Program PWSCF v.6.5 starts on 9Feb2020 at 16: 0:14 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); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); 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 1 processors MPI processes distributed on 1 nodes Reading input from scf.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 Cu.rel-pbesol-dn-kjpaw_psl.0.2.UPF: wavefunction(s) 4S 3D 3D renormalized file Mn.rel-pbesol-spn-kjpaw_psl.0.3.1.UPF: wavefunction(s) 3P 3P 3D renormalized file Mn.rel-pbesol-spn-kjpaw_psl.0.3.1.UPF: wavefunction(s) 3P 3P 3D renormalized Fixed quantization axis for GGA: -0.000000 -0.000000 -1.000000 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Message from routine setup: using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 1649 1649 473 83237 83237 12625 bravais-lattice index = 0 lattice parameter (alat) = 7.1810 a.u. unit-cell volume = 615.8584 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 4 number of electrons = 62.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 100.0000 Ry charge density cutoff = 400.0000 Ry convergence threshold = 1.0E-03 mixing beta = 0.7000 number of iterations used = 8 local-TF mixing Exchange-correlation= SLA PW PSX PSC ( 1 4 10 8 0 0 0) Noncollinear calculation with spin-orbit celldm(1)= 7.180959 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) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.663158 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 0.601266 ) PseudoPot. # 1 for As read from file: /storage/condgrp/danielk/qe/pots/As.rel-pbesol-n-kjpaw_psl.0.2.UPF MD5 check sum: 78d022b2681401cdf3828c3a537588ae Pseudo is Projector augmented-wave + core cor, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Shape of augmentation charge: PSQ Using radial grid of 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cu read from file: /storage/condgrp/danielk/qe/pots/Cu.rel-pbesol-dn-kjpaw_psl.0.2.UPF MD5 check sum: 4e11e7fdd7d384d1351ed249d80ff8b0 Pseudo is Projector augmented-wave + core cor, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Shape of augmentation charge: BESSEL Using radial grid of 1199 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Mn read from file: /storage/condgrp/danielk/qe/pots/Mn.rel-pbesol-spn-kjpaw_psl.0.3.1.UPF MD5 check sum: ba42542b263e987943a055c4f4eaca2a Pseudo is Projector augmented-wave + core cor, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.6.3 Shape of augmentation charge: PSQ Using radial grid of 1187 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for Mn read from file: /storage/condgrp/danielk/qe/pots/Mn.rel-pbesol-spn-kjpaw_psl.0.3.1.UPF MD5 check sum: ba42542b263e987943a055c4f4eaca2a Pseudo is Projector augmented-wave + core cor, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.6.3 Shape of augmentation charge: PSQ Using radial grid of 1187 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential As 5.00 1.00000 As( 1.00) Cu 11.00 1.00000 Cu( 1.00) Mn1 15.00 1.00000 Mn( 1.00) Mn2 15.00 1.00000 Mn( 1.00) 8 Sym. Ops. (no inversion) found ( 4 have fractional translation) s frac. trans. isym = 1 identity Time Reversal 0 cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] Time Reversal 0 cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 90 deg rotation - cart. axis [0,0,-1] Time Reversal 0 cryst. s( 3) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 3) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 90 deg rotation - cart. axis [0,0,1] Time Reversal 0 cryst. s( 4) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 inv. 180 deg rotation - cart. axis [0,1,0] Time Reversal 1 cryst. s( 5) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [1,0,0] Time Reversal 1 cryst. s( 6) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [1,1,0] Time Reversal 1 cryst. s( 7) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,-1,0] Time Reversal 1 cryst. s( 8) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) Cartesian axes site n. atom positions (alat units) 1 As tau( 1) = ( 0.0000000 0.5000000 1.2224211 ) 2 As tau( 2) = ( 0.5000000 0.0000000 0.4407368 ) 3 Cu tau( 3) = ( 0.5000000 0.5000000 0.0000000 ) 4 Cu tau( 4) = ( 0.0000000 0.0000000 0.0000000 ) 5 Mn1 tau( 5) = ( 0.0000000 0.5000000 0.5588211 ) 6 Mn2 tau( 6) = ( 0.5000000 0.0000000 1.1043368 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 As tau( 1) = ( 0.0000000 0.5000000 0.7350000 ) 2 As tau( 2) = ( 0.5000000 0.0000000 0.2650000 ) 3 Cu tau( 3) = ( 0.5000000 0.5000000 0.0000000 ) 4 Cu tau( 4) = ( 0.0000000 0.0000000 0.0000000 ) 5 Mn1 tau( 5) = ( 0.0000000 0.5000000 0.3360000 ) 6 Mn2 tau( 6) = ( 0.5000000 0.0000000 0.6640000 ) number of k points= 6 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000 k( 2) = ( 0.0000000 0.0000000 -0.3006329), wk = 0.1250000 k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000 k( 4) = ( 0.0000000 -0.5000000 -0.3006329), wk = 0.2500000 k( 5) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.1250000 k( 6) = ( -0.5000000 -0.5000000 -0.3006329), wk = 0.1250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000 k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.1250000 k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000 k( 4) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.2500000 k( 5) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.1250000 k( 6) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.1250000 Dense grid: 83237 G-vectors FFT dimensions: ( 48, 48, 80) Dynamical RAM for wfc: 24.12 MB Dynamical RAM for wfc (w. buffer): 168.85 MB Dynamical RAM for str. fact: 5.08 MB Dynamical RAM for local pot: 0.00 MB Dynamical RAM for nlocal pot: 26.03 MB Dynamical RAM for qrad: 19.21 MB Dynamical RAM for rho,v,vnew: 32.12 MB Dynamical RAM for rhoin: 10.71 MB Dynamical RAM for rho*nmix: 81.29 MB Dynamical RAM for G-vectors: 5.40 MB Dynamical RAM for h,s,v(r/c): 4.23 MB Dynamical RAM for : 0.38 MB Dynamical RAM for psi: 96.48 MB Dynamical RAM for hpsi: 96.48 MB Dynamical RAM for spsi: 96.48 MB Dynamical RAM for wfcinit/wfcrot: 43.99 MB Dynamical RAM for addusdens: 781.11 MB Estimated static dynamical RAM per process > 366.27 MB Estimated max dynamical RAM per process > 1.12 GB Generating pointlists ... new r_m : 0.2737 (alat units) 1.9657 (a.u.) for type 1 new r_m : 0.2749 (alat units) 1.9743 (a.u.) for type 2 new r_m : 0.2737 (alat units) 1.9657 (a.u.) for type 3 new r_m : 0.2737 (alat units) 1.9657 (a.u.) for type 4 Check: negative core charge= -0.000009 Initial potential from superposition of free atoms starting charge 61.99822, renormalised to 62.00000 constraint energy (Ry) = 2820.28449817 ============================================================================== atom number 1 relative position : 0.0000 0.5000 1.2224 charge : 2.932632 magnetization : 0.000000 0.000000 0.073220 magnetization/charge: 0.000000 0.000000 0.024967 polar coord.: r, theta, phi [deg] : 0.073220 0.000000 360.000000 constrained moment : 0.000000 0.000000 0.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.5000 0.0000 0.4407 charge : 2.932632 magnetization : 0.000000 0.000000 -0.073220 magnetization/charge: 0.000000 0.000000 -0.024967 polar coord.: r, theta, phi [deg] : 0.073220 180.000000 360.000000 constrained moment : 0.000000 0.000000 0.000000 ============================================================================== ============================================================================== atom number 3 relative position : 0.5000 0.5000 0.0000 charge : 9.865142 magnetization : 0.000000 0.000000 -0.000000 magnetization/charge: 0.000000 0.000000 -0.000000 polar coord.: r, theta, phi [deg] : 0.000000 360.000000 360.000000 constrained moment : 0.000000 0.000000 0.000000 ============================================================================== ============================================================================== atom number 4 relative position : 0.0000 0.0000 0.0000 charge : 9.865142 magnetization : 0.000000 0.000000 -0.000000 magnetization/charge: 0.000000 0.000000 -0.000000 polar coord.: r, theta, phi [deg] : 0.000000 360.000000 360.000000 constrained moment : 0.000000 0.000000 0.000000 ============================================================================== ============================================================================== atom number 5 relative position : 0.0000 0.5000 0.5588 charge : 13.149435 magnetization : 0.000000 0.000000 -12.874715 magnetization/charge: 0.000000 0.000000 -0.979108 polar coord.: r, theta, phi [deg] : 12.874715 180.000000 360.000000 constrained moment : -0.000000 -0.000000 -1.000000 ============================================================================== ============================================================================== atom number 6 relative position : 0.5000 0.0000 1.1043 charge : 13.149435 magnetization : 0.000000 0.000000 12.874715 magnetization/charge: 0.000000 0.000000 0.979108 polar coord.: r, theta, phi [deg] : 12.874715 0.000000 360.000000 constrained moment : 0.000000 0.000000 1.000000 ============================================================================== Starting wfcs are 92 randomized atomic wfcs Checking if some PAW data can be deallocated... total cpu time spent up to now is 24.8 secs Self-consistent Calculation iteration # 1 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 constraint energy (Ry) = 14.74733728 total cpu time spent up to now is 57.9 secs total energy = -1333.64297244 Ry Harris-Foulkes estimate = -1345.03234785 Ry estimated scf accuracy < 17.51452537 Ry total magnetization = 0.00 -0.00 -0.08 Bohr mag/cell absolute magnetization = 7.13 Bohr mag/cell lambda = 10.00 Ry iteration # 2 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 constraint energy (Ry) = 3.24323381 total cpu time spent up to now is 91.1 secs total energy = -1332.57140976 Ry Harris-Foulkes estimate = -1337.22318098 Ry estimated scf accuracy < 30.31022750 Ry total magnetization = -0.00 0.00 0.01 Bohr mag/cell absolute magnetization = 1.34 Bohr mag/cell lambda = 10.00 Ry iteration # 3 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 constraint energy (Ry) = 3.89012991 total cpu time spent up to now is 122.5 secs total energy = -1334.67566464 Ry Harris-Foulkes estimate = -1335.78272843 Ry estimated scf accuracy < 1.10417091 Ry total magnetization = 0.00 -0.00 0.23 Bohr mag/cell absolute magnetization = 3.49 Bohr mag/cell lambda = 10.00 Ry iteration # 4 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.78E-03, avg # of iterations = 3.5 constraint energy (Ry) = 3.45441746 total cpu time spent up to now is 158.5 secs total energy = -1335.10960100 Ry Harris-Foulkes estimate = -1335.80476644 Ry estimated scf accuracy < 5.52439634 Ry total magnetization = -0.00 -0.00 -1.35 Bohr mag/cell absolute magnetization = 2.47 Bohr mag/cell lambda = 10.00 Ry iteration # 5 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.78E-03, avg # of iterations = 2.7 constraint energy (Ry) = 3.29228167 total cpu time spent up to now is 192.0 secs total energy = -1335.29093937 Ry Harris-Foulkes estimate = -1335.47044477 Ry estimated scf accuracy < 2.01703870 Ry total magnetization = -0.00 0.00 0.78 Bohr mag/cell absolute magnetization = 3.10 Bohr mag/cell lambda = 10.00 Ry iteration # 6 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.78E-03, avg # of iterations = 1.3 constraint energy (Ry) = 2.66920068 total cpu time spent up to now is 223.9 secs total energy = -1335.38499015 Ry Harris-Foulkes estimate = -1335.38529343 Ry estimated scf accuracy < 0.03808621 Ry total magnetization = -0.00 0.00 0.24 Bohr mag/cell absolute magnetization = 3.02 Bohr mag/cell lambda = 10.00 Ry iteration # 7 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.14E-05, avg # of iterations = 3.8 constraint energy (Ry) = 2.01024753 total cpu time spent up to now is 269.3 secs total energy = -1335.39635005 Ry Harris-Foulkes estimate = -1335.39842280 Ry estimated scf accuracy < 0.04005607 Ry total magnetization = -0.00 -0.00 -0.00 Bohr mag/cell absolute magnetization = 2.93 Bohr mag/cell lambda = 10.00 Ry iteration # 8 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.14E-05, avg # of iterations = 1.0 constraint energy (Ry) = 1.76442787 total cpu time spent up to now is 307.1 secs total energy = -1335.39158791 Ry Harris-Foulkes estimate = -1335.39675225 Ry estimated scf accuracy < 0.03275093 Ry total magnetization = 0.00 -0.00 0.00 Bohr mag/cell absolute magnetization = 2.95 Bohr mag/cell lambda = 10.00 Ry iteration # 9 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.28E-05, avg # of iterations = 1.0 constraint energy (Ry) = 1.86575190 total cpu time spent up to now is 341.0 secs total energy = -1335.39238069 Ry Harris-Foulkes estimate = -1335.39276359 Ry estimated scf accuracy < 0.00882868 Ry total magnetization = -0.00 0.00 0.00 Bohr mag/cell absolute magnetization = 2.97 Bohr mag/cell lambda = 10.00 Ry iteration # 10 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.42E-05, avg # of iterations = 2.3 constraint energy (Ry) = 1.86661933 total cpu time spent up to now is 379.4 secs total energy = -1335.39234141 Ry Harris-Foulkes estimate = -1335.39272105 Ry estimated scf accuracy < 0.00366086 Ry total magnetization = 0.00 0.00 0.00 Bohr mag/cell absolute magnetization = 2.96 Bohr mag/cell lambda = 10.00 Ry iteration # 11 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.90E-06, avg # of iterations = 3.5 constraint energy (Ry) = 2.06009829 ============================================================================== atom number 1 relative position : 0.0000 0.5000 1.2224 charge : 2.819651 magnetization : 0.000000 0.000000 -0.005416 magnetization/charge: 0.000000 0.000000 -0.001921 polar coord.: r, theta, phi [deg] : 0.005416 180.000000 360.000000 constrained moment : 0.000000 0.000000 0.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.5000 0.0000 0.4407 charge : 2.820510 magnetization : -0.000000 0.000000 0.002965 magnetization/charge: -0.000000 0.000000 0.001051 polar coord.: r, theta, phi [deg] : 0.002965 0.000000 360.000000 constrained moment : 0.000000 0.000000 0.000000 ============================================================================== ============================================================================== atom number 3 relative position : 0.5000 0.5000 0.0000 charge : 9.761737 magnetization : -0.000000 0.000000 -0.000335 magnetization/charge: -0.000000 0.000000 -0.000034 polar coord.: r, theta, phi [deg] : 0.000335 180.000000 360.000000 constrained moment : 0.000000 0.000000 0.000000 ============================================================================== ============================================================================== atom number 4 relative position : 0.0000 0.0000 0.0000 charge : 9.761737 magnetization : 0.000000 -0.000000 -0.000335 magnetization/charge: 0.000000 -0.000000 -0.000034 polar coord.: r, theta, phi [deg] : 0.000335 180.000000 360.000000 constrained moment : 0.000000 0.000000 0.000000 ============================================================================== ============================================================================== atom number 5 relative position : 0.0000 0.5000 0.5588 charge : 13.236239 magnetization : -0.000000 0.000000 -1.317809 magnetization/charge: -0.000000 0.000000 -0.099561 polar coord.: r, theta, phi [deg] : 1.317809 180.000000 360.000000 constrained moment : -0.000000 -0.000000 -1.000000 ============================================================================== ============================================================================== atom number 6 relative position : 0.5000 0.0000 1.1043 charge : 13.210925 magnetization : -0.000000 0.000000 1.323989 magnetization/charge: -0.000000 0.000000 0.100219 polar coord.: r, theta, phi [deg] : 1.323989 0.000000 360.000000 constrained moment : 0.000000 0.000000 1.000000 ============================================================================== total cpu time spent up to now is 420.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10419 PWs) bands (ev): -66.6745 -66.6682 -65.8397 -65.8105 -36.3786 -36.3633 -35.8403 -35.8342 -35.2968 -35.2816 -34.6617 -34.6403 -34.6300 -34.6199 -34.2989 -34.2673 -1.0794 -1.0793 0.3358 0.3361 5.2875 5.2898 7.1542 7.1574 7.3859 7.3870 7.4320 7.4329 7.7452 7.7478 8.3606 8.3627 8.4551 8.4576 8.6299 8.6305 8.6609 8.6617 9.2600 9.2640 9.6557 9.6584 9.7312 9.7377 9.7646 9.7646 9.8809 9.8810 10.5011 10.5112 11.3771 11.3813 11.3869 11.3885 11.4388 11.4447 11.5599 11.5781 11.6398 11.6516 11.7786 11.7878 11.8397 11.8499 12.0724 12.0947 13.1479 13.1509 13.3588 13.3658 13.5120 13.5183 14.2018 14.2119 14.5208 14.5260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3006 ( 10438 PWs) bands (ev): -66.6745 -66.6682 -65.8397 -65.8105 -36.3786 -36.3633 -35.8403 -35.8342 -35.2968 -35.2816 -34.6617 -34.6403 -34.6300 -34.6199 -34.2989 -34.2673 -0.6204 -0.6201 -0.3052 -0.3050 6.0583 6.0615 6.4879 6.4910 7.3985 7.3993 7.4379 7.4386 7.7474 7.7501 8.5042 8.5048 8.5422 8.5448 8.7028 8.7037 8.7818 8.7842 9.2608 9.2647 9.2719 9.2747 9.6394 9.6412 9.6688 9.6714 9.7351 9.7370 10.2661 10.2730 11.1446 11.1496 11.2402 11.2454 11.3610 11.3723 11.6837 11.6987 11.8911 11.9030 12.0898 12.1109 12.2273 12.2309 12.3042 12.3074 13.2208 13.2340 13.3108 13.3240 13.6003 13.6143 14.4456 14.4488 15.1816 15.1861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 10446 PWs) bands (ev): -66.6744 -66.6681 -65.8396 -65.8104 -36.3798 -36.3644 -35.8408 -35.8347 -35.2984 -35.2832 -34.6614 -34.6386 -34.6325 -34.6211 -34.3006 -34.2690 0.3066 0.3118 0.3130 0.3179 5.8243 5.8275 5.8973 5.9013 7.1576 7.1579 7.1732 7.1780 7.7652 7.7663 7.7836 7.7862 8.2869 8.2880 8.2984 8.2999 8.4698 8.4713 8.4750 8.4766 8.7452 8.7477 8.7490 8.7505 9.2241 9.2264 9.2437 9.2471 10.0687 10.0765 10.2922 10.3031 11.4136 11.4199 11.5623 11.5747 11.7621 11.7639 11.8892 11.9042 12.1726 12.1934 12.3731 12.3773 12.8035 12.8225 12.9400 12.9646 14.2981 14.3089 14.6299 14.6476 15.7521 15.7538 15.8406 15.8466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.3006 ( 10380 PWs) bands (ev): -66.6744 -66.6681 -65.8396 -65.8104 -36.3798 -36.3644 -35.8408 -35.8347 -35.2984 -35.2832 -34.6614 -34.6386 -34.6325 -34.6211 -34.3006 -34.2690 0.3593 0.3646 0.3669 0.3718 5.2254 5.2267 5.2748 5.2782 7.5406 7.5432 7.5663 7.5688 7.7898 7.7911 7.8126 7.8152 8.2792 8.2802 8.2820 8.2834 8.4693 8.4706 8.4707 8.4724 8.7521 8.7555 8.7561 8.7584 9.7999 9.8022 9.9683 9.9740 9.9757 9.9819 10.1269 10.1364 11.4192 11.4238 11.5501 11.5617 11.5979 11.6109 12.0187 12.0243 12.3100 12.3269 12.8542 12.8806 13.3609 13.3645 13.3843 13.3963 14.1310 14.1350 14.4338 14.4461 14.4980 14.5060 14.7476 14.7631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 10384 PWs) bands (ev): -66.6743 -66.6680 -65.8395 -65.8103 -36.3809 -36.3656 -35.8412 -35.8351 -35.2999 -35.2848 -34.6614 -34.6386 -34.6333 -34.6219 -34.3023 -34.2707 0.8349 0.8405 0.8428 0.8480 5.7952 5.7955 5.7956 5.7963 7.5497 7.5522 7.5673 7.5691 7.9432 7.9433 7.9463 7.9479 8.0501 8.0517 8.0546 8.0580 8.8150 8.8182 8.8198 8.8230 8.8945 8.8954 8.9182 8.9227 8.9656 8.9657 8.9838 8.9858 9.7095 9.7114 9.7126 9.7144 10.7060 10.7071 10.7131 10.7143 11.5838 11.5994 11.6703 11.6794 12.0362 12.0410 12.6332 12.6361 12.8728 12.8796 13.0007 13.0166 13.0366 13.0491 13.0546 13.0561 13.1716 13.1912 13.2505 13.2577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.3006 ( 10344 PWs) bands (ev): -66.6743 -66.6680 -65.8395 -65.8103 -36.3809 -36.3656 -35.8412 -35.8351 -35.2999 -35.2848 -34.6614 -34.6386 -34.6333 -34.6219 -34.3023 -34.2707 0.8559 0.8615 0.8643 0.8695 5.9505 5.9511 5.9513 5.9522 7.4127 7.4133 7.4135 7.4142 7.8308 7.8333 7.8333 7.8351 8.0561 8.0569 8.0749 8.0755 8.1292 8.1306 8.1417 8.1419 8.7990 8.7995 8.8023 8.8029 8.9581 8.9582 8.9779 8.9797 10.0361 10.0371 10.0386 10.0398 10.8343 10.8429 10.8432 10.8522 11.5855 11.6011 11.9013 11.9098 12.1022 12.1074 12.8818 12.8877 12.9407 12.9463 12.9935 13.0051 13.0154 13.0219 13.0569 13.0825 15.2318 15.2359 15.2699 15.2716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 highest occupied, lowest unoccupied level (ev): 12.3269 11.8397 ! total energy = -1335.39219512 Ry Harris-Foulkes estimate = -1335.39256658 Ry estimated scf accuracy < 0.00097775 Ry total all-electron energy = -20282.926936 Ry The total energy is the sum of the following terms: one-electron contribution = -331.53798803 Ry hartree contribution = 191.60104580 Ry xc contribution = -146.22513814 Ry ewald contribution = -425.82196397 Ry one-center paw contrib. = -623.40815078 Ry -> PAW hartree energy AE = 545.94518488 Ry -> PAW hartree energy PS = -516.95342581 Ry -> PAW xc energy AE = -795.30181398 Ry -> PAW xc energy PS = 142.90190413 Ry -> total E_H with PAW = 220.59280488 Ry -> total E_XC with PAW = -798.62504800 Ry total magnetization = -0.00 0.00 0.00 Bohr mag/cell absolute magnetization = 2.96 Bohr mag/cell lambda = 10.00 Ry convergence has been achieved in 11 iterations Writing output data file /storage/condgrp/danielk/qe/CuMnAs/out/cumnas.save/ init_run : 18.72s CPU 19.59s WALL ( 1 calls) electrons : 379.88s CPU 395.68s WALL ( 1 calls) Called by init_run: wfcinit : 6.68s CPU 6.83s WALL ( 1 calls) wfcinit:atom : 0.07s CPU 0.12s WALL ( 6 calls) wfcinit:wfcr : 5.70s CPU 5.76s WALL ( 6 calls) potinit : 5.90s CPU 6.01s WALL ( 1 calls) hinit0 : 4.17s CPU 4.19s WALL ( 1 calls) Called by electrons: c_bands : 180.04s CPU 182.94s WALL ( 11 calls) sum_band : 107.93s CPU 114.30s WALL ( 11 calls) v_of_rho : 4.08s CPU 4.11s WALL ( 12 calls) v_h : 0.04s CPU 0.04s WALL ( 12 calls) v_xc : 4.02s CPU 4.05s WALL ( 12 calls) newd : 26.09s CPU 32.91s WALL ( 12 calls) PAW_pot : 66.83s CPU 66.93s WALL ( 12 calls) mix_rho : 2.07s CPU 2.15s WALL ( 11 calls) Called by c_bands: init_us_2 : 2.17s CPU 2.18s WALL ( 138 calls) cegterg : 163.97s CPU 166.83s WALL ( 66 calls) Called by sum_band: sum_band:bec : 0.43s CPU 0.43s WALL ( 66 calls) addusdens : 73.49s CPU 79.77s WALL ( 11 calls) Called by *egterg: h_psi : 128.23s CPU 129.32s WALL ( 243 calls) s_psi : 9.10s CPU 9.10s WALL ( 243 calls) g_psi : 0.85s CPU 0.85s WALL ( 171 calls) cdiaghg : 1.85s CPU 1.86s WALL ( 237 calls) cegterg:over : 11.50s CPU 11.51s WALL ( 171 calls) cegterg:upda : 8.05s CPU 8.56s WALL ( 171 calls) cegterg:last : 4.15s CPU 4.16s WALL ( 66 calls) Called by h_psi: h_psi:calbec : 8.73s CPU 8.73s WALL ( 243 calls) vloc_psi : 109.63s CPU 109.80s WALL ( 243 calls) add_vuspsi : 9.07s CPU 9.07s WALL ( 243 calls) General routines calbec : 12.15s CPU 12.16s WALL ( 309 calls) fft : 0.57s CPU 0.57s WALL ( 342 calls) ffts : 0.48s CPU 0.48s WALL ( 288 calls) fftw : 103.58s CPU 103.76s WALL ( 59524 calls) Parallel routines PAW routines PAW_pot : 66.83s CPU 66.93s WALL ( 12 calls) PAW_symme : 0.10s CPU 0.10s WALL ( 23 calls) PWSCF : 6m43.73s CPU 7m 2.18s WALL This run was terminated on: 16: 7:16 9Feb2020 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=