ev): 9.5629 9.5705 11.6847 11.7764 13.4267 13.8827 14.3718 16.5047 17.0620 17.7229 21.5113 22.9158 25.5703 25.8418 26.8438 27.0450 k = 0.0625 0.0625 0.9375 ( 143 PWs) bands (ev): 9.2725 9.2726 11.4403 11.4404 14.0707 14.4112 14.4113 17.3196 17.7636 17.7637 24.4156 24.4156 24.8001 25.4994 25.4994 25.8530 k = 0.0625 0.1875 0.1875 ( 151 PWs) bands (ev): 6.9747 7.7794 11.3147 11.5638 12.6741 13.2499 13.5261 14.2157 14.4027 15.7678 16.2882 16.6085 33.9643 35.1490 36.7275 37.6005 k = 0.0625 0.1875 0.3125 ( 152 PWs) bands (ev): 8.0238 8.9271 11.1711 11.5466 13.0241 13.2334 13.7462 14.0169 14.1892 16.0432 16.3811 16.8470 31.1765 32.5555 34.9136 35.9052 k = 0.0625 0.1875 0.4375 ( 153 PWs) bands (ev): 9.1033 10.3054 11.1842 11.5399 12.8485 13.6944 13.7918 14.1412 14.4615 15.8343 16.9197 17.3616 28.6257 30.1608 32.6048 33.8021 k = 0.1875 0.0625 0.0625 ( 148 PWs) bands (ev): 6.3628 7.1442 11.5774 11.6554 12.1992 13.1688 13.6029 14.5276 14.5997 15.2496 16.1608 16.6985 36.2587 37.2017 37.8446 38.7803 k = 0.3125 0.0625 0.0625 ( 152 PWs) bands (ev): 7.5617 8.3872 11.6130 11.6453 12.6174 12.6602 13.8618 14.4941 14.5168 15.5594 15.7110 16.9716 33.8658 35.0487 35.4789 36.6418 k = 0.4375 0.0625 0.0625 ( 156 PWs) bands (ev): 8.9392 9.9414 11.4539 11.8328 12.3066 13.1126 14.0813 14.4048 14.7031 15.2255 16.2705 17.3548 31.7397 32.7142 33.1531 34.0006 k = 0.5625 0.0625 0.0625 ( 148 PWs) bands (ev): 9.8478 10.8035 11.2890 12.1900 12.5718 13.2431 13.6087 15.0854 15.5244 15.8138 16.8386 18.2375 29.6272 30.1006 31.1477 31.4620 k = 0.6875 0.0625 0.0625 ( 146 PWs) bands (ev): 9.9275 10.1034 11.8324 12.4082 12.7191 13.1702 14.0624 15.6731 16.1985 17.3584 18.3348 20.1521 27.4626 27.7460 28.9128 29.0784 k = 0.8125 0.0625 0.0625 ( 144 PWs) bands (ev): 9.5630 9.5705 11.6847 11.7764 13.4267 13.8826 14.3719 16.5047 17.0619 17.7229 21.5113 22.9158 25.5703 25.8418 26.8438 27.0450 k = 0.1875 0.1875 0.0625 ( 151 PWs) bands (ev): 6.9747 7.7794 11.3147 11.5638 12.6741 13.2499 13.5260 14.2157 14.4026 15.7679 16.2883 16.6085 33.9643 35.1490 36.7274 37.6005 k = 0.1875 0.3125 0.0625 ( 152 PWs) bands (ev): 8.0238 8.9271 11.1711 11.5465 13.0241 13.2334 13.7462 14.0169 14.1891 16.0432 16.3811 16.8470 31.1765 32.5555 34.9137 35.9052 k = 0.3125 0.0625 0.1875 ( 152 PWs) bands (ev): 8.0238 8.9271 11.1711 11.5465 13.0242 13.2334 13.7461 14.0169 14.1892 16.0433 16.3811 16.8469 31.1765 32.5555 34.9136 35.9052 k = 0.1875 0.4375 0.0625 ( 153 PWs) bands (ev): 9.1033 10.3054 11.1842 11.5398 12.8485 13.6945 13.7918 14.1412 14.4615 15.8343 16.9197 17.3616 28.6257 30.1608 32.6048 33.8021 k = 0.4375 0.0625 0.1875 ( 153 PWs) bands (ev): 9.1033 10.3054 11.1842 11.5399 12.8485 13.6945 13.7918 14.1412 14.4614 15.8343 16.9197 17.3616 28.6257 30.1608 32.6048 33.8021 the Fermi energy is 14.6594 ev ! total energy = -55.69968407 Ry Harris-Foulkes estimate = -55.69968286 Ry estimated scf accuracy < 0.00000054 Ry The total energy is the sum of the following terms: one-electron contribution = 8.92839923 Ry hartree contribution = 6.13558485 Ry xc contribution = -26.12293982 Ry ewald contribution = -44.64461207 Ry smearing contrib. (-TS) = 0.00388373 Ry total magnetization = 3.18 0.00 0.00 Bohr mag/cell absolute magnetization = 3.18 Bohr mag/cell lambda = 1.00 Ry convergence has been achieved in 9 iterations Writing output data file pwscf.save init_run : 0.59s CPU 0.44s WALL ( 1 calls) electrons : 6.55s CPU 3.25s WALL ( 1 calls) Called by init_run: wfcinit : 0.19s CPU 0.09s WALL ( 1 calls) potinit : 0.02s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 3.17s CPU 2.30s WALL ( 9 calls) sum_band : 2.77s CPU 0.72s WALL ( 9 calls) v_of_rho : 0.09s CPU 0.08s WALL ( 10 calls) newd : 0.51s CPU 0.13s WALL ( 10 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.04s WALL ( 418 calls) cegterg : 2.88s CPU 2.21s WALL ( 198 calls) Called by sum_band: sum_band:bec : 0.04s CPU 0.01s WALL ( 198 calls) addusdens : 1.20s CPU 0.30s WALL ( 9 calls) Called by *egterg: h_psi : 2.16s CPU 1.44s WALL ( 705 calls) s_psi : 0.09s CPU 0.08s WALL ( 705 calls) g_psi : 0.01s CPU 0.01s WALL ( 485 calls) cdiaghg : 0.33s CPU 0.33s WALL ( 683 calls) Called by h_psi: h_psi:pot : 2.16s CPU 1.43s WALL ( 705 calls) h_psi:calbec : 0.08s CPU 0.08s WALL ( 705 calls) vloc_psi : 1.99s CPU 1.27s WALL ( 705 calls) add_vuspsi : 0.09s CPU 0.09s WALL ( 705 calls) General routines calbec : 0.20s CPU 0.11s WALL ( 903 calls) fft : 0.19s CPU 0.07s WALL ( 308 calls) ffts : 0.01s CPU 0.00s WALL ( 76 calls) fftw : 2.19s CPU 1.09s WALL ( 38112 calls) interpolate : 0.08s CPU 0.02s WALL ( 76 calls) davcio : 0.00s CPU 0.00s WALL ( 22 calls) PWSCF : 7.22s CPU 3.84s WALL This run was terminated on: 23:51:44 2Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=