<div dir="ltr">Help please i can found a solution to this problem<div><a href="http://pwscf.in">pwscf.in</a><br></div><div>&CONTROL<br> calculation = 'scf'<br> etot_conv_thr = 2.0000000000d-01<br> forc_conv_thr = 1.0000000000d-01<br> outdir = './out/'<br> prefix = 'aiida'<br> pseudo_dir = './pseudo/'<br> tprnfor = .true.<br> tstress = .true.<br> verbosity = 'high'<br>/<br>&SYSTEM<br> degauss = 2.2049585400d-02<br> ecutrho = 4.4000000000d+02<br> ecutwfc = 5.5000000000d+01<br> ibrav = 0<br> nat = 20<br> nosym = .True.<br> nspin = 2<br> ntyp = 3<br> occupations = 'smearing'<br> smearing = 'cold'<br> starting_magnetization(1) = 1.0000000000d-01<br> starting_magnetization(2) = 1.0000000000d-01<br> starting_magnetization(3) = 5.3846153846d-01<br>/<br>&ELECTRONS<br> conv_thr = 4.0000000000d-09<br> electron_maxstep = 80<br> mixing_beta = 4.0000000000d-01<br>/<br>ATOMIC_SPECIES<br>Cu 63.546 Cu_ONCV_PBE-1.0.UPF<br>O 15.9994 O_ONCV_PBE_FR-1.0.UPF<br>Pr 140.90765 Pr_ONCV.UPF<br>ATOMIC_POSITIONS angstrom<br>Cu 2.7070635000 0.0000000000 0.0000000000<br>Cu 2.7070635000 3.8305160000 0.0000000000<br>Cu 0.0000000000 0.0000000000 2.7170665000<br>Cu 0.0000000000 3.8305160000 2.7170665000<br>O 2.6910117499 5.7457740000 0.3543332498<br>O 1.1936017502 0.2710199998 1.2137267502<br>O 1.1936017502 3.5594960002 1.2137267502<br>O 3.9006652502 0.2710199998 1.5033397498<br>O 3.9006652502 3.5594960002 1.5033397498<br>O 5.3980752499 5.7457740000 2.3627332502<br>O 0.0160517501 1.9152580000 3.0713997498<br>O 1.5134617498 4.1015359998 3.9307932502<br>O 1.5134617498 7.3900120002 3.9307932502<br>O 4.2205252498 4.1015359998 4.2204062498<br>O 4.2205252498 7.3900120002 4.2204062498<br>O 2.7231152501 1.9152580000 5.0797997502<br>Pr 5.2284752500 1.9152580000 0.0344397498<br>Pr 2.5214117500 1.9152580000 2.6826267502<br>Pr 2.8927152500 5.7457740000 2.7515062498<br>Pr 0.1856517500 5.7457740000 5.3996932502<br>K_POINTS crystal<br>240<br> 0.0000000000 0.0000000000 0.0000000000 1<br> 0.0227272727 0.0000000000 0.0000000000 1<br> 0.0454545455 0.0000000000 0.0000000000 1<br> 0.0681818182 0.0000000000 0.0000000000 1<br> 0.0909090909 0.0000000000 0.0000000000 1<br> 0.1136363636 0.0000000000 0.0000000000 1<br> 0.1363636364 0.0000000000 0.0000000000 1<br> 0.1590909091 0.0000000000 0.0000000000 1<br> 0.1818181818 0.0000000000 0.0000000000 1<br> 0.2045454545 0.0000000000 0.0000000000 1<br> 0.2272727273 0.0000000000 0.0000000000 1<br> 0.2500000000 0.0000000000 0.0000000000 1<br> 0.2727272727 0.0000000000 0.0000000000 1<br> 0.2954545455 0.0000000000 0.0000000000 1<br> 0.3181818182 0.0000000000 0.0000000000 1<br> 0.3409090909 0.0000000000 0.0000000000 1<br> 0.3636363636 0.0000000000 0.0000000000 1<br> 0.3863636364 0.0000000000 0.0000000000 1<br> 0.4090909091 0.0000000000 0.0000000000 1<br> 0.4318181818 0.0000000000 0.0000000000 1<br> 0.4545454545 0.0000000000 0.0000000000 1<br> 0.4772727273 0.0000000000 0.0000000000 1<br> 0.5000000000 0.0000000000 0.0000000000 1<br> 0.5000000000 0.0333333333 0.0000000000 1<br> 0.5000000000 0.0666666667 0.0000000000 1<br> 0.5000000000 0.1000000000 0.0000000000 1<br> 0.5000000000 0.1333333333 0.0000000000 1<br> 0.5000000000 0.1666666667 0.0000000000 1<br> 0.5000000000 0.2000000000 0.0000000000 1<br> 0.5000000000 0.2333333333 0.0000000000 1<br> 0.5000000000 0.2666666667 0.0000000000 1<br> 0.5000000000 0.3000000000 0.0000000000 1<br> 0.5000000000 0.3333333333 0.0000000000 1<br> 0.5000000000 0.3666666667 0.0000000000 1<br> 0.5000000000 0.4000000000 0.0000000000 1<br> 0.5000000000 0.4333333333 0.0000000000 1<br> 0.5000000000 0.4666666667 0.0000000000 1<br> 0.5000000000 0.5000000000 0.0000000000 1<br> 0.4772727273 0.5000000000 0.0000000000 1<br> 0.4545454545 0.5000000000 0.0000000000 1<br> 0.4318181818 0.5000000000 0.0000000000 1<br> 0.4090909091 0.5000000000 0.0000000000 1<br> 0.3863636364 0.5000000000 0.0000000000 1<br> 0.3636363636 0.5000000000 0.0000000000 1<br> 0.3409090909 0.5000000000 0.0000000000 1<br> 0.3181818182 0.5000000000 0.0000000000 1<br> 0.2954545455 0.5000000000 0.0000000000 1<br> 0.2727272727 0.5000000000 0.0000000000 1<br> 0.2500000000 0.5000000000 0.0000000000 1<br> 0.2272727273 0.5000000000 0.0000000000 1<br> 0.2045454545 0.5000000000 0.0000000000 1<br> 0.1818181818 0.5000000000 0.0000000000 1<br> 0.1590909091 0.5000000000 0.0000000000 1<br> 0.1363636364 0.5000000000 0.0000000000 1<br> 0.1136363636 0.5000000000 0.0000000000 1<br> 0.0909090909 0.5000000000 0.0000000000 1<br> 0.0681818182 0.5000000000 0.0000000000 1<br> 0.0454545455 0.5000000000 0.0000000000 1<br> 0.0227272727 0.5000000000 0.0000000000 1<br> 0.0000000000 0.5000000000 0.0000000000 1<br> 0.0000000000 0.4666666667 0.0000000000 1<br> 0.0000000000 0.4333333333 0.0000000000 1<br> 0.0000000000 0.4000000000 0.0000000000 1<br> 0.0000000000 0.3666666667 0.0000000000 1<br> 0.0000000000 0.3333333333 0.0000000000 1<br> 0.0000000000 0.3000000000 0.0000000000 1<br> 0.0000000000 0.2666666667 0.0000000000 1<br> 0.0000000000 0.2333333333 0.0000000000 1<br> 0.0000000000 0.2000000000 0.0000000000 1<br> 0.0000000000 0.1666666667 0.0000000000 1<br> 0.0000000000 0.1333333333 0.0000000000 1<br> 0.0000000000 0.1000000000 0.0000000000 1<br> 0.0000000000 0.0666666667 0.0000000000 1<br> 0.0000000000 0.0333333333 0.0000000000 1<br> 0.0000000000 0.0000000000 0.0000000000 1<br> 0.0000000000 0.0000000000 0.0227272727 1<br> 0.0000000000 0.0000000000 0.0454545455 1<br> 0.0000000000 0.0000000000 0.0681818182 1<br> 0.0000000000 0.0000000000 0.0909090909 1<br> 0.0000000000 0.0000000000 0.1136363636 1<br> 0.0000000000 0.0000000000 0.1363636364 1<br> 0.0000000000 0.0000000000 0.1590909091 1<br> 0.0000000000 0.0000000000 0.1818181818 1<br> 0.0000000000 0.0000000000 0.2045454545 1<br> 0.0000000000 0.0000000000 0.2272727273 1<br> 0.0000000000 0.0000000000 0.2500000000 1<br> 0.0000000000 0.0000000000 0.2727272727 1<br> 0.0000000000 0.0000000000 0.2954545455 1<br> 0.0000000000 0.0000000000 0.3181818182 1<br> 0.0000000000 0.0000000000 0.3409090909 1<br> 0.0000000000 0.0000000000 0.3636363636 1<br> 0.0000000000 0.0000000000 0.3863636364 1<br> 0.0000000000 0.0000000000 0.4090909091 1<br> 0.0000000000 0.0000000000 0.4318181818 1<br> 0.0000000000 0.0000000000 0.4545454545 1<br> 0.0000000000 0.0000000000 0.4772727273 1<br> 0.0000000000 0.0000000000 0.5000000000 1<br> 0.0227272727 0.0000000000 0.5000000000 1<br> 0.0454545455 0.0000000000 0.5000000000 1<br> 0.0681818182 0.0000000000 0.5000000000 1<br> 0.0909090909 0.0000000000 0.5000000000 1<br> 0.1136363636 0.0000000000 0.5000000000 1<br> 0.1363636364 0.0000000000 0.5000000000 1<br> 0.1590909091 0.0000000000 0.5000000000 1<br> 0.1818181818 0.0000000000 0.5000000000 1<br> 0.2045454545 0.0000000000 0.5000000000 1<br> 0.2272727273 0.0000000000 0.5000000000 1<br> 0.2500000000 0.0000000000 0.5000000000 1<br> 0.2727272727 0.0000000000 0.5000000000 1<br> 0.2954545455 0.0000000000 0.5000000000 1<br> 0.3181818182 0.0000000000 0.5000000000 1<br> 0.3409090909 0.0000000000 0.5000000000 1<br> 0.3636363636 0.0000000000 0.5000000000 1<br> 0.3863636364 0.0000000000 0.5000000000 1<br> 0.4090909091 0.0000000000 0.5000000000 1<br> 0.4318181818 0.0000000000 0.5000000000 1<br> 0.4545454545 0.0000000000 0.5000000000 1<br> 0.4772727273 0.0000000000 0.5000000000 1<br> 0.5000000000 0.0000000000 0.5000000000 1<br> 0.5000000000 0.0333333333 0.5000000000 1<br> 0.5000000000 0.0666666667 0.5000000000 1<br> 0.5000000000 0.1000000000 0.5000000000 1<br> 0.5000000000 0.1333333333 0.5000000000 1<br> 0.5000000000 0.1666666667 0.5000000000 1<br> 0.5000000000 0.2000000000 0.5000000000 1<br> 0.5000000000 0.2333333333 0.5000000000 1<br> 0.5000000000 0.2666666667 0.5000000000 1<br> 0.5000000000 0.3000000000 0.5000000000 1<br> 0.5000000000 0.3333333333 0.5000000000 1<br> 0.5000000000 0.3666666667 0.5000000000 1<br> 0.5000000000 0.4000000000 0.5000000000 1<br> 0.5000000000 0.4333333333 0.5000000000 1<br> 0.5000000000 0.4666666667 0.5000000000 1<br> 0.5000000000 0.5000000000 0.5000000000 1<br> 0.4772727273 0.5000000000 0.5000000000 1<br> 0.4545454545 0.5000000000 0.5000000000 1<br> 0.4318181818 0.5000000000 0.5000000000 1<br> 0.4090909091 0.5000000000 0.5000000000 1<br> 0.3863636364 0.5000000000 0.5000000000 1<br> 0.3636363636 0.5000000000 0.5000000000 1<br> 0.3409090909 0.5000000000 0.5000000000 1<br> 0.3181818182 0.5000000000 0.5000000000 1<br> 0.2954545455 0.5000000000 0.5000000000 1<br> 0.2727272727 0.5000000000 0.5000000000 1<br> 0.2500000000 0.5000000000 0.5000000000 1<br> 0.2272727273 0.5000000000 0.5000000000 1<br> 0.2045454545 0.5000000000 0.5000000000 1<br> 0.1818181818 0.5000000000 0.5000000000 1<br> 0.1590909091 0.5000000000 0.5000000000 1<br> 0.1363636364 0.5000000000 0.5000000000 1<br> 0.1136363636 0.5000000000 0.5000000000 1<br> 0.0909090909 0.5000000000 0.5000000000 1<br> 0.0681818182 0.5000000000 0.5000000000 1<br> 0.0454545455 0.5000000000 0.5000000000 1<br> 0.0227272727 0.5000000000 0.5000000000 1<br> 0.0000000000 0.5000000000 0.5000000000 1<br> 0.0000000000 0.4666666667 0.5000000000 1<br> 0.0000000000 0.4333333333 0.5000000000 1<br> 0.0000000000 0.4000000000 0.5000000000 1<br> 0.0000000000 0.3666666667 0.5000000000 1<br> 0.0000000000 0.3333333333 0.5000000000 1<br> 0.0000000000 0.3000000000 0.5000000000 1<br> 0.0000000000 0.2666666667 0.5000000000 1<br> 0.0000000000 0.2333333333 0.5000000000 1<br> 0.0000000000 0.2000000000 0.5000000000 1<br> 0.0000000000 0.1666666667 0.5000000000 1<br> 0.0000000000 0.1333333333 0.5000000000 1<br> 0.0000000000 0.1000000000 0.5000000000 1<br> 0.0000000000 0.0666666667 0.5000000000 1<br> 0.0000000000 0.0333333333 0.5000000000 1<br> 0.0000000000 0.0000000000 0.5000000000 1<br> 0.5000000000 0.0000000000 0.0000000000 1<br> 0.5000000000 0.0000000000 0.0227272727 1<br> 0.5000000000 0.0000000000 0.0454545455 1<br> 0.5000000000 0.0000000000 0.0681818182 1<br> 0.5000000000 0.0000000000 0.0909090909 1<br> 0.5000000000 0.0000000000 0.1136363636 1<br> 0.5000000000 0.0000000000 0.1363636364 1<br> 0.5000000000 0.0000000000 0.1590909091 1<br> 0.5000000000 0.0000000000 0.1818181818 1<br> 0.5000000000 0.0000000000 0.2045454545 1<br> 0.5000000000 0.0000000000 0.2272727273 1<br> 0.5000000000 0.0000000000 0.2500000000 1<br> 0.5000000000 0.0000000000 0.2727272727 1<br> 0.5000000000 0.0000000000 0.2954545455 1<br> 0.5000000000 0.0000000000 0.3181818182 1<br> 0.5000000000 0.0000000000 0.3409090909 1<br> 0.5000000000 0.0000000000 0.3636363636 1<br> 0.5000000000 0.0000000000 0.3863636364 1<br> 0.5000000000 0.0000000000 0.4090909091 1<br> 0.5000000000 0.0000000000 0.4318181818 1<br> 0.5000000000 0.0000000000 0.4545454545 1<br> 0.5000000000 0.0000000000 0.4772727273 1<br> 0.5000000000 0.0000000000 0.5000000000 1<br> 0.0000000000 0.5000000000 0.0000000000 1<br> 0.0000000000 0.5000000000 0.0227272727 1<br> 0.0000000000 0.5000000000 0.0454545455 1<br> 0.0000000000 0.5000000000 0.0681818182 1<br> 0.0000000000 0.5000000000 0.0909090909 1<br> 0.0000000000 0.5000000000 0.1136363636 1<br> 0.0000000000 0.5000000000 0.1363636364 1<br> 0.0000000000 0.5000000000 0.1590909091 1<br> 0.0000000000 0.5000000000 0.1818181818 1<br> 0.0000000000 0.5000000000 0.2045454545 1<br> 0.0000000000 0.5000000000 0.2272727273 1<br> 0.0000000000 0.5000000000 0.2500000000 1<br> 0.0000000000 0.5000000000 0.2727272727 1<br> 0.0000000000 0.5000000000 0.2954545455 1<br> 0.0000000000 0.5000000000 0.3181818182 1<br> 0.0000000000 0.5000000000 0.3409090909 1<br> 0.0000000000 0.5000000000 0.3636363636 1<br> 0.0000000000 0.5000000000 0.3863636364 1<br> 0.0000000000 0.5000000000 0.4090909091 1<br> 0.0000000000 0.5000000000 0.4318181818 1<br> 0.0000000000 0.5000000000 0.4545454545 1<br> 0.0000000000 0.5000000000 0.4772727273 1<br> 0.0000000000 0.5000000000 0.5000000000 1<br> 0.5000000000 0.5000000000 0.0000000000 1<br> 0.5000000000 0.5000000000 0.0227272727 1<br> 0.5000000000 0.5000000000 0.0454545455 1<br> 0.5000000000 0.5000000000 0.0681818182 1<br> 0.5000000000 0.5000000000 0.0909090909 1<br> 0.5000000000 0.5000000000 0.1136363636 1<br> 0.5000000000 0.5000000000 0.1363636364 1<br> 0.5000000000 0.5000000000 0.1590909091 1<br> 0.5000000000 0.5000000000 0.1818181818 1<br> 0.5000000000 0.5000000000 0.2045454545 1<br> 0.5000000000 0.5000000000 0.2272727273 1<br> 0.5000000000 0.5000000000 0.2500000000 1<br> 0.5000000000 0.5000000000 0.2727272727 1<br> 0.5000000000 0.5000000000 0.2954545455 1<br> 0.5000000000 0.5000000000 0.3181818182 1<br> 0.5000000000 0.5000000000 0.3409090909 1<br> 0.5000000000 0.5000000000 0.3636363636 1<br> 0.5000000000 0.5000000000 0.3863636364 1<br> 0.5000000000 0.5000000000 0.4090909091 1<br> 0.5000000000 0.5000000000 0.4318181818 1<br> 0.5000000000 0.5000000000 0.4545454545 1<br> 0.5000000000 0.5000000000 0.4772727273 1<br> 0.5000000000 0.5000000000 0.5000000000 1<br>CELL_PARAMETERS angstrom<br> 5.4141270000 0.0000000000 0.0000000000<br> 0.0000000000 7.6610320000 0.0000000000<br> 0.0000000000 0.0000000000 5.4341330000<br> 0.0000000000 0.0000000000 5.4341330000<br></div><div>Pwnscf.in <br>&CONTROL<br> calculation = 'nscf'<br> etot_conv_thr = 2.0000000000d-01<br> forc_conv_thr = 1.0000000000d-01<br> outdir = './out/'<br> prefix = 'aiida'<br> pseudo_dir = './pseudo/'<br> tprnfor = .true.<br> tstress = .true.<br> verbosity = 'high'<br>/<br>&SYSTEM<br> degauss = 2.2049585400d-02<br> ecutrho = 4.4000000000d+02<br> ecutwfc = 5.5000000000d+01<br> ibrav = 0<br> nat = 20<br> nosym = .True.<br> nspin = 2<br> ntyp = 3<br> occupations = 'smearing'<br> smearing = 'cold'<br> starting_magnetization(1) = 1.0000000000d-01<br> starting_magnetization(2) = 1.0000000000d-01<br> starting_magnetization(3) = 5.3846153846d-01<br>/<br>&ELECTRONS<br> conv_thr = 4.0000000000d-09<br> electron_maxstep = 80<br> mixing_beta = 4.0000000000d-01<br>/<br>ATOMIC_SPECIES<br>Cu 63.546 Cu_pbe_v1.2.uspp.F.UPF<br>O 15.9994 O.pbe-n-kjpaw_psl.0.1.UPF<br>Pr 140.90765 Pr.GGA-PBE-paw-v1.0.UPF<br>ATOMIC_POSITIONS angstrom<br>Cu 2.7070635000 0.0000000000 0.0000000000<br>Cu 2.7070635000 3.8305160000 0.0000000000<br>Cu 0.0000000000 0.0000000000 2.7170665000<br>Cu 0.0000000000 3.8305160000 2.7170665000<br>O 2.6910117499 5.7457740000 0.3543332498<br>O 1.1936017502 0.2710199998 1.2137267502<br>O 1.1936017502 3.5594960002 1.2137267502<br>O 3.9006652502 0.2710199998 1.5033397498<br>O 3.9006652502 3.5594960002 1.5033397498<br>O 5.3980752499 5.7457740000 2.3627332502<br>O 0.0160517501 1.9152580000 3.0713997498<br>O 1.5134617498 4.1015359998 3.9307932502<br>O 1.5134617498 7.3900120002 3.9307932502<br>O 4.2205252498 4.1015359998 4.2204062498<br>O 4.2205252498 7.3900120002 4.2204062498<br>O 2.7231152501 1.9152580000 5.0797997502<br>Pr 5.2284752500 1.9152580000 0.0344397498<br>Pr 2.5214117500 1.9152580000 2.6826267502<br>Pr 2.8927152500 5.7457740000 2.7515062498<br>Pr 0.1856517500 5.7457740000 5.3996932502<br>K_POINTS crystal<br>240<br> 0.0000000000 0.0000000000 0.0000000000 1<br> 0.0227272727 0.0000000000 0.0000000000 1<br> 0.0454545455 0.0000000000 0.0000000000 1<br> 0.0681818182 0.0000000000 0.0000000000 1<br> 0.0909090909 0.0000000000 0.0000000000 1<br> 0.1136363636 0.0000000000 0.0000000000 1<br> 0.1363636364 0.0000000000 0.0000000000 1<br> 0.1590909091 0.0000000000 0.0000000000 1<br> 0.1818181818 0.0000000000 0.0000000000 1<br> 0.2045454545 0.0000000000 0.0000000000 1<br> 0.2272727273 0.0000000000 0.0000000000 1<br> 0.2500000000 0.0000000000 0.0000000000 1<br> 0.2727272727 0.0000000000 0.0000000000 1<br> 0.2954545455 0.0000000000 0.0000000000 1<br> 0.3181818182 0.0000000000 0.0000000000 1<br> 0.3409090909 0.0000000000 0.0000000000 1<br> 0.3636363636 0.0000000000 0.0000000000 1<br> 0.3863636364 0.0000000000 0.0000000000 1<br> 0.4090909091 0.0000000000 0.0000000000 1<br> 0.4318181818 0.0000000000 0.0000000000 1<br> 0.4545454545 0.0000000000 0.0000000000 1<br> 0.4772727273 0.0000000000 0.0000000000 1<br> 0.5000000000 0.0000000000 0.0000000000 1<br> 0.5000000000 0.0333333333 0.0000000000 1<br> 0.5000000000 0.0666666667 0.0000000000 1<br> 0.5000000000 0.1000000000 0.0000000000 1<br> 0.5000000000 0.1333333333 0.0000000000 1<br> 0.5000000000 0.1666666667 0.0000000000 1<br> 0.5000000000 0.2000000000 0.0000000000 1<br> 0.5000000000 0.2333333333 0.0000000000 1<br> 0.5000000000 0.2666666667 0.0000000000 1<br> 0.5000000000 0.3000000000 0.0000000000 1<br> 0.5000000000 0.3333333333 0.0000000000 1<br> 0.5000000000 0.3666666667 0.0000000000 1<br> 0.5000000000 0.4000000000 0.0000000000 1<br> 0.5000000000 0.4333333333 0.0000000000 1<br> 0.5000000000 0.4666666667 0.0000000000 1<br> 0.5000000000 0.5000000000 0.0000000000 1<br> 0.4772727273 0.5000000000 0.0000000000 1<br> 0.4545454545 0.5000000000 0.0000000000 1<br> 0.4318181818 0.5000000000 0.0000000000 1<br> 0.4090909091 0.5000000000 0.0000000000 1<br> 0.3863636364 0.5000000000 0.0000000000 1<br> 0.3636363636 0.5000000000 0.0000000000 1<br> 0.3409090909 0.5000000000 0.0000000000 1<br> 0.3181818182 0.5000000000 0.0000000000 1<br> 0.2954545455 0.5000000000 0.0000000000 1<br> 0.2727272727 0.5000000000 0.0000000000 1<br> 0.2500000000 0.5000000000 0.0000000000 1<br> 0.2272727273 0.5000000000 0.0000000000 1<br> 0.2045454545 0.5000000000 0.0000000000 1<br> 0.1818181818 0.5000000000 0.0000000000 1<br> 0.1590909091 0.5000000000 0.0000000000 1<br> 0.1363636364 0.5000000000 0.0000000000 1<br> 0.1136363636 0.5000000000 0.0000000000 1<br> 0.0909090909 0.5000000000 0.0000000000 1<br> 0.0681818182 0.5000000000 0.0000000000 1<br> 0.0454545455 0.5000000000 0.0000000000 1<br> 0.0227272727 0.5000000000 0.0000000000 1<br> 0.0000000000 0.5000000000 0.0000000000 1<br> 0.0000000000 0.4666666667 0.0000000000 1<br> 0.0000000000 0.4333333333 0.0000000000 1<br> 0.0000000000 0.4000000000 0.0000000000 1<br> 0.0000000000 0.3666666667 0.0000000000 1<br> 0.0000000000 0.3333333333 0.0000000000 1<br> 0.0000000000 0.3000000000 0.0000000000 1<br> 0.0000000000 0.2666666667 0.0000000000 1<br> 0.0000000000 0.2333333333 0.0000000000 1<br> 0.0000000000 0.2000000000 0.0000000000 1<br> 0.0000000000 0.1666666667 0.0000000000 1<br> 0.0000000000 0.1333333333 0.0000000000 1<br> 0.0000000000 0.1000000000 0.0000000000 1<br> 0.0000000000 0.0666666667 0.0000000000 1<br> 0.0000000000 0.0333333333 0.0000000000 1<br> 0.0000000000 0.0000000000 0.0000000000 1<br> 0.0000000000 0.0000000000 0.0227272727 1<br> 0.0000000000 0.0000000000 0.0454545455 1<br> 0.0000000000 0.0000000000 0.0681818182 1<br> 0.0000000000 0.0000000000 0.0909090909 1<br> 0.0000000000 0.0000000000 0.1136363636 1<br> 0.0000000000 0.0000000000 0.1363636364 1<br> 0.0000000000 0.0000000000 0.1590909091 1<br> 0.0000000000 0.0000000000 0.1818181818 1<br> 0.0000000000 0.0000000000 0.2045454545 1<br> 0.0000000000 0.0000000000 0.2272727273 1<br> 0.0000000000 0.0000000000 0.2500000000 1<br> 0.0000000000 0.0000000000 0.2727272727 1<br> 0.0000000000 0.0000000000 0.2954545455 1<br> 0.0000000000 0.0000000000 0.3181818182 1<br> 0.0000000000 0.0000000000 0.3409090909 1<br> 0.0000000000 0.0000000000 0.3636363636 1<br> 0.0000000000 0.0000000000 0.3863636364 1<br> 0.0000000000 0.0000000000 0.4090909091 1<br> 0.0000000000 0.0000000000 0.4318181818 1<br> 0.0000000000 0.0000000000 0.4545454545 1<br> 0.0000000000 0.0000000000 0.4772727273 1<br> 0.0000000000 0.0000000000 0.5000000000 1<br> 0.0227272727 0.0000000000 0.5000000000 1<br> 0.0454545455 0.0000000000 0.5000000000 1<br> 0.0681818182 0.0000000000 0.5000000000 1<br> 0.0909090909 0.0000000000 0.5000000000 1<br> 0.1136363636 0.0000000000 0.5000000000 1<br> 0.1363636364 0.0000000000 0.5000000000 1<br> 0.1590909091 0.0000000000 0.5000000000 1<br> 0.1818181818 0.0000000000 0.5000000000 1<br> 0.2045454545 0.0000000000 0.5000000000 1<br> 0.2272727273 0.0000000000 0.5000000000 1<br> 0.2500000000 0.0000000000 0.5000000000 1<br> 0.2727272727 0.0000000000 0.5000000000 1<br> 0.2954545455 0.0000000000 0.5000000000 1<br> 0.3181818182 0.0000000000 0.5000000000 1<br> 0.3409090909 0.0000000000 0.5000000000 1<br> 0.3636363636 0.0000000000 0.5000000000 1<br> 0.3863636364 0.0000000000 0.5000000000 1<br> 0.4090909091 0.0000000000 0.5000000000 1<br> 0.4318181818 0.0000000000 0.5000000000 1<br> 0.4545454545 0.0000000000 0.5000000000 1<br> 0.4772727273 0.0000000000 0.5000000000 1<br> 0.5000000000 0.0000000000 0.5000000000 1<br> 0.5000000000 0.0333333333 0.5000000000 1<br> 0.5000000000 0.0666666667 0.5000000000 1<br> 0.5000000000 0.1000000000 0.5000000000 1<br> 0.5000000000 0.1333333333 0.5000000000 1<br> 0.5000000000 0.1666666667 0.5000000000 1<br> 0.5000000000 0.2000000000 0.5000000000 1<br> 0.5000000000 0.2333333333 0.5000000000 1<br> 0.5000000000 0.2666666667 0.5000000000 1<br> 0.5000000000 0.3000000000 0.5000000000 1<br> 0.5000000000 0.3333333333 0.5000000000 1<br> 0.5000000000 0.3666666667 0.5000000000 1<br> 0.5000000000 0.4000000000 0.5000000000 1<br> 0.5000000000 0.4333333333 0.5000000000 1<br> 0.5000000000 0.4666666667 0.5000000000 1<br> 0.5000000000 0.5000000000 0.5000000000 1<br> 0.4772727273 0.5000000000 0.5000000000 1<br> 0.4545454545 0.5000000000 0.5000000000 1<br> 0.4318181818 0.5000000000 0.5000000000 1<br> 0.4090909091 0.5000000000 0.5000000000 1<br> 0.3863636364 0.5000000000 0.5000000000 1<br> 0.3636363636 0.5000000000 0.5000000000 1<br> 0.3409090909 0.5000000000 0.5000000000 1<br> 0.3181818182 0.5000000000 0.5000000000 1<br> 0.2954545455 0.5000000000 0.5000000000 1<br> 0.2727272727 0.5000000000 0.5000000000 1<br> 0.2500000000 0.5000000000 0.5000000000 1<br> 0.2272727273 0.5000000000 0.5000000000 1<br> 0.2045454545 0.5000000000 0.5000000000 1<br> 0.1818181818 0.5000000000 0.5000000000 1<br> 0.1590909091 0.5000000000 0.5000000000 1<br> 0.1363636364 0.5000000000 0.5000000000 1<br> 0.1136363636 0.5000000000 0.5000000000 1<br> 0.0909090909 0.5000000000 0.5000000000 1<br> 0.0681818182 0.5000000000 0.5000000000 1<br> 0.0454545455 0.5000000000 0.5000000000 1<br> 0.0227272727 0.5000000000 0.5000000000 1<br> 0.0000000000 0.5000000000 0.5000000000 1<br> 0.0000000000 0.4666666667 0.5000000000 1<br> 0.0000000000 0.4333333333 0.5000000000 1<br> 0.0000000000 0.4000000000 0.5000000000 1<br> 0.0000000000 0.3666666667 0.5000000000 1<br> 0.0000000000 0.3333333333 0.5000000000 1<br> 0.0000000000 0.3000000000 0.5000000000 1<br> 0.0000000000 0.2666666667 0.5000000000 1<br> 0.0000000000 0.2333333333 0.5000000000 1<br> 0.0000000000 0.2000000000 0.5000000000 1<br> 0.0000000000 0.1666666667 0.5000000000 1<br> 0.0000000000 0.1333333333 0.5000000000 1<br> 0.0000000000 0.1000000000 0.5000000000 1<br> 0.0000000000 0.0666666667 0.5000000000 1<br> 0.0000000000 0.0333333333 0.5000000000 1<br> 0.0000000000 0.0000000000 0.5000000000 1<br> 0.5000000000 0.0000000000 0.0000000000 1<br> 0.5000000000 0.0000000000 0.0227272727 1<br> 0.5000000000 0.0000000000 0.0454545455 1<br> 0.5000000000 0.0000000000 0.0681818182 1<br> 0.5000000000 0.0000000000 0.0909090909 1<br> 0.5000000000 0.0000000000 0.1136363636 1<br> 0.5000000000 0.0000000000 0.1363636364 1<br> 0.5000000000 0.0000000000 0.1590909091 1<br> 0.5000000000 0.0000000000 0.1818181818 1<br> 0.5000000000 0.0000000000 0.2045454545 1<br> 0.5000000000 0.0000000000 0.2272727273 1<br> 0.5000000000 0.0000000000 0.2500000000 1<br> 0.5000000000 0.0000000000 0.2727272727 1<br> 0.5000000000 0.0000000000 0.2954545455 1<br> 0.5000000000 0.0000000000 0.3181818182 1<br> 0.5000000000 0.0000000000 0.3409090909 1<br> 0.5000000000 0.0000000000 0.3636363636 1<br> 0.5000000000 0.0000000000 0.3863636364 1<br> 0.5000000000 0.0000000000 0.4090909091 1<br> 0.5000000000 0.0000000000 0.4318181818 1<br> 0.5000000000 0.0000000000 0.4545454545 1<br> 0.5000000000 0.0000000000 0.4772727273 1<br> 0.5000000000 0.0000000000 0.5000000000 1<br> 0.0000000000 0.5000000000 0.0000000000 1<br> 0.0000000000 0.5000000000 0.0227272727 1<br> 0.0000000000 0.5000000000 0.0454545455 1<br> 0.0000000000 0.5000000000 0.0681818182 1<br> 0.0000000000 0.5000000000 0.0909090909 1<br> 0.0000000000 0.5000000000 0.1136363636 1<br> 0.0000000000 0.5000000000 0.1363636364 1<br> 0.0000000000 0.5000000000 0.1590909091 1<br> 0.0000000000 0.5000000000 0.1818181818 1<br> 0.0000000000 0.5000000000 0.2045454545 1<br> 0.0000000000 0.5000000000 0.2272727273 1<br> 0.0000000000 0.5000000000 0.2500000000 1<br> 0.0000000000 0.5000000000 0.2727272727 1<br> 0.0000000000 0.5000000000 0.2954545455 1<br> 0.0000000000 0.5000000000 0.3181818182 1<br> 0.0000000000 0.5000000000 0.3409090909 1<br> 0.0000000000 0.5000000000 0.3636363636 1<br> 0.0000000000 0.5000000000 0.3863636364 1<br> 0.0000000000 0.5000000000 0.4090909091 1<br> 0.0000000000 0.5000000000 0.4318181818 1<br> 0.0000000000 0.5000000000 0.4545454545 1<br> 0.0000000000 0.5000000000 0.4772727273 1<br> 0.0000000000 0.5000000000 0.5000000000 1<br> 0.5000000000 0.5000000000 0.0000000000 1<br> 0.5000000000 0.5000000000 0.0227272727 1<br> 0.5000000000 0.5000000000 0.0454545455 1<br> 0.5000000000 0.5000000000 0.0681818182 1<br> 0.5000000000 0.5000000000 0.0909090909 1<br> 0.5000000000 0.5000000000 0.1136363636 1<br> 0.5000000000 0.5000000000 0.1363636364 1<br> 0.5000000000 0.5000000000 0.1590909091 1<br> 0.5000000000 0.5000000000 0.1818181818 1<br> 0.5000000000 0.5000000000 0.2045454545 1<br> 0.5000000000 0.5000000000 0.2272727273 1<br> 0.5000000000 0.5000000000 0.2500000000 1<br> 0.5000000000 0.5000000000 0.2727272727 1<br> 0.5000000000 0.5000000000 0.2954545455 1<br> 0.5000000000 0.5000000000 0.3181818182 1<br> 0.5000000000 0.5000000000 0.3409090909 1<br> 0.5000000000 0.5000000000 0.3636363636 1<br> 0.5000000000 0.5000000000 0.3863636364 1<br> 0.5000000000 0.5000000000 0.4090909091 1<br> 0.5000000000 0.5000000000 0.4318181818 1<br> 0.5000000000 0.5000000000 0.4545454545 1<br> 0.5000000000 0.5000000000 0.4772727273 1<br> 0.5000000000 0.5000000000 0.5000000000 1<br>CELL_PARAMETERS angstrom<br> 5.4141270000 0.0000000000 0.0000000000<br> 0.0000000000 7.6610320000 0.0000000000<br> 0.0000000000 0.0000000000 5.4341330000<br> 0.0000000000 0.0000000000 5.4341330000<br></div><div><a href="http://eps.in">eps.in</a></div><div>&inputpp<br> outdir = './out/'<br> prefix = 'aiida'<br> calculation='eps'<br>/<br>&energy_grid<br> smeartype='gauss'<br> intersmear=0.136d0<br> intrasmear=0.0d0<br> wmax=50.0d0<br> wmin=0.0d0<br> nw=1000<br> shift=0.0d0<br>/<br>eps.out<br><br> Program epsilon v.6.7MaX starts on 25Apr2022 at 17:32:19 <br><br> This program is part of the open-source Quantum ESPRESSO suite<br> for quantum simulation of materials; please cite<br> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br> "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);<br> URL <a href="http://www.quantum-espresso.org">http://www.quantum-espresso.org</a>", <br> in publications or presentations arising from this work. More details at<br> <a href="http://www.quantum-espresso.org/quote">http://www.quantum-espresso.org/quote</a><br><br> Parallel version (MPI & OpenMP), running on 4 processor cores<br> Number of MPI processes: 1<br> Threads/MPI process: 4<br><br> MPI processes distributed on 1 nodes<br><br><br> Reading input file...<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> Error in routine epsilon (1):<br> reading namelist ENERGY_GRID<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br> stopping ...<br><br>job aborted:<br>[ranks] message<br><br>[0] application aborted<br>aborting MPI_COMM_WORLD (comm=0x44000000), error 1, comm rank 0<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Le sam. 23 avr. 2022 à 12:00, <<a href="mailto:users-request@lists.quantum-espresso.org">users-request@lists.quantum-espresso.org</a>> a écrit :<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Send users mailing list submissions to<br>
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To subscribe or unsubscribe via the World Wide Web, visit<br>
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or, via email, send a message with subject or body 'help' to<br>
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Today's Topics:<br>
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1. Re: users Digest, Vol 177, Issue 18 (Mohamed Saadi)<br>
2. Negative phonon frequency at qpoints away from Gamma (Jie Peng)<br>
3. Re: Negative phonon frequency at qpoints away from Gamma<br>
(<a href="mailto:mkondrin@hppi.troitsk.ru" target="_blank">mkondrin@hppi.troitsk.ru</a>)<br>
4. Calaculation of Chern Number (Z2 invariant) from bands.x<br>
calculation ? (<a href="mailto:saramoh@tezu.ernet.in" target="_blank">saramoh@tezu.ernet.in</a>)<br>
<br>
<br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Sat, 23 Apr 2022 06:42:03 +0200<br>
From: Mohamed Saadi <<a href="mailto:mohamed.saadi@fst.utm.tn" target="_blank">mohamed.saadi@fst.utm.tn</a>><br>
To: <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
Subject: Re: [QE-users] users Digest, Vol 177, Issue 18<br>
Message-ID:<br>
<<a href="mailto:CANuzBu8bxA2asCMfkgbpDkh5-xmavM7WiY54-buvO_Mf7fk62Q@mail.gmail.com" target="_blank">CANuzBu8bxA2asCMfkgbpDkh5-xmavM7WiY54-buvO_Mf7fk62Q@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
hi Vivek<br>
Thank you for your response, even with (norm-conserving) PPs, i had the<br>
same problem Error in routine epsilon (1):<br>
> reading namelist ENERGY_GRID.<br>
<br>
Le mar. 19 avr. 2022 ? 12:00, <<a href="mailto:users-request@lists.quantum-espresso.org" target="_blank">users-request@lists.quantum-espresso.org</a>> a<br>
?crit :<br>
<br>
> Send users mailing list submissions to<br>
> <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
><br>
> To subscribe or unsubscribe via the World Wide Web, visit<br>
> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
> or, via email, send a message with subject or body 'help' to<br>
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> You can reach the person managing the list at<br>
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><br>
> When replying, please edit your Subject line so it is more specific<br>
> than "Re: Contents of users digest..."<br>
><br>
><br>
> Today's Topics:<br>
><br>
> 1. Re: users Digest, Vol 177, Issue 17 (Vivek Christhunathan)<br>
><br>
><br>
> ----------------------------------------------------------------------<br>
><br>
> Message: 1<br>
> Date: Tue, 19 Apr 2022 10:01:41 +0100<br>
> From: Vivek Christhunathan <<a href="mailto:vivekppn@gmail.com" target="_blank">vivekppn@gmail.com</a>><br>
> To: Quantum ESPRESSO users Forum <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
> Subject: Re: [QE-users] users Digest, Vol 177, Issue 17<br>
> Message-ID:<br>
> <<br>
> <a href="mailto:CAN1Afcf%2Bu51H-Eza_o0CxUZznZxWH8vRKL6F2RzzsR3fy9HRHA@mail.gmail.com" target="_blank">CAN1Afcf+u51H-Eza_o0CxUZznZxWH8vRKL6F2RzzsR3fy9HRHA@mail.gmail.com</a>><br>
> Content-Type: text/plain; charset="utf-8"<br>
><br>
> Hi Mohamed,<br>
><br>
> >>ATOMIC_SPECIES<br>
> >>Cu 63.54600 Cu.pbe-n-van_ak.UPF<br>
> >>O 15.99940 O.pbe-rrkjus.UPF<br>
> >>Pr 140.90765 Pr.pbe-spdn-rrkjus_psl.1.0.0.UPF<br>
><br>
> I think the pseudopotentials (PPs) used here are USPP. Try to use NC<br>
> (norm-conserving) PPs since the USPP is not implemented in epsilon.x.<br>
><br>
> Kind Regards,<br>
><br>
> Vivek C<br>
><br>
><br>
> __________________________________<br>
><br>
> Vivek Christhunathan<br>
><br>
> PhD researcher<br>
><br>
> Mechanical Engineering<br>
><br>
> College of Engineering and Informatics<br>
><br>
> Alice Perry Engineering Building<br>
><br>
> National University of Ireland Galway, Ireland<br>
> E-mail: <a href="mailto:v.christhunathan1@nuigalway.ie" target="_blank">v.christhunathan1@nuigalway.ie</a><br>
> Phone: +353 899811181, +91 9600752742<br>
><br>
><br>
><br>
> On Mon, Apr 18, 2022 at 11:00 AM <<a href="mailto:users-request@lists.quantum-espresso.org" target="_blank">users-request@lists.quantum-espresso.org</a><br>
> ><br>
> wrote:<br>
><br>
> > Send users mailing list submissions to<br>
> > <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
> ><br>
> > To subscribe or unsubscribe via the World Wide Web, visit<br>
> > <a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
> > or, via email, send a message with subject or body 'help' to<br>
> > <a href="mailto:users-request@lists.quantum-espresso.org" target="_blank">users-request@lists.quantum-espresso.org</a><br>
> ><br>
> > You can reach the person managing the list at<br>
> > <a href="mailto:users-owner@lists.quantum-espresso.org" target="_blank">users-owner@lists.quantum-espresso.org</a><br>
> ><br>
> > When replying, please edit your Subject line so it is more specific<br>
> > than "Re: Contents of users digest..."<br>
> ><br>
> ><br>
> > Today's Topics:<br>
> ><br>
> > 1. Re: epsilon calculation (Mohamed Saadi)<br>
> > 2. epsilon calculation (Mohamed Saadi)<br>
> ><br>
> ><br>
> > ----------------------------------------------------------------------<br>
> ><br>
> > Message: 1<br>
> > Date: Mon, 18 Apr 2022 06:27:26 +0200<br>
> > From: Mohamed Saadi <<a href="mailto:mohamed.saadi@fst.utm.tn" target="_blank">mohamed.saadi@fst.utm.tn</a>><br>
> > To: <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
> > Subject: Re: [QE-users] epsilon calculation<br>
> > Message-ID:<br>
> > <<br>
> > <a href="mailto:CANuzBu_smV1c89rKnuvLXQEyuUreK%2BSnc-eYtZsWWKBtXJAcJA@mail.gmail.com" target="_blank">CANuzBu_smV1c89rKnuvLXQEyuUreK+Snc-eYtZsWWKBtXJAcJA@mail.gmail.com</a>><br>
> > Content-Type: text/plain; charset="utf-8"<br>
> ><br>
> > i have already do my account, so i hope having a response to my problem.<br>
> ><br>
> > Le lun. 18 avr. 2022 ? 00:08, Mohamed Saadi <<a href="mailto:mohamed.saadi@fst.utm.tn" target="_blank">mohamed.saadi@fst.utm.tn</a>> a<br>
> > ?crit :<br>
> ><br>
> > > in this one you will found my compilation<br>
> > > my question is why i had a crash in epsilon calculation<br>
> > ><br>
> > -------------- next part --------------<br>
> > An HTML attachment was scrubbed...<br>
> > URL: <<br>
> ><br>
> <a href="http://lists.quantum-espresso.org/pipermail/users/attachments/20220418/16ad6015/attachment-0001.html" rel="noreferrer" target="_blank">http://lists.quantum-espresso.org/pipermail/users/attachments/20220418/16ad6015/attachment-0001.html</a><br>
> > ><br>
> ><br>
> > ------------------------------<br>
> ><br>
> > Message: 2<br>
> > Date: Mon, 18 Apr 2022 10:52:43 +0200<br>
> > From: Mohamed Saadi <<a href="mailto:mohamed.saadi@fst.utm.tn" target="_blank">mohamed.saadi@fst.utm.tn</a>><br>
> > To: <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
> > Subject: [QE-users] epsilon calculation<br>
> > Message-ID:<br>
> > <<br>
> > <a href="mailto:CANuzBu-ZSR_a7Sxm1fBzt3HiUfokCjYJPYuufXRwG5N84vK2KA@mail.gmail.com" target="_blank">CANuzBu-ZSR_a7Sxm1fBzt3HiUfokCjYJPYuufXRwG5N84vK2KA@mail.gmail.com</a>><br>
> > Content-Type: text/plain; charset="utf-8"<br>
> ><br>
> > I tried to calculate epsilon but I got a crash message. Can you help me<br>
> to<br>
> > fix the problem. thank you all.<br>
> > this the <a href="http://scf.in" rel="noreferrer" target="_blank">scf.in</a><br>
> > &CONTROL<br>
> > calculation = "scf"<br>
> > etot_conv_thr = 2.00000e-01<br>
> > forc_conv_thr = 1.00000e-01<br>
> > max_seconds = 8.64000e+04<br>
> > outdir = './out/'<br>
> > prefix = 'aiida'<br>
> > pseudo_dir = './pseudo/'<br>
> > restart_mode = "from_scratch"<br>
> > tprnfor = .TRUE.<br>
> > tstress = .TRUE.<br>
> > verbosity = "high"<br>
> > /<br>
> ><br>
> > &SYSTEM<br>
> > a = 5.41413e+00<br>
> > b = 7.66103e+00<br>
> > c = 5.43413e+00<br>
> > constrained_magnetization = "none"<br>
> > degauss = 1.00000e-02<br>
> > ecutrho = 3.69050e+02<br>
> > ecutwfc = 4.10056e+01<br>
> > ibrav = 8<br>
> > lda_plus_u = .FALSE.<br>
> > nat = 20<br>
> > nbnd = 160<br>
> > nosym = .TRUE.<br>
> > nspin = 2<br>
> > ntyp = 3<br>
> > occupations = "smearing"<br>
> > smearing = "gaussian"<br>
> > starting_magnetization(1) = 1.00000e-01<br>
> > starting_magnetization(2) = 1.00000e-01<br>
> > starting_magnetization(3) = 5.38462e-01<br>
> > /<br>
> ><br>
> > &ELECTRONS<br>
> > conv_thr = 4.00000e-09<br>
> > electron_maxstep = 80<br>
> > mixing_beta = 4.00000e-01<br>
> > startingpot = "atomic"<br>
> > startingwfc = "atomic+random"<br>
> > /<br>
> ><br>
> > K_POINTS {automatic}<br>
> > 2 2 2 0 0 0<br>
> ><br>
> > ATOMIC_SPECIES<br>
> > Cu 63.54600 Cu.pbe-n-van_ak.UPF<br>
> > O 15.99940 O.pbe-rrkjus.UPF<br>
> > Pr 140.90765 Pr.pbe-spdn-rrkjus_psl.1.0.0.UPF<br>
> ><br>
> > ATOMIC_POSITIONS {angstrom}<br>
> > Cu 2.707064 0.000000 0.000000<br>
> > Cu 2.707064 3.830516 0.000000<br>
> > Cu 0.000000 0.000000 2.717067<br>
> > Cu 0.000000 3.830516 2.717067<br>
> > O 2.691012 5.745774 0.354333<br>
> > O 1.193602 0.271020 1.213727<br>
> > O 1.193602 3.559496 1.213727<br>
> > O 3.900665 0.271020 1.503340<br>
> > O 3.900665 3.559496 1.503340<br>
> > O 5.398075 5.745774 2.362733<br>
> > O 0.016052 1.915258 3.071400<br>
> > O 1.513462 4.101536 3.930793<br>
> > O 1.513462 7.390012 3.930793<br>
> > O 4.220525 4.101536 4.220406<br>
> > O 4.220525 7.390012 4.220406<br>
> > O 2.723115 1.915258 5.079800<br>
> > Pr 5.228475 1.915258 0.034440<br>
> > Pr 2.521412 1.915258 2.682627<br>
> > Pr 2.892715 5.745774 2.751506<br>
> > Pr 0.185652 5.745774 5.399693<br>
> ><br>
> > the <a href="http://nscf.in" rel="noreferrer" target="_blank">nscf.in</a><br>
> > &CONTROL<br>
> > calculation = "nscf"<br>
> > etot_conv_thr = 2.00000e-01<br>
> > forc_conv_thr = 1.00000e-01<br>
> > max_seconds = 8.64000e+04<br>
> > outdir = './out/'<br>
> > prefix = 'aiida'<br>
> > pseudo_dir = './pseudo/'<br>
> > tprnfor = .TRUE.<br>
> > tstress = .TRUE.<br>
> > verbosity = "high"<br>
> > /<br>
> ><br>
> > &SYSTEM<br>
> > a = 5.41413e+00<br>
> > b = 7.66103e+00<br>
> > c = 5.43413e+00<br>
> > constrained_magnetization = "none"<br>
> > degauss = 1.00000e-02<br>
> > ecutrho = 3.69050e+02<br>
> > ecutwfc = 4.10056e+01<br>
> > ibrav = 8<br>
> > lda_plus_u = .FALSE.<br>
> > nat = 20<br>
> > nbnd = 160<br>
> > nosym = .TRUE.<br>
> > nspin = 2<br>
> > ntyp = 3<br>
> > occupations = "smearing"<br>
> > smearing = "gaussian"<br>
> > starting_magnetization(1) = 1.00000e-01<br>
> > starting_magnetization(2) = 1.00000e-01<br>
> > starting_magnetization(3) = 5.38462e-01<br>
> > /<br>
> ><br>
> > &ELECTRONS<br>
> > conv_thr = 4.00000e-09<br>
> > electron_maxstep = 80<br>
> > mixing_beta = 4.00000e-01<br>
> > startingpot = "atomic"<br>
> > startingwfc = "atomic+random"<br>
> > /<br>
> ><br>
> > &DOS<br>
> > degauss = 1.00000e-02<br>
> > deltae = 1.00000e-02<br>
> > emax = 5.00000e+01<br>
> > emin = -5.00000e+01<br>
> > ngauss = 0<br>
> > /<br>
> ><br>
> > &PROJWFC<br>
> > degauss = 1.00000e-02<br>
> > deltae = 1.00000e-02<br>
> > emax = 5.00000e+01<br>
> > emin = -5.00000e+01<br>
> > ngauss = 0<br>
> > /<br>
> ><br>
> > K_POINTS {crystal}<br>
> > 240<br>
> > 0.000000 0.000000 0.000000 1.000000<br>
> > 0.022727 0.000000 0.000000 1.000000<br>
> > 0.045455 0.000000 0.000000 1.000000<br>
> > 0.068182 0.000000 0.000000 1.000000<br>
> > 0.090909 0.000000 0.000000 1.000000<br>
> > 0.113636 0.000000 0.000000 1.000000<br>
> > 0.136364 0.000000 0.000000 1.000000<br>
> > 0.159091 0.000000 0.000000 1.000000<br>
> > 0.181818 0.000000 0.000000 1.000000<br>
> > 0.204545 0.000000 0.000000 1.000000<br>
> > 0.227273 0.000000 0.000000 1.000000<br>
> > 0.250000 0.000000 0.000000 1.000000<br>
> > 0.272727 0.000000 0.000000 1.000000<br>
> > 0.295455 0.000000 0.000000 1.000000<br>
> > 0.318182 0.000000 0.000000 1.000000<br>
> > 0.340909 0.000000 0.000000 1.000000<br>
> > 0.363636 0.000000 0.000000 1.000000<br>
> > 0.386364 0.000000 0.000000 1.000000<br>
> > 0.409091 0.000000 0.000000 1.000000<br>
> > 0.431818 0.000000 0.000000 1.000000<br>
> > 0.454545 0.000000 0.000000 1.000000<br>
> > 0.477273 0.000000 0.000000 1.000000<br>
> > 0.500000 0.000000 0.000000 1.000000<br>
> > 0.500000 0.033333 0.000000 1.000000<br>
> > 0.500000 0.066667 0.000000 1.000000<br>
> > 0.500000 0.100000 0.000000 1.000000<br>
> > 0.500000 0.133333 0.000000 1.000000<br>
> > 0.500000 0.166667 0.000000 1.000000<br>
> > 0.500000 0.200000 0.000000 1.000000<br>
> > 0.500000 0.233333 0.000000 1.000000<br>
> > 0.500000 0.266667 0.000000 1.000000<br>
> > 0.500000 0.300000 0.000000 1.000000<br>
> > 0.500000 0.333333 0.000000 1.000000<br>
> > 0.500000 0.366667 0.000000 1.000000<br>
> > 0.500000 0.400000 0.000000 1.000000<br>
> > 0.500000 0.433333 0.000000 1.000000<br>
> > 0.500000 0.466667 0.000000 1.000000<br>
> > 0.500000 0.500000 0.000000 1.000000<br>
> > 0.477273 0.500000 0.000000 1.000000<br>
> > 0.454545 0.500000 0.000000 1.000000<br>
> > 0.431818 0.500000 0.000000 1.000000<br>
> > 0.409091 0.500000 0.000000 1.000000<br>
> > 0.386364 0.500000 0.000000 1.000000<br>
> > 0.363636 0.500000 0.000000 1.000000<br>
> > 0.340909 0.500000 0.000000 1.000000<br>
> > 0.318182 0.500000 0.000000 1.000000<br>
> > 0.295455 0.500000 0.000000 1.000000<br>
> > 0.272727 0.500000 0.000000 1.000000<br>
> > 0.250000 0.500000 0.000000 1.000000<br>
> > 0.227273 0.500000 0.000000 1.000000<br>
> > 0.204545 0.500000 0.000000 1.000000<br>
> > 0.181818 0.500000 0.000000 1.000000<br>
> > 0.159091 0.500000 0.000000 1.000000<br>
> > 0.136364 0.500000 0.000000 1.000000<br>
> > 0.113636 0.500000 0.000000 1.000000<br>
> > 0.090909 0.500000 0.000000 1.000000<br>
> > 0.068182 0.500000 0.000000 1.000000<br>
> > 0.045455 0.500000 0.000000 1.000000<br>
> > 0.022727 0.500000 0.000000 1.000000<br>
> > 0.000000 0.500000 0.000000 1.000000<br>
> > 0.000000 0.466667 0.000000 1.000000<br>
> > 0.000000 0.433333 0.000000 1.000000<br>
> > 0.000000 0.400000 0.000000 1.000000<br>
> > 0.000000 0.366667 0.000000 1.000000<br>
> > 0.000000 0.333333 0.000000 1.000000<br>
> > 0.000000 0.300000 0.000000 1.000000<br>
> > 0.000000 0.266667 0.000000 1.000000<br>
> > 0.000000 0.233333 0.000000 1.000000<br>
> > 0.000000 0.200000 0.000000 1.000000<br>
> > 0.000000 0.166667 0.000000 1.000000<br>
> > 0.000000 0.133333 0.000000 1.000000<br>
> > 0.000000 0.100000 0.000000 1.000000<br>
> > 0.000000 0.066667 0.000000 1.000000<br>
> > 0.000000 0.033333 0.000000 1.000000<br>
> > 0.000000 0.000000 0.000000 1.000000<br>
> > 0.000000 0.000000 0.022727 1.000000<br>
> > 0.000000 0.000000 0.045455 1.000000<br>
> > 0.000000 0.000000 0.068182 1.000000<br>
> > 0.000000 0.000000 0.090909 1.000000<br>
> > 0.000000 0.000000 0.113636 1.000000<br>
> > 0.000000 0.000000 0.136364 1.000000<br>
> > 0.000000 0.000000 0.159091 1.000000<br>
> > 0.000000 0.000000 0.181818 1.000000<br>
> > 0.000000 0.000000 0.204545 1.000000<br>
> > 0.000000 0.000000 0.227273 1.000000<br>
> > 0.000000 0.000000 0.250000 1.000000<br>
> > 0.000000 0.000000 0.272727 1.000000<br>
> > 0.000000 0.000000 0.295455 1.000000<br>
> > 0.000000 0.000000 0.318182 1.000000<br>
> > 0.000000 0.000000 0.340909 1.000000<br>
> > 0.000000 0.000000 0.363636 1.000000<br>
> > 0.000000 0.000000 0.386364 1.000000<br>
> > 0.000000 0.000000 0.409091 1.000000<br>
> > 0.000000 0.000000 0.431818 1.000000<br>
> > 0.000000 0.000000 0.454545 1.000000<br>
> > 0.000000 0.000000 0.477273 1.000000<br>
> > 0.000000 0.000000 0.500000 1.000000<br>
> > 0.022727 0.000000 0.500000 1.000000<br>
> > 0.045455 0.000000 0.500000 1.000000<br>
> > 0.068182 0.000000 0.500000 1.000000<br>
> > 0.090909 0.000000 0.500000 1.000000<br>
> > 0.113636 0.000000 0.500000 1.000000<br>
> > 0.136364 0.000000 0.500000 1.000000<br>
> > 0.159091 0.000000 0.500000 1.000000<br>
> > 0.181818 0.000000 0.500000 1.000000<br>
> > 0.204545 0.000000 0.500000 1.000000<br>
> > 0.227273 0.000000 0.500000 1.000000<br>
> > 0.250000 0.000000 0.500000 1.000000<br>
> > 0.272727 0.000000 0.500000 1.000000<br>
> > 0.295455 0.000000 0.500000 1.000000<br>
> > 0.318182 0.000000 0.500000 1.000000<br>
> > 0.340909 0.000000 0.500000 1.000000<br>
> > 0.363636 0.000000 0.500000 1.000000<br>
> > 0.386364 0.000000 0.500000 1.000000<br>
> > 0.409091 0.000000 0.500000 1.000000<br>
> > 0.431818 0.000000 0.500000 1.000000<br>
> > 0.454545 0.000000 0.500000 1.000000<br>
> > 0.477273 0.000000 0.500000 1.000000<br>
> > 0.500000 0.000000 0.500000 1.000000<br>
> > 0.500000 0.033333 0.500000 1.000000<br>
> > 0.500000 0.066667 0.500000 1.000000<br>
> > 0.500000 0.100000 0.500000 1.000000<br>
> > 0.500000 0.133333 0.500000 1.000000<br>
> > 0.500000 0.166667 0.500000 1.000000<br>
> > 0.500000 0.200000 0.500000 1.000000<br>
> > 0.500000 0.233333 0.500000 1.000000<br>
> > 0.500000 0.266667 0.500000 1.000000<br>
> > 0.500000 0.300000 0.500000 1.000000<br>
> > 0.500000 0.333333 0.500000 1.000000<br>
> > 0.500000 0.366667 0.500000 1.000000<br>
> > 0.500000 0.400000 0.500000 1.000000<br>
> > 0.500000 0.433333 0.500000 1.000000<br>
> > 0.500000 0.466667 0.500000 1.000000<br>
> > 0.500000 0.500000 0.500000 1.000000<br>
> > 0.477273 0.500000 0.500000 1.000000<br>
> > 0.454545 0.500000 0.500000 1.000000<br>
> > 0.431818 0.500000 0.500000 1.000000<br>
> > 0.409091 0.500000 0.500000 1.000000<br>
> > 0.386364 0.500000 0.500000 1.000000<br>
> > 0.363636 0.500000 0.500000 1.000000<br>
> > 0.340909 0.500000 0.500000 1.000000<br>
> > 0.318182 0.500000 0.500000 1.000000<br>
> > 0.295455 0.500000 0.500000 1.000000<br>
> > 0.272727 0.500000 0.500000 1.000000<br>
> > 0.250000 0.500000 0.500000 1.000000<br>
> > 0.227273 0.500000 0.500000 1.000000<br>
> > 0.204545 0.500000 0.500000 1.000000<br>
> > 0.181818 0.500000 0.500000 1.000000<br>
> > 0.159091 0.500000 0.500000 1.000000<br>
> > 0.136364 0.500000 0.500000 1.000000<br>
> > 0.113636 0.500000 0.500000 1.000000<br>
> > 0.090909 0.500000 0.500000 1.000000<br>
> > 0.068182 0.500000 0.500000 1.000000<br>
> > 0.045455 0.500000 0.500000 1.000000<br>
> > 0.022727 0.500000 0.500000 1.000000<br>
> > 0.000000 0.500000 0.500000 1.000000<br>
> > 0.000000 0.466667 0.500000 1.000000<br>
> > 0.000000 0.433333 0.500000 1.000000<br>
> > 0.000000 0.400000 0.500000 1.000000<br>
> > 0.000000 0.366667 0.500000 1.000000<br>
> > 0.000000 0.333333 0.500000 1.000000<br>
> > 0.000000 0.300000 0.500000 1.000000<br>
> > 0.000000 0.266667 0.500000 1.000000<br>
> > 0.000000 0.233333 0.500000 1.000000<br>
> > 0.000000 0.200000 0.500000 1.000000<br>
> > 0.000000 0.166667 0.500000 1.000000<br>
> > 0.000000 0.133333 0.500000 1.000000<br>
> > 0.000000 0.100000 0.500000 1.000000<br>
> > 0.000000 0.066667 0.500000 1.000000<br>
> > 0.000000 0.033333 0.500000 1.000000<br>
> > 0.000000 0.000000 0.500000 1.000000<br>
> > 0.500000 0.000000 0.000000 1.000000<br>
> > 0.500000 0.000000 0.022727 1.000000<br>
> > 0.500000 0.000000 0.045455 1.000000<br>
> > 0.500000 0.000000 0.068182 1.000000<br>
> > 0.500000 0.000000 0.090909 1.000000<br>
> > 0.500000 0.000000 0.113636 1.000000<br>
> > 0.500000 0.000000 0.136364 1.000000<br>
> > 0.500000 0.000000 0.159091 1.000000<br>
> > 0.500000 0.000000 0.181818 1.000000<br>
> > 0.500000 0.000000 0.204545 1.000000<br>
> > 0.500000 0.000000 0.227273 1.000000<br>
> > 0.500000 0.000000 0.250000 1.000000<br>
> > 0.500000 0.000000 0.272727 1.000000<br>
> > 0.500000 0.000000 0.295455 1.000000<br>
> > 0.500000 0.000000 0.318182 1.000000<br>
> > 0.500000 0.000000 0.340909 1.000000<br>
> > 0.500000 0.000000 0.363636 1.000000<br>
> > 0.500000 0.000000 0.386364 1.000000<br>
> > 0.500000 0.000000 0.409091 1.000000<br>
> > 0.500000 0.000000 0.431818 1.000000<br>
> > 0.500000 0.000000 0.454545 1.000000<br>
> > 0.500000 0.000000 0.477273 1.000000<br>
> > 0.500000 0.000000 0.500000 1.000000<br>
> > 0.000000 0.500000 0.000000 1.000000<br>
> > 0.000000 0.500000 0.022727 1.000000<br>
> > 0.000000 0.500000 0.045455 1.000000<br>
> > 0.000000 0.500000 0.068182 1.000000<br>
> > 0.000000 0.500000 0.090909 1.000000<br>
> > 0.000000 0.500000 0.113636 1.000000<br>
> > 0.000000 0.500000 0.136364 1.000000<br>
> > 0.000000 0.500000 0.159091 1.000000<br>
> > 0.000000 0.500000 0.181818 1.000000<br>
> > 0.000000 0.500000 0.204545 1.000000<br>
> > 0.000000 0.500000 0.227273 1.000000<br>
> > 0.000000 0.500000 0.250000 1.000000<br>
> > 0.000000 0.500000 0.272727 1.000000<br>
> > 0.000000 0.500000 0.295455 1.000000<br>
> > 0.000000 0.500000 0.318182 1.000000<br>
> > 0.000000 0.500000 0.340909 1.000000<br>
> > 0.000000 0.500000 0.363636 1.000000<br>
> > 0.000000 0.500000 0.386364 1.000000<br>
> > 0.000000 0.500000 0.409091 1.000000<br>
> > 0.000000 0.500000 0.431818 1.000000<br>
> > 0.000000 0.500000 0.454545 1.000000<br>
> > 0.000000 0.500000 0.477273 1.000000<br>
> > 0.000000 0.500000 0.500000 1.000000<br>
> > 0.500000 0.500000 0.000000 1.000000<br>
> > 0.500000 0.500000 0.022727 1.000000<br>
> > 0.500000 0.500000 0.045455 1.000000<br>
> > 0.500000 0.500000 0.068182 1.000000<br>
> > 0.500000 0.500000 0.090909 1.000000<br>
> > 0.500000 0.500000 0.113636 1.000000<br>
> > 0.500000 0.500000 0.136364 1.000000<br>
> > 0.500000 0.500000 0.159091 1.000000<br>
> > 0.500000 0.500000 0.181818 1.000000<br>
> > 0.500000 0.500000 0.204545 1.000000<br>
> > 0.500000 0.500000 0.227273 1.000000<br>
> > 0.500000 0.500000 0.250000 1.000000<br>
> > 0.500000 0.500000 0.272727 1.000000<br>
> > 0.500000 0.500000 0.295455 1.000000<br>
> > 0.500000 0.500000 0.318182 1.000000<br>
> > 0.500000 0.500000 0.340909 1.000000<br>
> > 0.500000 0.500000 0.363636 1.000000<br>
> > 0.500000 0.500000 0.386364 1.000000<br>
> > 0.500000 0.500000 0.409091 1.000000<br>
> > 0.500000 0.500000 0.431818 1.000000<br>
> > 0.500000 0.500000 0.454545 1.000000<br>
> > 0.500000 0.500000 0.477273 1.000000<br>
> > 0.500000 0.500000 0.500000 1.000000<br>
> ><br>
> > ATOMIC_SPECIES<br>
> > Cu 63.54600 Cu.pbe-n-van_ak.UPF<br>
> > O 15.99940 O.pbe-rrkjus.UPF<br>
> > Pr 140.90765 Pr.pbe-spdn-rrkjus_psl.1.0.0.UPF<br>
> ><br>
> > ATOMIC_POSITIONS {angstrom}<br>
> > Cu 2.707064 0.000000 0.000000<br>
> > Cu 2.707064 3.830516 0.000000<br>
> > Cu 0.000000 0.000000 2.717067<br>
> > Cu 0.000000 3.830516 2.717067<br>
> > O 2.691012 5.745774 0.354333<br>
> > O 1.193602 0.271020 1.213727<br>
> > O 1.193602 3.559496 1.213727<br>
> > O 3.900665 0.271020 1.503340<br>
> > O 3.900665 3.559496 1.503340<br>
> > O 5.398075 5.745774 2.362733<br>
> > O 0.016052 1.915258 3.071400<br>
> > O 1.513462 4.101536 3.930793<br>
> > O 1.513462 7.390012 3.930793<br>
> > O 4.220525 4.101536 4.220406<br>
> > O 4.220525 7.390012 4.220406<br>
> > O 2.723115 1.915258 5.079800<br>
> > Pr 5.228475 1.915258 0.034440<br>
> > Pr 2.521412 1.915258 2.682627<br>
> > Pr 2.892715 5.745774 2.751506<br>
> > Pr 0.185652 5.745774 5.399693<br>
> ><br>
> > the <a href="http://eps.in" rel="noreferrer" target="_blank">eps.in</a><br>
> > &inputpp<br>
> > calculation = 'jdos'<br>
> > outdir = './out/'<br>
> > prefix = 'aiida'<br>
> > /<br>
> > &energy_grid<br>
> > smeartype ='gauss'<br>
> > intersmear = 0.136d0<br>
> > intrasmear = 0.01d0<br>
> > wmax = 30.0d0<br>
> > wmin = 0.0d0<br>
> > nw = 600<br>
> > shift= 0.0d0<br>
> > /<br>
> > eps.out<br>
> ><br>
> > Program epsilon v.6.4.1 starts on 18Apr2022 at 0: 4:40<br>
> ><br>
> > This program is part of the open-source Quantum ESPRESSO suite<br>
> > for quantum simulation of materials; please cite<br>
> > "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br>
> > "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);<br>
> > URL <a href="http://www.quantum-espresso.org" rel="noreferrer" target="_blank">http://www.quantum-espresso.org</a>",<br>
> > in publications or presentations arising from this work. More<br>
> details<br>
> > at<br>
> > <a href="http://www.quantum-espresso.org/quote" rel="noreferrer" target="_blank">http://www.quantum-espresso.org/quote</a><br>
> ><br>
> > Parallel version (MPI & OpenMP), running on 4 processor cores<br>
> > Number of MPI processes: 1<br>
> > Threads/MPI process: 4<br>
> ><br>
> > MPI processes distributed on 1 nodes<br>
> ><br>
> ><br>
> > Reading input file...<br>
> ><br>
> ><br>
> ><br>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
> > Error in routine epsilon (1):<br>
> > reading namelist ENERGY_GRID<br>
> ><br>
> ><br>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
> ><br>
> > stopping ...<br>
> ><br>
> > job aborted:<br>
> > [ranks] message<br>
> ><br>
> > [0] application aborted<br>
> > aborting MPI_COMM_WORLD (comm=0x44000000), error 1, comm rank 0<br>
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<br>
Message: 2<br>
Date: Fri, 22 Apr 2022 16:39:57 -0400<br>
From: Jie Peng <<a href="mailto:pengjiesjtu@gmail.com" target="_blank">pengjiesjtu@gmail.com</a>><br>
To: <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
Subject: [QE-users] Negative phonon frequency at qpoints away from<br>
Gamma<br>
Message-ID: <<a href="mailto:FCC51017-FF4B-44EA-9E3C-42981F94B07A@gmail.com" target="_blank">FCC51017-FF4B-44EA-9E3C-42981F94B07A@gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear all:<br>
<br>
I know it is a question that has been asked so many times and I went over lots of them in the PW forum archive. But I still could not fix the problem.<br>
<br>
I am calculating phonon dispersion of alpha-Uranium. First, the unit cell is relaxed to equilibrium followed by a SCF calculation. The input for the SCF calculation is copied below:<br>
&control<br>
calculation='scf',<br>
restart_mode='from_scratch',<br>
pseudo_dir = '/home/peng276/pseudopotential',<br>
prefix='Uranium',<br>
outdir='.',<br>
forc_conv_thr =1E-5<br>
etot_conv_thr = 1E-6<br>
tstress=.true.<br>
tprnfor=.true.<br>
nstep=100<br>
!verbosity="high"<br>
/<br>
&system<br>
ibrav = 0,<br>
celldm(1) = 5.4051<br>
nat = 2,<br>
ntyp = 1,<br>
ecutwfc = 100,<br>
occupations='smearing',<br>
degauss=0.005<br>
/<br>
&electrons<br>
conv_thr = 1.0e-8<br>
electron_maxstep = 100,<br>
!mixing_beta=0.3<br>
diagonalization='cg'<br>
/<br>
&ions<br>
ion_dynamics = 'bfgs'<br>
/<br>
&cell<br>
cell_dynamics='bfgs',<br>
press=0.0,<br>
/<br>
ATOMIC_SPECIES<br>
U 238.029 U.pbe-spfn-rrkjus_psl.1.0.0.UPF<br>
<br>
CELL_PARAMETERS (alat)<br>
0.490195165 -1.021315393 0.000000000<br>
0.490195165 1.021315393 0.000000000<br>
0.000000000 0.000000000 1.711961721<br>
<br>
ATOMIC_POSITIONS (crystal)<br>
U 0.9017856414 0.0982143586 0.2500000000<br>
U 0.0982143586 0.9017856414 0.7500000000<br>
<br>
K_POINTS {automatic}<br>
12 12 12 0 0 0<br>
<br>
Then I start a phonon calculation on a qpoint mesh 4*4*4. The input <a href="http://ph.in" rel="noreferrer" target="_blank">ph.in</a> is copied below:<br>
phonons of alpha Uranium<br>
&inputph<br>
prefix = 'Uranium',<br>
amass(1) = 238.029,<br>
outdir = './',<br>
fildvscf='Udv',<br>
fildyn = 'Uranium.dyn',<br>
ldisp=.true.<br>
nq1=4,<br>
nq2=4,<br>
nq3=4,<br>
/<br>
<br>
The obtained dispersion is plotted in the figure below, in which I see negative frequency of the first acoustic phonon mode near X. Then I tried to improve computational accuracy by tuning the calculation parameters used in both Pw.x and Ph.x, particularly looking at the phonon frequencies of one of the negative frequency phonons at (0.5,0,0). An example output is copied below:<br>
Diagonalizing the dynamical matrix<br>
<br>
q = ( 0.500000000 0.000000000 0.000000000 ) <br>
<br>
**************************************************************************<br>
freq ( 1) = -0.939207 [THz] = -31.328581 [cm-1]<br>
freq ( 2) = 1.029847 [THz] = 34.352008 [cm-1]<br>
freq ( 3) = 2.289485 [THz] = 76.368998 [cm-1]<br>
freq ( 4) = 2.490969 [THz] = 83.089795 [cm-1]<br>
freq ( 5) = 2.862652 [THz] = 95.487797 [cm-1]<br>
freq ( 6) = 3.345818 [THz] = 111.604479 [cm-1]<br>
**************************************************************************.<br>
The parameters I tried to tune include:<br>
In SCF calculations:<br>
1) varying Ecutwfc from 80 Ry to 140 Ry<br>
2) varying kpoint grid from 8*8*8 to 16*16*16.<br>
3) varying conv_thr from 1e-6 to 1e-10<br>
4) varying degauss from 0.005 to 0.02 (since alpha-U is a metal, the gauss smearing might affect the energy and therefore force constant calculations)<br>
In Ph.x calculations:<br>
1) varying tr2_ph from 1e-12 to 1e-14<br>
2) varying alpha_mix(1) from 0.3 to 0.7 (In principle this should not matter too much since it is the proportion of old charge density used in updating to the new charge density, no matter what value is used at the physical quantities should be converged in the end)<br>
<br>
However, in all these calculations with different combinations of the parameter sets, I am consistently getting negative frequencies at (0.5,0,0). The possible reasons:<br>
1) Unstable structure. It is unlikely this is the cause, the frequency at Gamma even before I impose the acoustic summation rule is very close to 0. Also the forces obtained from SCF calculation on the equilibrium structure (see below) is quite small.<br>
Forces acting on atoms (cartesian axes, Ry/au):<br>
<br>
atom 1 type 1 force = 0.00000000 0.00001190 0.00000000<br>
atom 2 type 1 force = -0.00000000 -0.00001190 0.00000000<br>
<br>
Total force = 0.000017 Total SCF correction = 0.000003<br>
SCF correction compared to forces is large: reduce conv_thr to get better values<br>
<br>
<br>
Computing stress (Cartesian axis) and pressure<br>
<br>
total stress (Ry/bohr**3) (kbar) P= 0.05<br>
0.00000066 0.00000000 0.00000000 0.10 0.00 0.00<br>
0.00000000 -0.00000037 0.00000000 0.00 -0.05 0.00<br>
0.00000000 0.00000000 0.00000077 0.00 0.00 0.11<br>
<br>
2) Incommensurate qpoint grid with kpoint grid. I have seen some discussions on the PW forum that in metallic systems, the incommensurate qpoint and kpoint grid might lead to issues. However, I have tried using 12*12*12 and 16*16*16 kpoint grid in SCF calculations to do the phonon calculation on a 4*4*4 grid, but still get negative frequency at (0.5,0,0). Moreover, in the case of single qpoint phonon calculation, does it matter what kpoint mesh grid is used in the SCF calculation?<br>
<br>
3) Unstable structure of the supercell displaced according to the phonon pattern. I think that something like soft modes could cause this negative frequency. However, the published dispersions of alpha-U all show similar shape to mine, with a sudden drop in the acoustic branch near X along the Gamma-X (see attached figure from a literature), but no negative frequency as in my case<br>
The figure is taken from: Manley, M. E., et al. "Phonon dispersion in uranium measured using inelastic x-ray scattering." Physical Review B 67.5 (2003): 052302.<br>
<br>
4) Spin-orbit coupling. In 5f electron systems, spin-orbital coupling might be important to include in calculations. However, there is still debate on whether it is necessary to include SOC in DFT calculations on alpha-U or not. Moreover, I have calculated dispersion of alpha-U in VASP without SOC and agrees with other published results well. So I would not go too deep into this, plus SOC calculations are expensive.<br>
<br>
<br>
With all the attempts and thoughts I have made, I doo not know how to resolve this issue. I strongly believe it is a numerical issue and currently trying another pseudopotential (Ulatrsolft PBE instead of the PAW PBE used in all above calculations). I would appreciate if anyone could give me suggestions or advice.<br>
<br>
Thank you very much!<br>
<br>
Best<br>
Jie<br>
<br>
<br>
<br>
????????????????????????????????????????????????<br>
Jie Peng, Postdoctoral research fellow<br>
School of Materials Engineering, Purdue University, West Lafayette, Indiana<br>
Email: <a href="mailto:pengjiesjtu@gmail.com" target="_blank">pengjiesjtu@gmail.com</a> <mailto:<a href="mailto:pengjiesjtu@gmail.com" target="_blank">pengjiesjtu@gmail.com</a>><br>
Cell: (240)-495-9445<br>
<br>
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<br>
------------------------------<br>
<br>
Message: 3<br>
Date: 23 Apr 2022 12:02:20 +0300<br>
From: <a href="mailto:mkondrin@hppi.troitsk.ru" target="_blank">mkondrin@hppi.troitsk.ru</a><br>
To: Quantum ESPRESSO users Forum <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
Subject: Re: [QE-users] Negative phonon frequency at qpoints away from<br>
Gamma<br>
Message-ID: <<a href="mailto:Prayer.1.3.5.2204231202200.32067@post.hppi.troitsk.ru" target="_blank">Prayer.1.3.5.2204231202200.32067@post.hppi.troitsk.ru</a>><br>
Content-Type: text/plain; format=flowed; charset=ISO-8859-1<br>
<br>
Dear Dr. Jie Peng,<br>
<br>
Recently I have encountered the similar problem but for pure hypothetical <br>
structure which I also do not know how to resolve.<br>
<br>
Still just as a suggestions I believe that in you case your option 3) is <br>
the most probable. Pay attention that the experimentally observed structure <br>
of alpha uranium was investigated at room temperature but your calculation <br>
was performed at zero temperature. Is not it possible that some kind of <br>
displacive phase transition take place in between? So, alpha-uranium is <br>
just a high symmetry disordered phase (aristotype) which at low temperature <br>
would transform into lower symmetry more energetically favourable phase.<br>
<br>
This hypothesis can be checked if you apply cryatl distortions <br>
corresponding to phonone X-mode to positions of atoms in the unit cell (it <br>
will result in its doubling) and try to relax it. Would not it lead to <br>
lowering of energy per atom in comparison to initial (smaller) structure?<br>
<br>
Sincerely yours,<br>
M. V. Kondrin<br>
<br>
On Apr 23 2022, Jie Peng wrote:<br>
<br>
>Dear all:<br>
><br>
> I know it is a question that has been asked so many times and I went over <br>
> lots of them in the PW forum archive. But I still could not fix the <br>
> problem.<br>
><br>
> I am calculating phonon dispersion of alpha-Uranium. First, the unit cell <br>
> is relaxed to equilibrium followed by a SCF calculation. The input for <br>
> the SCF calculation is copied below: &control<br>
> calculation='scf',<br>
> restart_mode='from_scratch',<br>
> pseudo_dir = '/home/peng276/pseudopotential',<br>
> prefix='Uranium',<br>
> outdir='.',<br>
> forc_conv_thr =1E-5<br>
> etot_conv_thr = 1E-6<br>
> tstress=.true.<br>
> tprnfor=.true.<br>
> nstep=100<br>
> !verbosity="high"<br>
> /<br>
> &system<br>
> ibrav = 0,<br>
> celldm(1) = 5.4051<br>
> nat = 2,<br>
> ntyp = 1,<br>
> ecutwfc = 100,<br>
> occupations='smearing',<br>
> degauss=0.005<br>
> /<br>
> &electrons<br>
> conv_thr = 1.0e-8<br>
> electron_maxstep = 100,<br>
> !mixing_beta=0.3<br>
> diagonalization='cg'<br>
> /<br>
> &ions<br>
> ion_dynamics = 'bfgs'<br>
> /<br>
> &cell<br>
> cell_dynamics='bfgs',<br>
> press=0.0,<br>
>/<br>
>ATOMIC_SPECIES<br>
> U 238.029 U.pbe-spfn-rrkjus_psl.1.0.0.UPF<br>
><br>
>CELL_PARAMETERS (alat)<br>
> 0.490195165 -1.021315393 0.000000000<br>
> 0.490195165 1.021315393 0.000000000<br>
> 0.000000000 0.000000000 1.711961721<br>
><br>
>ATOMIC_POSITIONS (crystal)<br>
>U 0.9017856414 0.0982143586 0.2500000000<br>
>U 0.0982143586 0.9017856414 0.7500000000<br>
><br>
>K_POINTS {automatic}<br>
> 12 12 12 0 0 0<br>
><br>
> Then I start a phonon calculation on a qpoint mesh 4*4*4. The input <a href="http://ph.in" rel="noreferrer" target="_blank">ph.in</a> <br>
> is copied below: phonons of alpha Uranium &inputph prefix = 'Uranium', <br>
> amass(1) = 238.029, outdir = './', fildvscf='Udv', fildyn = <br>
> 'Uranium.dyn', ldisp=.true. nq1=4, nq2=4, nq3=4, /<br>
><br>
> The obtained dispersion is plotted in the figure below, in which I see <br>
> negative frequency of the first acoustic phonon mode near X. Then I tried <br>
> to improve computational accuracy by tuning the calculation parameters <br>
> used in both Pw.x and Ph.x, particularly looking at the phonon <br>
> frequencies of one of the negative frequency phonons at (0.5,0,0). An <br>
> example output is copied below:<br>
> Diagonalizing the dynamical matrix<br>
><br>
> q = ( 0.500000000 0.000000000 0.000000000 ) <br>
><br>
> **************************************************************************<br>
> freq ( 1) = -0.939207 [THz] = -31.328581 [cm-1]<br>
> freq ( 2) = 1.029847 [THz] = 34.352008 [cm-1]<br>
> freq ( 3) = 2.289485 [THz] = 76.368998 [cm-1]<br>
> freq ( 4) = 2.490969 [THz] = 83.089795 [cm-1]<br>
> freq ( 5) = 2.862652 [THz] = 95.487797 [cm-1]<br>
> freq ( 6) = 3.345818 [THz] = 111.604479 [cm-1] <br>
> **************************************************************************. <br>
> The parameters I tried to tune include: In SCF calculations: 1) varying <br>
> Ecutwfc from 80 Ry to 140 Ry 2) varying kpoint grid from 8*8*8 to <br>
> 16*16*16. 3) varying conv_thr from 1e-6 to 1e-10 4) varying degauss from <br>
> 0.005 to 0.02 (since alpha-U is a metal, the gauss smearing might affect <br>
> the energy and therefore force constant calculations) In Ph.x <br>
> calculations: 1) varying tr2_ph from 1e-12 to 1e-14 2) varying <br>
> alpha_mix(1) from 0.3 to 0.7 (In principle this should not matter too <br>
> much since it is the proportion of old charge density used in updating to <br>
> the new charge density, no matter what value is used at the physical <br>
> quantities should be converged in the end)<br>
><br>
> However, in all these calculations with different combinations of the <br>
> parameter sets, I am consistently getting negative frequencies at <br>
> (0.5,0,0). The possible reasons: 1) Unstable structure. It is unlikely <br>
> this is the cause, the frequency at Gamma even before I impose the <br>
> acoustic summation rule is very close to 0. Also the forces obtained from <br>
> SCF calculation on the equilibrium structure (see below) is quite small.<br>
> Forces acting on atoms (cartesian axes, Ry/au):<br>
><br>
> atom 1 type 1 force = 0.00000000 0.00001190 0.00000000<br>
> atom 2 type 1 force = -0.00000000 -0.00001190 0.00000000<br>
><br>
> Total force = 0.000017 Total SCF correction = 0.000003<br>
> SCF correction compared to forces is large: reduce conv_thr to get <br>
> better values<br>
><br>
><br>
> Computing stress (Cartesian axis) and pressure<br>
><br>
> total stress (Ry/bohr**3) (kbar) P= 0.05<br>
> 0.00000066 0.00000000 0.00000000 0.10 0.00 0.00<br>
> 0.00000000 -0.00000037 0.00000000 0.00 -0.05 0.00<br>
> 0.00000000 0.00000000 0.00000077 0.00 0.00 0.11<br>
><br>
> 2) Incommensurate qpoint grid with kpoint grid. I have seen some <br>
> discussions on the PW forum that in metallic systems, the incommensurate <br>
> qpoint and kpoint grid might lead to issues. However, I have tried using <br>
> 12*12*12 and 16*16*16 kpoint grid in SCF calculations to do the phonon <br>
> calculation on a 4*4*4 grid, but still get negative frequency at <br>
> (0.5,0,0). Moreover, in the case of single qpoint phonon calculation, <br>
> does it matter what kpoint mesh grid is used in the SCF calculation?<br>
><br>
> 3) Unstable structure of the supercell displaced according to the phonon <br>
> pattern. I think that something like soft modes could cause this negative <br>
> frequency. However, the published dispersions of alpha-U all show similar <br>
> shape to mine, with a sudden drop in the acoustic branch near X along the <br>
> Gamma-X (see attached figure from a literature), but no negative <br>
> frequency as in my case The figure is taken from: Manley, M. E., et al. <br>
> "Phonon dispersion in uranium measured using inelastic x-ray scattering." <br>
> Physical Review B 67.5 (2003): 052302.<br>
><br>
> 4) Spin-orbit coupling. In 5f electron systems, spin-orbital coupling <br>
> might be important to include in calculations. However, there is still <br>
> debate on whether it is necessary to include SOC in DFT calculations on <br>
> alpha-U or not. Moreover, I have calculated dispersion of alpha-U in VASP <br>
> without SOC and agrees with other published results well. So I would not <br>
> go too deep into this, plus SOC calculations are expensive.<br>
><br>
><br>
> With all the attempts and thoughts I have made, I doo not know how to <br>
> resolve this issue. I strongly believe it is a numerical issue and <br>
> currently trying another pseudopotential (Ulatrsolft PBE instead of the <br>
> PAW PBE used in all above calculations). I would appreciate if anyone <br>
> could give me suggestions or advice.<br>
><br>
>Thank you very much!<br>
><br>
>Best<br>
>Jie<br>
><br>
><br>
><br>
>------------------------------------------------<br>
>Jie Peng, Postdoctoral research fellow<br>
>School of Materials Engineering, Purdue University, West Lafayette, Indiana<br>
>Email: <a href="mailto:pengjiesjtu@gmail.com" target="_blank">pengjiesjtu@gmail.com</a> <mailto:<a href="mailto:pengjiesjtu@gmail.com" target="_blank">pengjiesjtu@gmail.com</a>><br>
>Cell: (240)-495-9445<br>
><br>
><br>
<br>
<br>
------------------------------<br>
<br>
Message: 4<br>
Date: Sat, 23 Apr 2022 14:52:58 +0530<br>
From: <a href="mailto:saramoh@tezu.ernet.in" target="_blank">saramoh@tezu.ernet.in</a><br>
To: <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
Subject: [QE-users] Calaculation of Chern Number (Z2 invariant) from<br>
bands.x calculation ?<br>
Message-ID:<br>
<<a href="mailto:c746587bec945eedc9e9c9df89b7b08b.squirrel@webmail.tezu.ernet.in" target="_blank">c746587bec945eedc9e9c9df89b7b08b.squirrel@webmail.tezu.ernet.in</a>><br>
Content-Type: text/plain;charset=utf-8<br>
<br>
Respected Sir,<br>
<br>
With due respect, i would like to ask whether it is possible to evaluate<br>
chern number (Z2 invariant) from bands.x output file ?<br>
<br>
Looking forward to your kind response.<br>
<br>
<br>
Warm regards<br>
<br>
Saransha Mohanty<br>
Tezpur University<br>
India<br>
<br>
<br>
* * * D I S C L A I M E R * * *<br>
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Subject: Digest Footer<br>
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The Quantum ESPRESSO community stands by the Ukrainian<br>
people and expresses its concerns about the devastating<br>
effects that the Russian military offensive has on their<br>
country and on the free and peaceful scientific, cultural,<br>
and economic cooperation amongst peoples.<br>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
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End of users Digest, Vol 177, Issue 22<br>
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