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 <[email protected]> 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' > / > > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
