[QE-users] QE+Wannier90
TERSOO ATSUE
tatsue1203 at stu.ui.edu.ng
Sun Sep 22 17:41:31 CEST 2019
Your pw2wan.in file should have the same outdir as that of scf and nscf
calculations. i.e. './' instead of './scf/'
Atsue Tersoo
PhD student, Department of Physics, University of Ibadan, Nigeria.
On Sun, Sep 22, 2019, 4:12 PM zhy <zhy09 at mails.jlu.edu.cn> wrote:
> Dear all,
> I'm trying to calculate the on-site energy and hopping integral with
> QE+wannier90 codes. I follow the example in PP/WAN90 folder. I can
> successfully obtain the results of scf/nscf. But When I ran pw2wannier.x ,
> I have the following error message:
>
> Error in routine pw_readfile (1):
> error opening xml data file
>
> I don't know how to deal with this problem ,here are my input files:
> SCF
> &control
> calculation = 'scf',
> prefix='FonC'
> restart_mode = 'from_scratch'
> pseudo_dir = './',
> outdir = './',
> /
> &system
> ibrav=0,
> nat = 32,
> ntyp = 3,
> ecutwfc = 60
> /
> &electrons
> diagonalization = 'david'
> mixing_mode = 'plain'
> mixing_beta = 0.7
> conv_thr = 1.0d-14
> /
> ATOMIC_SPECIES
> C 12.001 C.pbe-n-kjpaw_psl.1.0.0.UPF
> H 1.008 H.pbe-kjpaw_psl.1.0.0.UPF
> F 18.998 F.pbe-n-kjpaw_psl.1.0.0.UPF
> CELL_PARAMETERS (angstrom)
> 48.000000000 0.000000000 0.000000000
> 0.000000000 20.000000000 0.000000000
> 0.000000000 0.000000000 4.293155000
> ATOMIC_POSITIONS (angstrom)
> C 16.632525610 9.569503948 2.927891272
> C 16.545259875 9.629176757 1.470576513
> C 17.850691078 9.585423811 0.754490962
> C 17.827635231 9.570337507 3.615716314
> C 19.080218182 9.576439365 2.891004118
> C 19.062192466 9.584694603 1.456081864
> C 20.305559560 9.582090847 0.735285100
> C 20.298541126 9.582092110 3.593817815
> C 21.539490394 9.583742823 2.873080392
> C 21.532237250 9.581402390 1.442075124
> C 22.769711337 9.581834464 0.721157484
> C 22.765824718 9.583198123 3.582568309
> C 24.002537847 9.582700549 2.862585777
> C 23.997462153 9.582700549 1.430569373
> C 25.234175282 9.583198123 0.710586841
> C 25.230288663 9.581834464 3.571997666
> C 26.467762750 9.581402390 2.851080026
> C 26.460509606 9.583742823 1.420074758
> C 27.701458874 9.582092110 0.699337335
> C 27.694440440 9.582090847 3.557870050
> C 28.937807534 9.584694603 2.837073286
> C 28.919781818 9.576439365 1.402151032
> C 30.172364768 9.570337507 0.677438836
> C 30.149308922 9.585423811 3.538664188
> C 31.454740125 9.629176757 2.822578637
> C 31.367474391 9.569503948 1.365263878
> H 15.683581257 9.629398010 3.455819108
> H 15.845674242 8.871191822 1.073707384
> H 32.154325758 8.871191822 3.219447766
> H 32.316418743 9.629398010 0.837336042
> F 32.129822432 10.893202999 3.147752934
> F 15.870177298 10.893202999 1.145402526
> K_POINTS AUTOMATIC
> 1 1 11 0 0 0
>
> NSCF
> &CONTROL
> prefix = 'FonC'
> calculation = 'nscf'
> pseudo_dir = './'
> outdir = './'
> /
> &SYSTEM
> ibrav = 0
> ntyp = 3
> nat = 32
> ecutwfc = 80
> /
> &ELECTRONS
> conv_thr = 1.0d-10
> /
> ATOMIC_SPECIES
> C 12.001 C.pbe-n-kjpaw_psl.1.0.0.UPF
> H 1.008 H.pbe-kjpaw_psl.1.0.0.UPF
> F 18.998 F.pbe-n-kjpaw_psl.1.0.0.UPF
> CELL_PARAMETERS (angstrom)
> 48.000000000 0.000000000 0.000000000
> 0.000000000 20.000000000 0.000000000
> 0.000000000 0.000000000 4.293155000
> ATOMIC_POSITIONS (angstrom)
> C 16.632525610 9.569503948 2.927891272
> C 16.545259875 9.629176757 1.470576513
> C 17.850691078 9.585423811 0.754490962
> C 17.827635231 9.570337507 3.615716314
> C 19.080218182 9.576439365 2.891004118
> C 19.062192466 9.584694603 1.456081864
> C 20.305559560 9.582090847 0.735285100
> C 20.298541126 9.582092110 3.593817815
> C 21.539490394 9.583742823 2.873080392
> C 21.532237250 9.581402390 1.442075124
> C 22.769711337 9.581834464 0.721157484
> C 22.765824718 9.583198123 3.582568309
> C 24.002537847 9.582700549 2.862585777
> C 23.997462153 9.582700549 1.430569373
> C 25.234175282 9.583198123 0.710586841
> C 25.230288663 9.581834464 3.571997666
> C 26.467762750 9.581402390 2.851080026
> C 26.460509606 9.583742823 1.420074758
> C 27.701458874 9.582092110 0.699337335
> C 27.694440440 9.582090847 3.557870050
> C 28.937807534 9.584694603 2.837073286
> C 28.919781818 9.576439365 1.402151032
> C 30.172364768 9.570337507 0.677438836
> C 30.149308922 9.585423811 3.538664188
> C 31.454740125 9.629176757 2.822578637
> C 31.367474391 9.569503948 1.365263878
> H 15.683581257 9.629398010 3.455819108
> H 15.845674242 8.871191822 1.073707384
> H 32.154325758 8.871191822 3.219447766
> H 32.316418743 9.629398010 0.837336042
> F 32.129822432 10.893202999 3.147752934
> F 15.870177298 10.893202999 1.145402526
> K_POINTS {crystal_b}
> 50
> 0.0000 0.0000 0.0000 0.0200
> 0.0000 0.0000 0.0200 0.0200
> 0.0000 0.0000 0.0400 0.0200
> 0.0000 0.0000 0.0600 0.0200
> 0.0000 0.0000 0.0800 0.0200
> 0.0000 0.0000 0.1000 0.0200
> 0.0000 0.0000 0.1200 0.0200
> 0.0000 0.0000 0.1400 0.0200
> 0.0000 0.0000 0.1600 0.0200
> 0.0000 0.0000 0.1800 0.0200
> 0.0000 0.0000 0.2000 0.0200
> 0.0000 0.0000 0.2200 0.0200
> 0.0000 0.0000 0.2400 0.0200
> 0.0000 0.0000 0.2600 0.0200
> 0.0000 0.0000 0.2800 0.0200
> 0.0000 0.0000 0.3000 0.0200
> 0.0000 0.0000 0.3200 0.0200
> 0.0000 0.0000 0.3400 0.0200
> 0.0000 0.0000 0.3600 0.0200
> 0.0000 0.0000 0.3800 0.0200
> 0.0000 0.0000 0.4000 0.0200
> 0.0000 0.0000 0.4200 0.0200
> 0.0000 0.0000 0.4400 0.0200
> 0.0000 0.0000 0.4600 0.0200
> 0.0000 0.0000 0.4800 0.0200
> 0.0000 0.0000 0.5000 0.0200
> 0.0000 0.0000 0.5200 0.0200
> 0.0000 0.0000 0.5400 0.0200
> 0.0000 0.0000 0.5600 0.0200
> 0.0000 0.0000 0.5800 0.0200
> 0.0000 0.0000 0.6000 0.0200
> 0.0000 0.0000 0.6200 0.0200
> 0.0000 0.0000 0.6400 0.0200
> 0.0000 0.0000 0.6600 0.0200
> 0.0000 0.0000 0.6800 0.0200
> 0.0000 0.0000 0.7000 0.0200
> 0.0000 0.0000 0.7200 0.0200
> 0.0000 0.0000 0.7400 0.0200
> 0.0000 0.0000 0.7600 0.0200
> 0.0000 0.0000 0.7800 0.0200
> 0.0000 0.0000 0.8000 0.0200
> 0.0000 0.0000 0.8200 0.0200
> 0.0000 0.0000 0.8400 0.0200
> 0.0000 0.0000 0.8600 0.0200
> 0.0000 0.0000 0.8800 0.0200
> 0.0000 0.0000 0.9000 0.0200
> 0.0000 0.0000 0.9200 0.0200
> 0.0000 0.0000 0.9400 0.0200
> 0.0000 0.0000 0.9600 0.0200
> 0.0000 0.0000 0.9800 0.0200
>
> PW2WAN.in
> &inputpp
> outdir = './scf/'
> prefix = 'FonC'
> seedname = 'FonC.sa'
> spin_component = 'none'
> write_mmn = .true.
> write_amn = .true.
> write_unk = .false.
> wan_mode = 'standalone'
> /
>
>
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