[Pw_forum] error of Gipaw calculation for ethonal

[Yong Xue]

Dear All
I am a new user for qe. Since my case study will only take a look at into O
elment while it contains other element which don't have a gipaw pseudo in
QE. Then I tried to start the calculation for ethonal with by using
C.pbe-n-kjpaw_psl.0.1.upf, H.pbe-kjpaw.upf and O.pbe-van_gipaw.upf.
However, my gipaw calculation stopped at :

negative rho (up, down): 0.369E-01 0.000E+00. Also a error were seen in the
log file.



Here is my input for gipaw:

&inputgipaw

 job = 'nmr'

 prefix='ethanol'

 tmp_dir = './scratch/'

 q_gipaw = 0.01

 spline_ps = .true.

 use_nmr_macroscopic_shape = .true.

/




Here is the optupt:

Program GIPAW v.4.3 starts on 8May2013 at 23: 0:39

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);

URL http://www.quantum-espresso.org",

in publications or presentations arising from this work. More details at

http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO

Parallel version (MPI), running on 1 processors

Info: using nr1, nr2, nr3 values from input

Info: using nr1s, nr2s, nr3s values from input

file C.pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s) 2P renormalized

WARNING: atomic wfc # 2 for atom type 3 has zero norm

WARNING: atomic wfc # 4 for atom type 3 has zero norm

WARNING: atomic wfc # 5 for atom type 3 has zero norm

 Stick Mesh

----------

nst = 641, nstw = 193, nsts = 641

n.st n.stw n.sts n.g n.gw n.gs

min 641 193 641 12053 2103 12053

max 641 193 641 12053 2103 12053

641 193 641 12053 2103 12053

 Check: negative/imaginary core charge= -0.000201 0.000000

negative rho (up, down): 0.369E-01 0.000E+00

Here is the error in the log file:

forrtl: severe (43): file name specification error, unit 14, file "Unknown"

Image PC Routine Line Source

gipaw.x 00000000008E724A Unknown Unknown Unknown

gipaw.x 00000000008E5D46 Unknown Unknown Unknown

gipaw.x 0000000000899FA0 Unknown Unknown Unknown

gipaw.x 000000000083588E Unknown Unknown Unknown

gipaw.x 0000000000834DCF Unknown Unknown Unknown

gipaw.x 0000000000848BBD Unknown Unknown Unknown

gipaw.x 000000000043FDB6 paw_gipaw_mp_read 174 paw_gipaw.f90

gipaw.x 0000000000433CFF gipaw_module_mp_g 410 gipaw_module.f90

gipaw.x 000000000043FB2C MAIN__ 67 gipaw_main.f90

gipaw.x 000000000043203C Unknown Unknown Unknown

libc.so.6 000000364001D994 Unknown Unknown Unknown

gipaw.x 0000000000431F39 Unknown Unknown Unknown

Here is my input for scf

&CONTROL

calculation = 'scf'

restart_mode = 'from_scratch'

prefix = 'ethanol'

tstress = .true.

tprnfor = .true.

pseudo_dir = './'

outdir = './scratch/'

/

&SYSTEM

ibrav = 1,

celldm(1) = 10.D0

nat = 9,

ntyp = 3,

ecutwfc = 20.0D0

nosym = .true.

occupations = 'smearing'

degauss = 0.005D0

/

&ELECTRONS

conv_thr = 1.D-8

mixing_beta = 0.5D0

/

ATOMIC_SPECIES

H 1.00000 H.pbe-kjpaw.UPF

C 12.00000 C.pbe-n-kjpaw_psl.0.1.UPF

O 16.00000 O.pbe-van_gipaw.UPF

ATOMIC_POSITIONS angstrom

H 3.980599 4.178342 3.295079

H 5.033394 3.43043 4.504759

H 5.71907 4.552257 3.315353

H 3.720235 5.329505 5.509909

H 4.412171 6.433572 4.317001

H 5.911611 5.032284 6.242202

C 4.84694 4.350631 3.941136

C 4.603025 5.518738 4.882532

O 5.746254 5.812705 5.6871

K_POINTS automatic

1 1 1 1 1 1

Thanks





-- 
Ms. Xue  Yong(雍雪)
Department of Physics and Engineering Physics
University of Saskatchewan
116 Science Place
Saskatoon, SK S7N 5E2
Canada
Tel: +1 306 261 2369



-- 
Ms. Xue  Yong(雍雪)
Department of Physics and Engineering Physics
University of Saskatchewan
116 Science Place
Saskatoon, SK S7N 5E2
Canada
Tel: +1 306 261 2369
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