Re: [QE-users] QE+Wannier90

zhy Sun, 22 Sep 2019 18:33:46 -0700

Thank your for your attention. I revised my pw2wan file as follows:

PW2WAN.in

&inputpp

outdir = './'

prefix = 'FonC'

seedname = 'FonC.sa'

spin_component = 'none'

write_mmn = .true.

write_amn = .true.

write_unk = .false.

wan_mode = 'standalone'

but the problem still happened

Error in routine pw_readfile (1):

error opening xml data file

----- 回复邮件 -----

发信人:TERSOO ATSUE <[email protected]>

收信人:"zhy" <[email protected]>,"Quantum ESPRESSO users Forum" <[email protected]>

时间:2019年09月22日 23时41分31秒

主题:Re: [QE-users] QE+Wannier90

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

Re: [QE-users] QE+Wannier90

Reply via email to