[QE-users] QE+Wannier90

zhy Sun, 22 Sep 2019 08:12:59 -0700

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}

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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[QE-users] QE+Wannier90

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