Dear All,
I try to calculate phonon at gamma with input_dft='sla+pw+b88x+vdw1'. The scf
calculation goes smoothly, but an error appeared in the phonon calculation.
Below is the error message:
% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
task # 28
from set_dft_from_name : error
# 1
NO SHORTNAME: unrecognized dft
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
task #
2 from set_dft_from_name : error
# 1
NO SHORTNAME: unrecognized dft
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
The input files are shown below. Please give me some idea to remove this error.
phonons at Gamma
&inputph
tr2_ph=1.0d-14,
prefix='1',
epsil=.true.,
alpha_mix(1)=0.15,
amass(1)=15.999,
amass(2)=1.0079,
amass(3)=106.40,
outdir='./',
fildyn='1.dynG',
/
0.0 0.0 0.0
&CONTROL
calculation = 'scf' ,
restart_mode = 'from_scratch' ,
outdir = './' ,
pseudo_dir = '/home/yons/pseudo/PAW' ,
prefix = '1' ,
tstress = .true. ,
tprnfor = .true. ,
/
&SYSTEM
ibrav = 4,
celldm(1) = 15.947783067,
celldm(3) = 3.14,
nat = 39,
ntyp = 3,
ecutwfc = 49 ,
ecutrho = 451 ,
input_dft = 'sla+pw+b88x+vdw1' ,
occupations = 'smearing' ,
degauss = 0.02D0 ,
smearing = 'methfessel-paxton' ,
/
&ELECTRONS
electron_maxstep = 299,
mixing_beta = 0.2D0 ,
diagonalization = 'david' ,
/
ATOMIC_SPECIES
O 15.999 O.pbe-n-kjpaw_psl.0.1.UPF
H 1.0079 H.pbe-kjpaw_psl.0.1.UPF
Pd 106.40 Pd.pbe-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS angstrom
H
0.7803326377
5.6448950042 9.4887927971
H
0.7788937776
4.0997182484 9.4889920366
O
0.1957076109
4.8728272753 9.3741016082
Pd
-0.0034296573
0.0014144093 6.9143506120
Pd
-2.8256458696
4.8739852104 6.9027155588
Pd
5.6289800763
0.0088663748 6.9004038971
Pd
2.8204122746
4.8732614000 6.8978338006
Pd
-1.4123068696
2.4279575024 6.9025440801
Pd
4.2166521253
2.4365595000 6.9107612093
Pd
1.4089095751
2.4286380383 6.8999484912
Pd
2.8054567910
0.0096247961 6.9024268102
Pd
-0.0095804764
4.8741055042 6.9360334133
Pd
0.0000000000
3.2482683480
4.5937451520 0 0 0
Pd
5.6261658150
3.2482683480
4.5937451520 0 0 0
Pd
1.4065414540
0.8120670870
4.5937451520 0 0 0
Pd
-1.4065414540
5.6844696090
4.5937451520 0 0 0
Pd
7.0327072690
0.8120670870
4.5937451520 0 0 0
Pd
4.2196243610
5.6844696090
4.5937451520 0 0 0
Pd
4.2196243610
0.8120670870
4.5937451520 0 0 0
Pd
1.4065414540
5.6844696090
4.5937451520 0 0 0
Pd
2.8130829080
3.2482683480
4.5937451520 0 0 0
Pd
2.8130829080
1.6241341740
2.2968725760 0 0 0
Pd
0.0000000000
6.4965366960
2.2968725760 0 0 0
Pd
1.4065414540
4.0603354350
2.2968725760 0 0 0
Pd
-1.4065414540
4.0603354350
2.2968725760 0 0 0
Pd
4.2196243610
4.0603354350
2.2968725760 0 0 0
Pd
0.0000000000
1.6241341740
2.2968725760 0 0 0
Pd
-2.8130829080
6.4965366960
2.2968725760 0 0 0
Pd
5.6261658150
1.6241341740
2.2968725760 0 0 0
Pd
2.8130829080
6.4965366960
2.2968725760 0 0 0
Pd
0.0000000000
0.0000000000
0.0000000000 0 0 0
Pd
-2.8130829080
4.8724025220
0.0000000000 0 0 0
Pd
5.6261658150
0.0000000000
0.0000000000 0 0 0
Pd
2.8130829080
4.8724025220
0.0000000000 0 0 0
Pd
-1.4065414540
2.4362012610
0.0000000000 0 0 0
Pd
4.2196243610
2.4362012610
0.0000000000 0 0 0
Pd
1.4065414540
2.4362012610
0.0000000000 0 0 0
Pd
2.8130829080
0.0000000000
0.0000000000 0 0 0
Pd
0.0000000000
4.8724025220
0.0000000000 0 0 0
K_POINTS automatic
4 4 1 0 0 0
Dr. Jibiao Li,
Department of Material Science and Engineering
Yangtze Normal University
Juxian Dadao 16#, Fuling, Chongqing, China
Email: jibia...@yznu.edu.cn, jibia...@foxmail.com, jibiao...@hotmail.com
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