[QE-users] users Digest, Vol 177, Issue 22
Mohamed Saadi
mohamed.saadi at fst.utm.tn
Mon Apr 25 17:36:26 CEST 2022
Help please i can found a solution to this problem
pwscf.in
&CONTROL
calculation = 'scf'
etot_conv_thr = 2.0000000000d-01
forc_conv_thr = 1.0000000000d-01
outdir = './out/'
prefix = 'aiida'
pseudo_dir = './pseudo/'
tprnfor = .true.
tstress = .true.
verbosity = 'high'
/
&SYSTEM
degauss = 2.2049585400d-02
ecutrho = 4.4000000000d+02
ecutwfc = 5.5000000000d+01
ibrav = 0
nat = 20
nosym = .True.
nspin = 2
ntyp = 3
occupations = 'smearing'
smearing = 'cold'
starting_magnetization(1) = 1.0000000000d-01
starting_magnetization(2) = 1.0000000000d-01
starting_magnetization(3) = 5.3846153846d-01
/
&ELECTRONS
conv_thr = 4.0000000000d-09
electron_maxstep = 80
mixing_beta = 4.0000000000d-01
/
ATOMIC_SPECIES
Cu 63.546 Cu_ONCV_PBE-1.0.UPF
O 15.9994 O_ONCV_PBE_FR-1.0.UPF
Pr 140.90765 Pr_ONCV.UPF
ATOMIC_POSITIONS angstrom
Cu 2.7070635000 0.0000000000 0.0000000000
Cu 2.7070635000 3.8305160000 0.0000000000
Cu 0.0000000000 0.0000000000 2.7170665000
Cu 0.0000000000 3.8305160000 2.7170665000
O 2.6910117499 5.7457740000 0.3543332498
O 1.1936017502 0.2710199998 1.2137267502
O 1.1936017502 3.5594960002 1.2137267502
O 3.9006652502 0.2710199998 1.5033397498
O 3.9006652502 3.5594960002 1.5033397498
O 5.3980752499 5.7457740000 2.3627332502
O 0.0160517501 1.9152580000 3.0713997498
O 1.5134617498 4.1015359998 3.9307932502
O 1.5134617498 7.3900120002 3.9307932502
O 4.2205252498 4.1015359998 4.2204062498
O 4.2205252498 7.3900120002 4.2204062498
O 2.7231152501 1.9152580000 5.0797997502
Pr 5.2284752500 1.9152580000 0.0344397498
Pr 2.5214117500 1.9152580000 2.6826267502
Pr 2.8927152500 5.7457740000 2.7515062498
Pr 0.1856517500 5.7457740000 5.3996932502
K_POINTS crystal
240
0.0000000000 0.0000000000 0.0000000000 1
0.0227272727 0.0000000000 0.0000000000 1
0.0454545455 0.0000000000 0.0000000000 1
0.0681818182 0.0000000000 0.0000000000 1
0.0909090909 0.0000000000 0.0000000000 1
0.1136363636 0.0000000000 0.0000000000 1
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0.1590909091 0.0000000000 0.0000000000 1
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0.2500000000 0.0000000000 0.0000000000 1
0.2727272727 0.0000000000 0.0000000000 1
0.2954545455 0.0000000000 0.0000000000 1
0.3181818182 0.0000000000 0.0000000000 1
0.3409090909 0.0000000000 0.0000000000 1
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0.1590909091 0.5000000000 0.0000000000 1
0.1363636364 0.5000000000 0.0000000000 1
0.1136363636 0.5000000000 0.0000000000 1
0.0909090909 0.5000000000 0.0000000000 1
0.0681818182 0.5000000000 0.0000000000 1
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0.0227272727 0.5000000000 0.0000000000 1
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0.0000000000 0.4666666667 0.0000000000 1
0.0000000000 0.4333333333 0.0000000000 1
0.0000000000 0.4000000000 0.0000000000 1
0.0000000000 0.3666666667 0.0000000000 1
0.0000000000 0.3333333333 0.0000000000 1
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0.0000000000 0.2333333333 0.0000000000 1
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0.0000000000 0.0000000000 0.2500000000 1
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0.0681818182 0.0000000000 0.5000000000 1
0.0909090909 0.0000000000 0.5000000000 1
0.1136363636 0.0000000000 0.5000000000 1
0.1363636364 0.0000000000 0.5000000000 1
0.1590909091 0.0000000000 0.5000000000 1
0.1818181818 0.0000000000 0.5000000000 1
0.2045454545 0.0000000000 0.5000000000 1
0.2272727273 0.0000000000 0.5000000000 1
0.2500000000 0.0000000000 0.5000000000 1
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0.2954545455 0.0000000000 0.5000000000 1
0.3181818182 0.0000000000 0.5000000000 1
0.3409090909 0.0000000000 0.5000000000 1
0.3636363636 0.0000000000 0.5000000000 1
0.3863636364 0.0000000000 0.5000000000 1
0.4090909091 0.0000000000 0.5000000000 1
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0.5000000000 0.1666666667 0.5000000000 1
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0.5000000000 0.2666666667 0.5000000000 1
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0.5000000000 0.4666666667 0.5000000000 1
0.5000000000 0.5000000000 0.5000000000 1
0.4772727273 0.5000000000 0.5000000000 1
0.4545454545 0.5000000000 0.5000000000 1
0.4318181818 0.5000000000 0.5000000000 1
0.4090909091 0.5000000000 0.5000000000 1
0.3863636364 0.5000000000 0.5000000000 1
0.3636363636 0.5000000000 0.5000000000 1
0.3409090909 0.5000000000 0.5000000000 1
0.3181818182 0.5000000000 0.5000000000 1
0.2954545455 0.5000000000 0.5000000000 1
0.2727272727 0.5000000000 0.5000000000 1
0.2500000000 0.5000000000 0.5000000000 1
0.2272727273 0.5000000000 0.5000000000 1
0.2045454545 0.5000000000 0.5000000000 1
0.1818181818 0.5000000000 0.5000000000 1
0.1590909091 0.5000000000 0.5000000000 1
0.1363636364 0.5000000000 0.5000000000 1
0.1136363636 0.5000000000 0.5000000000 1
0.0909090909 0.5000000000 0.5000000000 1
0.0681818182 0.5000000000 0.5000000000 1
0.0454545455 0.5000000000 0.5000000000 1
0.0227272727 0.5000000000 0.5000000000 1
0.0000000000 0.5000000000 0.5000000000 1
0.0000000000 0.4666666667 0.5000000000 1
0.0000000000 0.4333333333 0.5000000000 1
0.0000000000 0.4000000000 0.5000000000 1
0.0000000000 0.3666666667 0.5000000000 1
0.0000000000 0.3333333333 0.5000000000 1
0.0000000000 0.3000000000 0.5000000000 1
0.0000000000 0.2666666667 0.5000000000 1
0.0000000000 0.2333333333 0.5000000000 1
0.0000000000 0.2000000000 0.5000000000 1
0.0000000000 0.1666666667 0.5000000000 1
0.0000000000 0.1333333333 0.5000000000 1
0.0000000000 0.1000000000 0.5000000000 1
0.0000000000 0.0666666667 0.5000000000 1
0.0000000000 0.0333333333 0.5000000000 1
0.0000000000 0.0000000000 0.5000000000 1
0.5000000000 0.0000000000 0.0000000000 1
0.5000000000 0.0000000000 0.0227272727 1
0.5000000000 0.0000000000 0.0454545455 1
0.5000000000 0.0000000000 0.0681818182 1
0.5000000000 0.0000000000 0.0909090909 1
0.5000000000 0.0000000000 0.1136363636 1
0.5000000000 0.0000000000 0.1363636364 1
0.5000000000 0.0000000000 0.1590909091 1
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0.5000000000 0.0000000000 0.2045454545 1
0.5000000000 0.0000000000 0.2272727273 1
0.5000000000 0.0000000000 0.2500000000 1
0.5000000000 0.0000000000 0.2727272727 1
0.5000000000 0.0000000000 0.2954545455 1
0.5000000000 0.0000000000 0.3181818182 1
0.5000000000 0.0000000000 0.3409090909 1
0.5000000000 0.0000000000 0.3636363636 1
0.5000000000 0.0000000000 0.3863636364 1
0.5000000000 0.0000000000 0.4090909091 1
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0.5000000000 0.0000000000 0.4545454545 1
0.5000000000 0.0000000000 0.4772727273 1
0.5000000000 0.0000000000 0.5000000000 1
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0.0000000000 0.5000000000 0.0454545455 1
0.0000000000 0.5000000000 0.0681818182 1
0.0000000000 0.5000000000 0.0909090909 1
0.0000000000 0.5000000000 0.1136363636 1
0.0000000000 0.5000000000 0.1363636364 1
0.0000000000 0.5000000000 0.1590909091 1
0.0000000000 0.5000000000 0.1818181818 1
0.0000000000 0.5000000000 0.2045454545 1
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0.0000000000 0.5000000000 0.2500000000 1
0.0000000000 0.5000000000 0.2727272727 1
0.0000000000 0.5000000000 0.2954545455 1
0.0000000000 0.5000000000 0.3181818182 1
0.0000000000 0.5000000000 0.3409090909 1
0.0000000000 0.5000000000 0.3636363636 1
0.0000000000 0.5000000000 0.3863636364 1
0.0000000000 0.5000000000 0.4090909091 1
0.0000000000 0.5000000000 0.4318181818 1
0.0000000000 0.5000000000 0.4545454545 1
0.0000000000 0.5000000000 0.4772727273 1
0.0000000000 0.5000000000 0.5000000000 1
0.5000000000 0.5000000000 0.0000000000 1
0.5000000000 0.5000000000 0.0227272727 1
0.5000000000 0.5000000000 0.0454545455 1
0.5000000000 0.5000000000 0.0681818182 1
0.5000000000 0.5000000000 0.0909090909 1
0.5000000000 0.5000000000 0.1136363636 1
0.5000000000 0.5000000000 0.1363636364 1
0.5000000000 0.5000000000 0.1590909091 1
0.5000000000 0.5000000000 0.1818181818 1
0.5000000000 0.5000000000 0.2045454545 1
0.5000000000 0.5000000000 0.2272727273 1
0.5000000000 0.5000000000 0.2500000000 1
0.5000000000 0.5000000000 0.2727272727 1
0.5000000000 0.5000000000 0.2954545455 1
0.5000000000 0.5000000000 0.3181818182 1
0.5000000000 0.5000000000 0.3409090909 1
0.5000000000 0.5000000000 0.3636363636 1
0.5000000000 0.5000000000 0.3863636364 1
0.5000000000 0.5000000000 0.4090909091 1
0.5000000000 0.5000000000 0.4318181818 1
0.5000000000 0.5000000000 0.4545454545 1
0.5000000000 0.5000000000 0.4772727273 1
0.5000000000 0.5000000000 0.5000000000 1
CELL_PARAMETERS angstrom
5.4141270000 0.0000000000 0.0000000000
0.0000000000 7.6610320000 0.0000000000
0.0000000000 0.0000000000 5.4341330000
0.0000000000 0.0000000000 5.4341330000
Pwnscf.in
&CONTROL
calculation = 'nscf'
etot_conv_thr = 2.0000000000d-01
forc_conv_thr = 1.0000000000d-01
outdir = './out/'
prefix = 'aiida'
pseudo_dir = './pseudo/'
tprnfor = .true.
tstress = .true.
verbosity = 'high'
/
&SYSTEM
degauss = 2.2049585400d-02
ecutrho = 4.4000000000d+02
ecutwfc = 5.5000000000d+01
ibrav = 0
nat = 20
nosym = .True.
nspin = 2
ntyp = 3
occupations = 'smearing'
smearing = 'cold'
starting_magnetization(1) = 1.0000000000d-01
starting_magnetization(2) = 1.0000000000d-01
starting_magnetization(3) = 5.3846153846d-01
/
&ELECTRONS
conv_thr = 4.0000000000d-09
electron_maxstep = 80
mixing_beta = 4.0000000000d-01
/
ATOMIC_SPECIES
Cu 63.546 Cu_pbe_v1.2.uspp.F.UPF
O 15.9994 O.pbe-n-kjpaw_psl.0.1.UPF
Pr 140.90765 Pr.GGA-PBE-paw-v1.0.UPF
ATOMIC_POSITIONS angstrom
Cu 2.7070635000 0.0000000000 0.0000000000
Cu 2.7070635000 3.8305160000 0.0000000000
Cu 0.0000000000 0.0000000000 2.7170665000
Cu 0.0000000000 3.8305160000 2.7170665000
O 2.6910117499 5.7457740000 0.3543332498
O 1.1936017502 0.2710199998 1.2137267502
O 1.1936017502 3.5594960002 1.2137267502
O 3.9006652502 0.2710199998 1.5033397498
O 3.9006652502 3.5594960002 1.5033397498
O 5.3980752499 5.7457740000 2.3627332502
O 0.0160517501 1.9152580000 3.0713997498
O 1.5134617498 4.1015359998 3.9307932502
O 1.5134617498 7.3900120002 3.9307932502
O 4.2205252498 4.1015359998 4.2204062498
O 4.2205252498 7.3900120002 4.2204062498
O 2.7231152501 1.9152580000 5.0797997502
Pr 5.2284752500 1.9152580000 0.0344397498
Pr 2.5214117500 1.9152580000 2.6826267502
Pr 2.8927152500 5.7457740000 2.7515062498
Pr 0.1856517500 5.7457740000 5.3996932502
K_POINTS crystal
240
0.0000000000 0.0000000000 0.0000000000 1
0.0227272727 0.0000000000 0.0000000000 1
0.0454545455 0.0000000000 0.0000000000 1
0.0681818182 0.0000000000 0.0000000000 1
0.0909090909 0.0000000000 0.0000000000 1
0.1136363636 0.0000000000 0.0000000000 1
0.1363636364 0.0000000000 0.0000000000 1
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0.5000000000 0.0000000000 0.5000000000 1
0.5000000000 0.0333333333 0.5000000000 1
0.5000000000 0.0666666667 0.5000000000 1
0.5000000000 0.1000000000 0.5000000000 1
0.5000000000 0.1333333333 0.5000000000 1
0.5000000000 0.1666666667 0.5000000000 1
0.5000000000 0.2000000000 0.5000000000 1
0.5000000000 0.2333333333 0.5000000000 1
0.5000000000 0.2666666667 0.5000000000 1
0.5000000000 0.3000000000 0.5000000000 1
0.5000000000 0.3333333333 0.5000000000 1
0.5000000000 0.3666666667 0.5000000000 1
0.5000000000 0.4000000000 0.5000000000 1
0.5000000000 0.4333333333 0.5000000000 1
0.5000000000 0.4666666667 0.5000000000 1
0.5000000000 0.5000000000 0.5000000000 1
0.4772727273 0.5000000000 0.5000000000 1
0.4545454545 0.5000000000 0.5000000000 1
0.4318181818 0.5000000000 0.5000000000 1
0.4090909091 0.5000000000 0.5000000000 1
0.3863636364 0.5000000000 0.5000000000 1
0.3636363636 0.5000000000 0.5000000000 1
0.3409090909 0.5000000000 0.5000000000 1
0.3181818182 0.5000000000 0.5000000000 1
0.2954545455 0.5000000000 0.5000000000 1
0.2727272727 0.5000000000 0.5000000000 1
0.2500000000 0.5000000000 0.5000000000 1
0.2272727273 0.5000000000 0.5000000000 1
0.2045454545 0.5000000000 0.5000000000 1
0.1818181818 0.5000000000 0.5000000000 1
0.1590909091 0.5000000000 0.5000000000 1
0.1363636364 0.5000000000 0.5000000000 1
0.1136363636 0.5000000000 0.5000000000 1
0.0909090909 0.5000000000 0.5000000000 1
0.0681818182 0.5000000000 0.5000000000 1
0.0454545455 0.5000000000 0.5000000000 1
0.0227272727 0.5000000000 0.5000000000 1
0.0000000000 0.5000000000 0.5000000000 1
0.0000000000 0.4666666667 0.5000000000 1
0.0000000000 0.4333333333 0.5000000000 1
0.0000000000 0.4000000000 0.5000000000 1
0.0000000000 0.3666666667 0.5000000000 1
0.0000000000 0.3333333333 0.5000000000 1
0.0000000000 0.3000000000 0.5000000000 1
0.0000000000 0.2666666667 0.5000000000 1
0.0000000000 0.2333333333 0.5000000000 1
0.0000000000 0.2000000000 0.5000000000 1
0.0000000000 0.1666666667 0.5000000000 1
0.0000000000 0.1333333333 0.5000000000 1
0.0000000000 0.1000000000 0.5000000000 1
0.0000000000 0.0666666667 0.5000000000 1
0.0000000000 0.0333333333 0.5000000000 1
0.0000000000 0.0000000000 0.5000000000 1
0.5000000000 0.0000000000 0.0000000000 1
0.5000000000 0.0000000000 0.0227272727 1
0.5000000000 0.0000000000 0.0454545455 1
0.5000000000 0.0000000000 0.0681818182 1
0.5000000000 0.0000000000 0.0909090909 1
0.5000000000 0.0000000000 0.1136363636 1
0.5000000000 0.0000000000 0.1363636364 1
0.5000000000 0.0000000000 0.1590909091 1
0.5000000000 0.0000000000 0.1818181818 1
0.5000000000 0.0000000000 0.2045454545 1
0.5000000000 0.0000000000 0.2272727273 1
0.5000000000 0.0000000000 0.2500000000 1
0.5000000000 0.0000000000 0.2727272727 1
0.5000000000 0.0000000000 0.2954545455 1
0.5000000000 0.0000000000 0.3181818182 1
0.5000000000 0.0000000000 0.3409090909 1
0.5000000000 0.0000000000 0.3636363636 1
0.5000000000 0.0000000000 0.3863636364 1
0.5000000000 0.0000000000 0.4090909091 1
0.5000000000 0.0000000000 0.4318181818 1
0.5000000000 0.0000000000 0.4545454545 1
0.5000000000 0.0000000000 0.4772727273 1
0.5000000000 0.0000000000 0.5000000000 1
0.0000000000 0.5000000000 0.0000000000 1
0.0000000000 0.5000000000 0.0227272727 1
0.0000000000 0.5000000000 0.0454545455 1
0.0000000000 0.5000000000 0.0681818182 1
0.0000000000 0.5000000000 0.0909090909 1
0.0000000000 0.5000000000 0.1136363636 1
0.0000000000 0.5000000000 0.1363636364 1
0.0000000000 0.5000000000 0.1590909091 1
0.0000000000 0.5000000000 0.1818181818 1
0.0000000000 0.5000000000 0.2045454545 1
0.0000000000 0.5000000000 0.2272727273 1
0.0000000000 0.5000000000 0.2500000000 1
0.0000000000 0.5000000000 0.2727272727 1
0.0000000000 0.5000000000 0.2954545455 1
0.0000000000 0.5000000000 0.3181818182 1
0.0000000000 0.5000000000 0.3409090909 1
0.0000000000 0.5000000000 0.3636363636 1
0.0000000000 0.5000000000 0.3863636364 1
0.0000000000 0.5000000000 0.4090909091 1
0.0000000000 0.5000000000 0.4318181818 1
0.0000000000 0.5000000000 0.4545454545 1
0.0000000000 0.5000000000 0.4772727273 1
0.0000000000 0.5000000000 0.5000000000 1
0.5000000000 0.5000000000 0.0000000000 1
0.5000000000 0.5000000000 0.0227272727 1
0.5000000000 0.5000000000 0.0454545455 1
0.5000000000 0.5000000000 0.0681818182 1
0.5000000000 0.5000000000 0.0909090909 1
0.5000000000 0.5000000000 0.1136363636 1
0.5000000000 0.5000000000 0.1363636364 1
0.5000000000 0.5000000000 0.1590909091 1
0.5000000000 0.5000000000 0.1818181818 1
0.5000000000 0.5000000000 0.2045454545 1
0.5000000000 0.5000000000 0.2272727273 1
0.5000000000 0.5000000000 0.2500000000 1
0.5000000000 0.5000000000 0.2727272727 1
0.5000000000 0.5000000000 0.2954545455 1
0.5000000000 0.5000000000 0.3181818182 1
0.5000000000 0.5000000000 0.3409090909 1
0.5000000000 0.5000000000 0.3636363636 1
0.5000000000 0.5000000000 0.3863636364 1
0.5000000000 0.5000000000 0.4090909091 1
0.5000000000 0.5000000000 0.4318181818 1
0.5000000000 0.5000000000 0.4545454545 1
0.5000000000 0.5000000000 0.4772727273 1
0.5000000000 0.5000000000 0.5000000000 1
CELL_PARAMETERS angstrom
5.4141270000 0.0000000000 0.0000000000
0.0000000000 7.6610320000 0.0000000000
0.0000000000 0.0000000000 5.4341330000
0.0000000000 0.0000000000 5.4341330000
eps.in
&inputpp
outdir = './out/'
prefix = 'aiida'
calculation='eps'
/
&energy_grid
smeartype='gauss'
intersmear=0.136d0
intrasmear=0.0d0
wmax=50.0d0
wmin=0.0d0
nw=1000
shift=0.0d0
/
eps.out
Program epsilon v.6.7MaX starts on 25Apr2022 at 17:32:19
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 & OpenMP), running on 4 processor cores
Number of MPI processes: 1
Threads/MPI process: 4
MPI processes distributed on 1 nodes
Reading input file...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine epsilon (1):
reading namelist ENERGY_GRID
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
job aborted:
[ranks] message
[0] application aborted
aborting MPI_COMM_WORLD (comm=0x44000000), error 1, comm rank 0
Le sam. 23 avr. 2022 à 12:00, <users-request at lists.quantum-espresso.org> a
écrit :
> Send users mailing list submissions to
> users at lists.quantum-espresso.org
>
> To subscribe or unsubscribe via the World Wide Web, visit
> https://lists.quantum-espresso.org/mailman/listinfo/users
> or, via email, send a message with subject or body 'help' to
> users-request at lists.quantum-espresso.org
>
> You can reach the person managing the list at
> users-owner at lists.quantum-espresso.org
>
> When replying, please edit your Subject line so it is more specific
> than "Re: Contents of users digest..."
>
>
> Today's Topics:
>
> 1. Re: users Digest, Vol 177, Issue 18 (Mohamed Saadi)
> 2. Negative phonon frequency at qpoints away from Gamma (Jie Peng)
> 3. Re: Negative phonon frequency at qpoints away from Gamma
> (mkondrin at hppi.troitsk.ru)
> 4. Calaculation of Chern Number (Z2 invariant) from bands.x
> calculation ? (saramoh at tezu.ernet.in)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Sat, 23 Apr 2022 06:42:03 +0200
> From: Mohamed Saadi <mohamed.saadi at fst.utm.tn>
> To: users at lists.quantum-espresso.org
> Subject: Re: [QE-users] users Digest, Vol 177, Issue 18
> Message-ID:
> <
> CANuzBu8bxA2asCMfkgbpDkh5-xmavM7WiY54-buvO_Mf7fk62Q at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> hi Vivek
> Thank you for your response, even with (norm-conserving) PPs, i had the
> same problem Error in routine epsilon (1):
> > reading namelist ENERGY_GRID.
>
> Le mar. 19 avr. 2022 ? 12:00, <users-request at lists.quantum-espresso.org> a
> ?crit :
>
> > Send users mailing list submissions to
> > users at lists.quantum-espresso.org
> >
> > To subscribe or unsubscribe via the World Wide Web, visit
> > https://lists.quantum-espresso.org/mailman/listinfo/users
> > or, via email, send a message with subject or body 'help' to
> > users-request at lists.quantum-espresso.org
> >
> > You can reach the person managing the list at
> > users-owner at lists.quantum-espresso.org
> >
> > When replying, please edit your Subject line so it is more specific
> > than "Re: Contents of users digest..."
> >
> >
> > Today's Topics:
> >
> > 1. Re: users Digest, Vol 177, Issue 17 (Vivek Christhunathan)
> >
> >
> > ----------------------------------------------------------------------
> >
> > Message: 1
> > Date: Tue, 19 Apr 2022 10:01:41 +0100
> > From: Vivek Christhunathan <vivekppn at gmail.com>
> > To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> > Subject: Re: [QE-users] users Digest, Vol 177, Issue 17
> > Message-ID:
> > <
> > CAN1Afcf+u51H-Eza_o0CxUZznZxWH8vRKL6F2RzzsR3fy9HRHA at mail.gmail.com>
> > Content-Type: text/plain; charset="utf-8"
> >
> > Hi Mohamed,
> >
> > >>ATOMIC_SPECIES
> > >>Cu 63.54600 Cu.pbe-n-van_ak.UPF
> > >>O 15.99940 O.pbe-rrkjus.UPF
> > >>Pr 140.90765 Pr.pbe-spdn-rrkjus_psl.1.0.0.UPF
> >
> > I think the pseudopotentials (PPs) used here are USPP. Try to use NC
> > (norm-conserving) PPs since the USPP is not implemented in epsilon.x.
> >
> > Kind Regards,
> >
> > Vivek C
> >
> >
> > __________________________________
> >
> > Vivek Christhunathan
> >
> > PhD researcher
> >
> > Mechanical Engineering
> >
> > College of Engineering and Informatics
> >
> > Alice Perry Engineering Building
> >
> > National University of Ireland Galway, Ireland
> > E-mail: v.christhunathan1 at nuigalway.ie
> > Phone: +353 899811181, +91 9600752742
> >
> >
> >
> > On Mon, Apr 18, 2022 at 11:00 AM <
> users-request at lists.quantum-espresso.org
> > >
> > wrote:
> >
> > > Send users mailing list submissions to
> > > users at lists.quantum-espresso.org
> > >
> > > To subscribe or unsubscribe via the World Wide Web, visit
> > > https://lists.quantum-espresso.org/mailman/listinfo/users
> > > or, via email, send a message with subject or body 'help' to
> > > users-request at lists.quantum-espresso.org
> > >
> > > You can reach the person managing the list at
> > > users-owner at lists.quantum-espresso.org
> > >
> > > When replying, please edit your Subject line so it is more specific
> > > than "Re: Contents of users digest..."
> > >
> > >
> > > Today's Topics:
> > >
> > > 1. Re: epsilon calculation (Mohamed Saadi)
> > > 2. epsilon calculation (Mohamed Saadi)
> > >
> > >
> > > ----------------------------------------------------------------------
> > >
> > > Message: 1
> > > Date: Mon, 18 Apr 2022 06:27:26 +0200
> > > From: Mohamed Saadi <mohamed.saadi at fst.utm.tn>
> > > To: users at lists.quantum-espresso.org
> > > Subject: Re: [QE-users] epsilon calculation
> > > Message-ID:
> > > <
> > > CANuzBu_smV1c89rKnuvLXQEyuUreK+Snc-eYtZsWWKBtXJAcJA at mail.gmail.com>
> > > Content-Type: text/plain; charset="utf-8"
> > >
> > > i have already do my account, so i hope having a response to my
> problem.
> > >
> > > Le lun. 18 avr. 2022 ? 00:08, Mohamed Saadi <mohamed.saadi at fst.utm.tn>
> a
> > > ?crit :
> > >
> > > > in this one you will found my compilation
> > > > my question is why i had a crash in epsilon calculation
> > > >
> > > -------------- next part --------------
> > > An HTML attachment was scrubbed...
> > > URL: <
> > >
> >
> http://lists.quantum-espresso.org/pipermail/users/attachments/20220418/16ad6015/attachment-0001.html
> > > >
> > >
> > > ------------------------------
> > >
> > > Message: 2
> > > Date: Mon, 18 Apr 2022 10:52:43 +0200
> > > From: Mohamed Saadi <mohamed.saadi at fst.utm.tn>
> > > To: users at lists.quantum-espresso.org
> > > Subject: [QE-users] epsilon calculation
> > > Message-ID:
> > > <
> > > CANuzBu-ZSR_a7Sxm1fBzt3HiUfokCjYJPYuufXRwG5N84vK2KA at mail.gmail.com>
> > > Content-Type: text/plain; charset="utf-8"
> > >
> > > I tried to calculate epsilon but I got a crash message. Can you help me
> > to
> > > fix the problem. thank you all.
> > > this the scf.in
> > > &CONTROL
> > > calculation = "scf"
> > > etot_conv_thr = 2.00000e-01
> > > forc_conv_thr = 1.00000e-01
> > > max_seconds = 8.64000e+04
> > > outdir = './out/'
> > > prefix = 'aiida'
> > > pseudo_dir = './pseudo/'
> > > restart_mode = "from_scratch"
> > > tprnfor = .TRUE.
> > > tstress = .TRUE.
> > > verbosity = "high"
> > > /
> > >
> > > &SYSTEM
> > > a = 5.41413e+00
> > > b = 7.66103e+00
> > > c = 5.43413e+00
> > > constrained_magnetization = "none"
> > > degauss = 1.00000e-02
> > > ecutrho = 3.69050e+02
> > > ecutwfc = 4.10056e+01
> > > ibrav = 8
> > > lda_plus_u = .FALSE.
> > > nat = 20
> > > nbnd = 160
> > > nosym = .TRUE.
> > > nspin = 2
> > > ntyp = 3
> > > occupations = "smearing"
> > > smearing = "gaussian"
> > > starting_magnetization(1) = 1.00000e-01
> > > starting_magnetization(2) = 1.00000e-01
> > > starting_magnetization(3) = 5.38462e-01
> > > /
> > >
> > > &ELECTRONS
> > > conv_thr = 4.00000e-09
> > > electron_maxstep = 80
> > > mixing_beta = 4.00000e-01
> > > startingpot = "atomic"
> > > startingwfc = "atomic+random"
> > > /
> > >
> > > K_POINTS {automatic}
> > > 2 2 2 0 0 0
> > >
> > > ATOMIC_SPECIES
> > > Cu 63.54600 Cu.pbe-n-van_ak.UPF
> > > O 15.99940 O.pbe-rrkjus.UPF
> > > Pr 140.90765 Pr.pbe-spdn-rrkjus_psl.1.0.0.UPF
> > >
> > > ATOMIC_POSITIONS {angstrom}
> > > Cu 2.707064 0.000000 0.000000
> > > Cu 2.707064 3.830516 0.000000
> > > Cu 0.000000 0.000000 2.717067
> > > Cu 0.000000 3.830516 2.717067
> > > O 2.691012 5.745774 0.354333
> > > O 1.193602 0.271020 1.213727
> > > O 1.193602 3.559496 1.213727
> > > O 3.900665 0.271020 1.503340
> > > O 3.900665 3.559496 1.503340
> > > O 5.398075 5.745774 2.362733
> > > O 0.016052 1.915258 3.071400
> > > O 1.513462 4.101536 3.930793
> > > O 1.513462 7.390012 3.930793
> > > O 4.220525 4.101536 4.220406
> > > O 4.220525 7.390012 4.220406
> > > O 2.723115 1.915258 5.079800
> > > Pr 5.228475 1.915258 0.034440
> > > Pr 2.521412 1.915258 2.682627
> > > Pr 2.892715 5.745774 2.751506
> > > Pr 0.185652 5.745774 5.399693
> > >
> > > the nscf.in
> > > &CONTROL
> > > calculation = "nscf"
> > > etot_conv_thr = 2.00000e-01
> > > forc_conv_thr = 1.00000e-01
> > > max_seconds = 8.64000e+04
> > > outdir = './out/'
> > > prefix = 'aiida'
> > > pseudo_dir = './pseudo/'
> > > tprnfor = .TRUE.
> > > tstress = .TRUE.
> > > verbosity = "high"
> > > /
> > >
> > > &SYSTEM
> > > a = 5.41413e+00
> > > b = 7.66103e+00
> > > c = 5.43413e+00
> > > constrained_magnetization = "none"
> > > degauss = 1.00000e-02
> > > ecutrho = 3.69050e+02
> > > ecutwfc = 4.10056e+01
> > > ibrav = 8
> > > lda_plus_u = .FALSE.
> > > nat = 20
> > > nbnd = 160
> > > nosym = .TRUE.
> > > nspin = 2
> > > ntyp = 3
> > > occupations = "smearing"
> > > smearing = "gaussian"
> > > starting_magnetization(1) = 1.00000e-01
> > > starting_magnetization(2) = 1.00000e-01
> > > starting_magnetization(3) = 5.38462e-01
> > > /
> > >
> > > &ELECTRONS
> > > conv_thr = 4.00000e-09
> > > electron_maxstep = 80
> > > mixing_beta = 4.00000e-01
> > > startingpot = "atomic"
> > > startingwfc = "atomic+random"
> > > /
> > >
> > > &DOS
> > > degauss = 1.00000e-02
> > > deltae = 1.00000e-02
> > > emax = 5.00000e+01
> > > emin = -5.00000e+01
> > > ngauss = 0
> > > /
> > >
> > > &PROJWFC
> > > degauss = 1.00000e-02
> > > deltae = 1.00000e-02
> > > emax = 5.00000e+01
> > > emin = -5.00000e+01
> > > ngauss = 0
> > > /
> > >
> > > K_POINTS {crystal}
> > > 240
> > > 0.000000 0.000000 0.000000 1.000000
> > > 0.022727 0.000000 0.000000 1.000000
> > > 0.045455 0.000000 0.000000 1.000000
> > > 0.068182 0.000000 0.000000 1.000000
> > > 0.090909 0.000000 0.000000 1.000000
> > > 0.113636 0.000000 0.000000 1.000000
> > > 0.136364 0.000000 0.000000 1.000000
> > > 0.159091 0.000000 0.000000 1.000000
> > > 0.181818 0.000000 0.000000 1.000000
> > > 0.204545 0.000000 0.000000 1.000000
> > > 0.227273 0.000000 0.000000 1.000000
> > > 0.250000 0.000000 0.000000 1.000000
> > > 0.272727 0.000000 0.000000 1.000000
> > > 0.295455 0.000000 0.000000 1.000000
> > > 0.318182 0.000000 0.000000 1.000000
> > > 0.340909 0.000000 0.000000 1.000000
> > > 0.363636 0.000000 0.000000 1.000000
> > > 0.386364 0.000000 0.000000 1.000000
> > > 0.409091 0.000000 0.000000 1.000000
> > > 0.431818 0.000000 0.000000 1.000000
> > > 0.454545 0.000000 0.000000 1.000000
> > > 0.477273 0.000000 0.000000 1.000000
> > > 0.500000 0.000000 0.000000 1.000000
> > > 0.500000 0.033333 0.000000 1.000000
> > > 0.500000 0.066667 0.000000 1.000000
> > > 0.500000 0.100000 0.000000 1.000000
> > > 0.500000 0.133333 0.000000 1.000000
> > > 0.500000 0.166667 0.000000 1.000000
> > > 0.500000 0.200000 0.000000 1.000000
> > > 0.500000 0.233333 0.000000 1.000000
> > > 0.500000 0.266667 0.000000 1.000000
> > > 0.500000 0.300000 0.000000 1.000000
> > > 0.500000 0.333333 0.000000 1.000000
> > > 0.500000 0.366667 0.000000 1.000000
> > > 0.500000 0.400000 0.000000 1.000000
> > > 0.500000 0.433333 0.000000 1.000000
> > > 0.500000 0.466667 0.000000 1.000000
> > > 0.500000 0.500000 0.000000 1.000000
> > > 0.477273 0.500000 0.000000 1.000000
> > > 0.454545 0.500000 0.000000 1.000000
> > > 0.431818 0.500000 0.000000 1.000000
> > > 0.409091 0.500000 0.000000 1.000000
> > > 0.386364 0.500000 0.000000 1.000000
> > > 0.363636 0.500000 0.000000 1.000000
> > > 0.340909 0.500000 0.000000 1.000000
> > > 0.318182 0.500000 0.000000 1.000000
> > > 0.295455 0.500000 0.000000 1.000000
> > > 0.272727 0.500000 0.000000 1.000000
> > > 0.250000 0.500000 0.000000 1.000000
> > > 0.227273 0.500000 0.000000 1.000000
> > > 0.204545 0.500000 0.000000 1.000000
> > > 0.181818 0.500000 0.000000 1.000000
> > > 0.159091 0.500000 0.000000 1.000000
> > > 0.136364 0.500000 0.000000 1.000000
> > > 0.113636 0.500000 0.000000 1.000000
> > > 0.090909 0.500000 0.000000 1.000000
> > > 0.068182 0.500000 0.000000 1.000000
> > > 0.045455 0.500000 0.000000 1.000000
> > > 0.022727 0.500000 0.000000 1.000000
> > > 0.000000 0.500000 0.000000 1.000000
> > > 0.000000 0.466667 0.000000 1.000000
> > > 0.000000 0.433333 0.000000 1.000000
> > > 0.000000 0.400000 0.000000 1.000000
> > > 0.000000 0.366667 0.000000 1.000000
> > > 0.000000 0.333333 0.000000 1.000000
> > > 0.000000 0.300000 0.000000 1.000000
> > > 0.000000 0.266667 0.000000 1.000000
> > > 0.000000 0.233333 0.000000 1.000000
> > > 0.000000 0.200000 0.000000 1.000000
> > > 0.000000 0.166667 0.000000 1.000000
> > > 0.000000 0.133333 0.000000 1.000000
> > > 0.000000 0.100000 0.000000 1.000000
> > > 0.000000 0.066667 0.000000 1.000000
> > > 0.000000 0.033333 0.000000 1.000000
> > > 0.000000 0.000000 0.000000 1.000000
> > > 0.000000 0.000000 0.022727 1.000000
> > > 0.000000 0.000000 0.045455 1.000000
> > > 0.000000 0.000000 0.068182 1.000000
> > > 0.000000 0.000000 0.090909 1.000000
> > > 0.000000 0.000000 0.113636 1.000000
> > > 0.000000 0.000000 0.136364 1.000000
> > > 0.000000 0.000000 0.159091 1.000000
> > > 0.000000 0.000000 0.181818 1.000000
> > > 0.000000 0.000000 0.204545 1.000000
> > > 0.000000 0.000000 0.227273 1.000000
> > > 0.000000 0.000000 0.250000 1.000000
> > > 0.000000 0.000000 0.272727 1.000000
> > > 0.000000 0.000000 0.295455 1.000000
> > > 0.000000 0.000000 0.318182 1.000000
> > > 0.000000 0.000000 0.340909 1.000000
> > > 0.000000 0.000000 0.363636 1.000000
> > > 0.000000 0.000000 0.386364 1.000000
> > > 0.000000 0.000000 0.409091 1.000000
> > > 0.000000 0.000000 0.431818 1.000000
> > > 0.000000 0.000000 0.454545 1.000000
> > > 0.000000 0.000000 0.477273 1.000000
> > > 0.000000 0.000000 0.500000 1.000000
> > > 0.022727 0.000000 0.500000 1.000000
> > > 0.045455 0.000000 0.500000 1.000000
> > > 0.068182 0.000000 0.500000 1.000000
> > > 0.090909 0.000000 0.500000 1.000000
> > > 0.113636 0.000000 0.500000 1.000000
> > > 0.136364 0.000000 0.500000 1.000000
> > > 0.159091 0.000000 0.500000 1.000000
> > > 0.181818 0.000000 0.500000 1.000000
> > > 0.204545 0.000000 0.500000 1.000000
> > > 0.227273 0.000000 0.500000 1.000000
> > > 0.250000 0.000000 0.500000 1.000000
> > > 0.272727 0.000000 0.500000 1.000000
> > > 0.295455 0.000000 0.500000 1.000000
> > > 0.318182 0.000000 0.500000 1.000000
> > > 0.340909 0.000000 0.500000 1.000000
> > > 0.363636 0.000000 0.500000 1.000000
> > > 0.386364 0.000000 0.500000 1.000000
> > > 0.409091 0.000000 0.500000 1.000000
> > > 0.431818 0.000000 0.500000 1.000000
> > > 0.454545 0.000000 0.500000 1.000000
> > > 0.477273 0.000000 0.500000 1.000000
> > > 0.500000 0.000000 0.500000 1.000000
> > > 0.500000 0.033333 0.500000 1.000000
> > > 0.500000 0.066667 0.500000 1.000000
> > > 0.500000 0.100000 0.500000 1.000000
> > > 0.500000 0.133333 0.500000 1.000000
> > > 0.500000 0.166667 0.500000 1.000000
> > > 0.500000 0.200000 0.500000 1.000000
> > > 0.500000 0.233333 0.500000 1.000000
> > > 0.500000 0.266667 0.500000 1.000000
> > > 0.500000 0.300000 0.500000 1.000000
> > > 0.500000 0.333333 0.500000 1.000000
> > > 0.500000 0.366667 0.500000 1.000000
> > > 0.500000 0.400000 0.500000 1.000000
> > > 0.500000 0.433333 0.500000 1.000000
> > > 0.500000 0.466667 0.500000 1.000000
> > > 0.500000 0.500000 0.500000 1.000000
> > > 0.477273 0.500000 0.500000 1.000000
> > > 0.454545 0.500000 0.500000 1.000000
> > > 0.431818 0.500000 0.500000 1.000000
> > > 0.409091 0.500000 0.500000 1.000000
> > > 0.386364 0.500000 0.500000 1.000000
> > > 0.363636 0.500000 0.500000 1.000000
> > > 0.340909 0.500000 0.500000 1.000000
> > > 0.318182 0.500000 0.500000 1.000000
> > > 0.295455 0.500000 0.500000 1.000000
> > > 0.272727 0.500000 0.500000 1.000000
> > > 0.250000 0.500000 0.500000 1.000000
> > > 0.227273 0.500000 0.500000 1.000000
> > > 0.204545 0.500000 0.500000 1.000000
> > > 0.181818 0.500000 0.500000 1.000000
> > > 0.159091 0.500000 0.500000 1.000000
> > > 0.136364 0.500000 0.500000 1.000000
> > > 0.113636 0.500000 0.500000 1.000000
> > > 0.090909 0.500000 0.500000 1.000000
> > > 0.068182 0.500000 0.500000 1.000000
> > > 0.045455 0.500000 0.500000 1.000000
> > > 0.022727 0.500000 0.500000 1.000000
> > > 0.000000 0.500000 0.500000 1.000000
> > > 0.000000 0.466667 0.500000 1.000000
> > > 0.000000 0.433333 0.500000 1.000000
> > > 0.000000 0.400000 0.500000 1.000000
> > > 0.000000 0.366667 0.500000 1.000000
> > > 0.000000 0.333333 0.500000 1.000000
> > > 0.000000 0.300000 0.500000 1.000000
> > > 0.000000 0.266667 0.500000 1.000000
> > > 0.000000 0.233333 0.500000 1.000000
> > > 0.000000 0.200000 0.500000 1.000000
> > > 0.000000 0.166667 0.500000 1.000000
> > > 0.000000 0.133333 0.500000 1.000000
> > > 0.000000 0.100000 0.500000 1.000000
> > > 0.000000 0.066667 0.500000 1.000000
> > > 0.000000 0.033333 0.500000 1.000000
> > > 0.000000 0.000000 0.500000 1.000000
> > > 0.500000 0.000000 0.000000 1.000000
> > > 0.500000 0.000000 0.022727 1.000000
> > > 0.500000 0.000000 0.045455 1.000000
> > > 0.500000 0.000000 0.068182 1.000000
> > > 0.500000 0.000000 0.090909 1.000000
> > > 0.500000 0.000000 0.113636 1.000000
> > > 0.500000 0.000000 0.136364 1.000000
> > > 0.500000 0.000000 0.159091 1.000000
> > > 0.500000 0.000000 0.181818 1.000000
> > > 0.500000 0.000000 0.204545 1.000000
> > > 0.500000 0.000000 0.227273 1.000000
> > > 0.500000 0.000000 0.250000 1.000000
> > > 0.500000 0.000000 0.272727 1.000000
> > > 0.500000 0.000000 0.295455 1.000000
> > > 0.500000 0.000000 0.318182 1.000000
> > > 0.500000 0.000000 0.340909 1.000000
> > > 0.500000 0.000000 0.363636 1.000000
> > > 0.500000 0.000000 0.386364 1.000000
> > > 0.500000 0.000000 0.409091 1.000000
> > > 0.500000 0.000000 0.431818 1.000000
> > > 0.500000 0.000000 0.454545 1.000000
> > > 0.500000 0.000000 0.477273 1.000000
> > > 0.500000 0.000000 0.500000 1.000000
> > > 0.000000 0.500000 0.000000 1.000000
> > > 0.000000 0.500000 0.022727 1.000000
> > > 0.000000 0.500000 0.045455 1.000000
> > > 0.000000 0.500000 0.068182 1.000000
> > > 0.000000 0.500000 0.090909 1.000000
> > > 0.000000 0.500000 0.113636 1.000000
> > > 0.000000 0.500000 0.136364 1.000000
> > > 0.000000 0.500000 0.159091 1.000000
> > > 0.000000 0.500000 0.181818 1.000000
> > > 0.000000 0.500000 0.204545 1.000000
> > > 0.000000 0.500000 0.227273 1.000000
> > > 0.000000 0.500000 0.250000 1.000000
> > > 0.000000 0.500000 0.272727 1.000000
> > > 0.000000 0.500000 0.295455 1.000000
> > > 0.000000 0.500000 0.318182 1.000000
> > > 0.000000 0.500000 0.340909 1.000000
> > > 0.000000 0.500000 0.363636 1.000000
> > > 0.000000 0.500000 0.386364 1.000000
> > > 0.000000 0.500000 0.409091 1.000000
> > > 0.000000 0.500000 0.431818 1.000000
> > > 0.000000 0.500000 0.454545 1.000000
> > > 0.000000 0.500000 0.477273 1.000000
> > > 0.000000 0.500000 0.500000 1.000000
> > > 0.500000 0.500000 0.000000 1.000000
> > > 0.500000 0.500000 0.022727 1.000000
> > > 0.500000 0.500000 0.045455 1.000000
> > > 0.500000 0.500000 0.068182 1.000000
> > > 0.500000 0.500000 0.090909 1.000000
> > > 0.500000 0.500000 0.113636 1.000000
> > > 0.500000 0.500000 0.136364 1.000000
> > > 0.500000 0.500000 0.159091 1.000000
> > > 0.500000 0.500000 0.181818 1.000000
> > > 0.500000 0.500000 0.204545 1.000000
> > > 0.500000 0.500000 0.227273 1.000000
> > > 0.500000 0.500000 0.250000 1.000000
> > > 0.500000 0.500000 0.272727 1.000000
> > > 0.500000 0.500000 0.295455 1.000000
> > > 0.500000 0.500000 0.318182 1.000000
> > > 0.500000 0.500000 0.340909 1.000000
> > > 0.500000 0.500000 0.363636 1.000000
> > > 0.500000 0.500000 0.386364 1.000000
> > > 0.500000 0.500000 0.409091 1.000000
> > > 0.500000 0.500000 0.431818 1.000000
> > > 0.500000 0.500000 0.454545 1.000000
> > > 0.500000 0.500000 0.477273 1.000000
> > > 0.500000 0.500000 0.500000 1.000000
> > >
> > > ATOMIC_SPECIES
> > > Cu 63.54600 Cu.pbe-n-van_ak.UPF
> > > O 15.99940 O.pbe-rrkjus.UPF
> > > Pr 140.90765 Pr.pbe-spdn-rrkjus_psl.1.0.0.UPF
> > >
> > > ATOMIC_POSITIONS {angstrom}
> > > Cu 2.707064 0.000000 0.000000
> > > Cu 2.707064 3.830516 0.000000
> > > Cu 0.000000 0.000000 2.717067
> > > Cu 0.000000 3.830516 2.717067
> > > O 2.691012 5.745774 0.354333
> > > O 1.193602 0.271020 1.213727
> > > O 1.193602 3.559496 1.213727
> > > O 3.900665 0.271020 1.503340
> > > O 3.900665 3.559496 1.503340
> > > O 5.398075 5.745774 2.362733
> > > O 0.016052 1.915258 3.071400
> > > O 1.513462 4.101536 3.930793
> > > O 1.513462 7.390012 3.930793
> > > O 4.220525 4.101536 4.220406
> > > O 4.220525 7.390012 4.220406
> > > O 2.723115 1.915258 5.079800
> > > Pr 5.228475 1.915258 0.034440
> > > Pr 2.521412 1.915258 2.682627
> > > Pr 2.892715 5.745774 2.751506
> > > Pr 0.185652 5.745774 5.399693
> > >
> > > the eps.in
> > > &inputpp
> > > calculation = 'jdos'
> > > outdir = './out/'
> > > prefix = 'aiida'
> > > /
> > > &energy_grid
> > > smeartype ='gauss'
> > > intersmear = 0.136d0
> > > intrasmear = 0.01d0
> > > wmax = 30.0d0
> > > wmin = 0.0d0
> > > nw = 600
> > > shift= 0.0d0
> > > /
> > > eps.out
> > >
> > > Program epsilon v.6.4.1 starts on 18Apr2022 at 0: 4:40
> > >
> > > This program is part of the open-source Quantum ESPRESSO suite
> > > for quantum simulation of materials; please cite
> > > "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502
> (2009);
> > > "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 & OpenMP), running on 4 processor
> cores
> > > Number of MPI processes: 1
> > > Threads/MPI process: 4
> > >
> > > MPI processes distributed on 1 nodes
> > >
> > >
> > > Reading input file...
> > >
> > >
> > >
> >
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> > > Error in routine epsilon (1):
> > > reading namelist ENERGY_GRID
> > >
> > >
> >
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> > >
> > > stopping ...
> > >
> > > job aborted:
> > > [ranks] message
> > >
> > > [0] application aborted
> > > aborting MPI_COMM_WORLD (comm=0x44000000), error 1, comm rank 0
> > > -------------- next part --------------
> > > An HTML attachment was scrubbed...
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> > >
> >
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> > > >
> > >
> > > ------------------------------
> > >
> > > Subject: Digest Footer
> > >
> > > _______________________________________________
> > >
> > > The Quantum ESPRESSO community stands by the Ukrainian
> > > people and expresses its concerns about the devastating
> > > effects that the Russian military offensive has on their
> > > country and on the free and peaceful scientific, cultural,
> > > and economic cooperation amongst peoples.
> > > _______________________________________________
> > > Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> > > users mailing list users at lists.quantum-espresso.org
> > > https://lists.quantum-espresso.org/mailman/listinfo/users
> > >
> > > ------------------------------
> > >
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> > > **************************************
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> > >
> >
> > ------------------------------
> >
> > Subject: Digest Footer
> >
> > _______________________________________________
> >
> > The Quantum ESPRESSO community stands by the Ukrainian
> > people and expresses its concerns about the devastating
> > effects that the Russian military offensive has on their
> > country and on the free and peaceful scientific, cultural,
> > and economic cooperation amongst peoples.
> > _______________________________________________
> > Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> > users mailing list users at lists.quantum-espresso.org
> > https://lists.quantum-espresso.org/mailman/listinfo/users
> >
> > ------------------------------
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> > **************************************
> >
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> >
>
> ------------------------------
>
> Message: 2
> Date: Fri, 22 Apr 2022 16:39:57 -0400
> From: Jie Peng <pengjiesjtu at gmail.com>
> To: users at lists.quantum-espresso.org
> Subject: [QE-users] Negative phonon frequency at qpoints away from
> Gamma
> Message-ID: <FCC51017-FF4B-44EA-9E3C-42981F94B07A at gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear all:
>
> 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.
>
> 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:
> &control
> calculation='scf',
> restart_mode='from_scratch',
> pseudo_dir = '/home/peng276/pseudopotential',
> prefix='Uranium',
> outdir='.',
> forc_conv_thr =1E-5
> etot_conv_thr = 1E-6
> tstress=.true.
> tprnfor=.true.
> nstep=100
> !verbosity="high"
> /
> &system
> ibrav = 0,
> celldm(1) = 5.4051
> nat = 2,
> ntyp = 1,
> ecutwfc = 100,
> occupations='smearing',
> degauss=0.005
> /
> &electrons
> conv_thr = 1.0e-8
> electron_maxstep = 100,
> !mixing_beta=0.3
> diagonalization='cg'
> /
> &ions
> ion_dynamics = 'bfgs'
> /
> &cell
> cell_dynamics='bfgs',
> press=0.0,
> /
> ATOMIC_SPECIES
> U 238.029 U.pbe-spfn-rrkjus_psl.1.0.0.UPF
>
> CELL_PARAMETERS (alat)
> 0.490195165 -1.021315393 0.000000000
> 0.490195165 1.021315393 0.000000000
> 0.000000000 0.000000000 1.711961721
>
> ATOMIC_POSITIONS (crystal)
> U 0.9017856414 0.0982143586 0.2500000000
> U 0.0982143586 0.9017856414 0.7500000000
>
> K_POINTS {automatic}
> 12 12 12 0 0 0
>
> Then I start a phonon calculation on a qpoint mesh 4*4*4. The input ph.in
> is copied below:
> phonons of alpha Uranium
> &inputph
> prefix = 'Uranium',
> amass(1) = 238.029,
> outdir = './',
> fildvscf='Udv',
> fildyn = 'Uranium.dyn',
> ldisp=.true.
> nq1=4,
> nq2=4,
> nq3=4,
> /
>
> 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:
> Diagonalizing the dynamical matrix
>
> q = ( 0.500000000 0.000000000 0.000000000 )
>
> **************************************************************************
> freq ( 1) = -0.939207 [THz] = -31.328581 [cm-1]
> freq ( 2) = 1.029847 [THz] = 34.352008 [cm-1]
> freq ( 3) = 2.289485 [THz] = 76.368998 [cm-1]
> freq ( 4) = 2.490969 [THz] = 83.089795 [cm-1]
> freq ( 5) = 2.862652 [THz] = 95.487797 [cm-1]
> freq ( 6) = 3.345818 [THz] = 111.604479 [cm-1]
>
> **************************************************************************.
> The parameters I tried to tune include:
> In SCF calculations:
> 1) varying Ecutwfc from 80 Ry to 140 Ry
> 2) varying kpoint grid from 8*8*8 to 16*16*16.
> 3) varying conv_thr from 1e-6 to 1e-10
> 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)
> In Ph.x calculations:
> 1) varying tr2_ph from 1e-12 to 1e-14
> 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)
>
> 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:
> 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.
> Forces acting on atoms (cartesian axes, Ry/au):
>
> atom 1 type 1 force = 0.00000000 0.00001190 0.00000000
> atom 2 type 1 force = -0.00000000 -0.00001190 0.00000000
>
> Total force = 0.000017 Total SCF correction = 0.000003
> SCF correction compared to forces is large: reduce conv_thr to get
> better values
>
>
> Computing stress (Cartesian axis) and pressure
>
> total stress (Ry/bohr**3) (kbar) P=
> 0.05
> 0.00000066 0.00000000 0.00000000 0.10 0.00
> 0.00
> 0.00000000 -0.00000037 0.00000000 0.00 -0.05
> 0.00
> 0.00000000 0.00000000 0.00000077 0.00 0.00
> 0.11
>
> 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?
>
> 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
> 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.
>
> 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.
>
>
> 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.
>
> Thank you very much!
>
> Best
> Jie
>
>
>
> ????????????????????????????????????????????????
> Jie Peng, Postdoctoral research fellow
> School of Materials Engineering, Purdue University, West Lafayette, Indiana
> Email: pengjiesjtu at gmail.com <mailto:pengjiesjtu at gmail.com>
> Cell: (240)-495-9445
>
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> ------------------------------
>
> Message: 3
> Date: 23 Apr 2022 12:02:20 +0300
> From: mkondrin at hppi.troitsk.ru
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] Negative phonon frequency at qpoints away from
> Gamma
> Message-ID: <Prayer.1.3.5.2204231202200.32067 at post.hppi.troitsk.ru>
> Content-Type: text/plain; format=flowed; charset=ISO-8859-1
>
> Dear Dr. Jie Peng,
>
> Recently I have encountered the similar problem but for pure hypothetical
> structure which I also do not know how to resolve.
>
> Still just as a suggestions I believe that in you case your option 3) is
> the most probable. Pay attention that the experimentally observed
> structure
> of alpha uranium was investigated at room temperature but your calculation
> was performed at zero temperature. Is not it possible that some kind of
> displacive phase transition take place in between? So, alpha-uranium is
> just a high symmetry disordered phase (aristotype) which at low
> temperature
> would transform into lower symmetry more energetically favourable phase.
>
> This hypothesis can be checked if you apply cryatl distortions
> corresponding to phonone X-mode to positions of atoms in the unit cell (it
> will result in its doubling) and try to relax it. Would not it lead to
> lowering of energy per atom in comparison to initial (smaller) structure?
>
> Sincerely yours,
> M. V. Kondrin
>
> On Apr 23 2022, Jie Peng wrote:
>
> >Dear all:
> >
> > 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.
> >
> > 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: &control
> > calculation='scf',
> > restart_mode='from_scratch',
> > pseudo_dir = '/home/peng276/pseudopotential',
> > prefix='Uranium',
> > outdir='.',
> > forc_conv_thr =1E-5
> > etot_conv_thr = 1E-6
> > tstress=.true.
> > tprnfor=.true.
> > nstep=100
> > !verbosity="high"
> > /
> > &system
> > ibrav = 0,
> > celldm(1) = 5.4051
> > nat = 2,
> > ntyp = 1,
> > ecutwfc = 100,
> > occupations='smearing',
> > degauss=0.005
> > /
> > &electrons
> > conv_thr = 1.0e-8
> > electron_maxstep = 100,
> > !mixing_beta=0.3
> > diagonalization='cg'
> > /
> > &ions
> > ion_dynamics = 'bfgs'
> > /
> > &cell
> > cell_dynamics='bfgs',
> > press=0.0,
> >/
> >ATOMIC_SPECIES
> > U 238.029 U.pbe-spfn-rrkjus_psl.1.0.0.UPF
> >
> >CELL_PARAMETERS (alat)
> > 0.490195165 -1.021315393 0.000000000
> > 0.490195165 1.021315393 0.000000000
> > 0.000000000 0.000000000 1.711961721
> >
> >ATOMIC_POSITIONS (crystal)
> >U 0.9017856414 0.0982143586 0.2500000000
> >U 0.0982143586 0.9017856414 0.7500000000
> >
> >K_POINTS {automatic}
> > 12 12 12 0 0 0
> >
> > Then I start a phonon calculation on a qpoint mesh 4*4*4. The input
> ph.in
> > is copied below: phonons of alpha Uranium &inputph prefix = 'Uranium',
> > amass(1) = 238.029, outdir = './', fildvscf='Udv', fildyn =
> > 'Uranium.dyn', ldisp=.true. nq1=4, nq2=4, nq3=4, /
> >
> > 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:
> > Diagonalizing the dynamical matrix
> >
> > q = ( 0.500000000 0.000000000 0.000000000 )
> >
> >
> **************************************************************************
> > freq ( 1) = -0.939207 [THz] = -31.328581 [cm-1]
> > freq ( 2) = 1.029847 [THz] = 34.352008 [cm-1]
> > freq ( 3) = 2.289485 [THz] = 76.368998 [cm-1]
> > freq ( 4) = 2.490969 [THz] = 83.089795 [cm-1]
> > freq ( 5) = 2.862652 [THz] = 95.487797 [cm-1]
> > freq ( 6) = 3.345818 [THz] = 111.604479 [cm-1]
> >
> **************************************************************************.
> > The parameters I tried to tune include: In SCF calculations: 1) varying
> > Ecutwfc from 80 Ry to 140 Ry 2) varying kpoint grid from 8*8*8 to
> > 16*16*16. 3) varying conv_thr from 1e-6 to 1e-10 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) In Ph.x
> > calculations: 1) varying tr2_ph from 1e-12 to 1e-14 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)
> >
> > 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: 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.
> > Forces acting on atoms (cartesian axes, Ry/au):
> >
> > atom 1 type 1 force = 0.00000000 0.00001190
> 0.00000000
> > atom 2 type 1 force = -0.00000000 -0.00001190
> 0.00000000
> >
> > Total force = 0.000017 Total SCF correction = 0.000003
> > SCF correction compared to forces is large: reduce conv_thr to get
> > better values
> >
> >
> > Computing stress (Cartesian axis) and pressure
> >
> > total stress (Ry/bohr**3) (kbar) P= 0.05
> > 0.00000066 0.00000000 0.00000000 0.10 0.00 0.00
> > 0.00000000 -0.00000037 0.00000000 0.00 -0.05 0.00
> > 0.00000000 0.00000000 0.00000077 0.00 0.00 0.11
> >
> > 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?
> >
> > 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 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.
> >
> > 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.
> >
> >
> > 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.
> >
> >Thank you very much!
> >
> >Best
> >Jie
> >
> >
> >
> >------------------------------------------------
> >Jie Peng, Postdoctoral research fellow
> >School of Materials Engineering, Purdue University, West Lafayette,
> Indiana
> >Email: pengjiesjtu at gmail.com <mailto:pengjiesjtu at gmail.com>
> >Cell: (240)-495-9445
> >
> >
>
>
> ------------------------------
>
> Message: 4
> Date: Sat, 23 Apr 2022 14:52:58 +0530
> From: saramoh at tezu.ernet.in
> To: users at lists.quantum-espresso.org
> Subject: [QE-users] Calaculation of Chern Number (Z2 invariant) from
> bands.x calculation ?
> Message-ID:
> <c746587bec945eedc9e9c9df89b7b08b.squirrel at webmail.tezu.ernet.in>
> Content-Type: text/plain;charset=utf-8
>
> Respected Sir,
>
> With due respect, i would like to ask whether it is possible to evaluate
> chern number (Z2 invariant) from bands.x output file ?
>
> Looking forward to your kind response.
>
>
> Warm regards
>
> Saransha Mohanty
> Tezpur University
> India
>
>
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