<meta http-equiv="Content-Type" content="text/html; charset=GB18030"><div> <br>Dear All,</div><div><br></div><div>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:</div><div><br></div><div>% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> task # 28<br> from set_dft_from_name : error # 1<br> NO SHORTNAME: unrecognized dft<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br> task # 2 from set_dft_from_name : error # 1<br> NO SHORTNAME: unrecognized dft<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br>The input files are shown below. Please give me some idea to remove this error.</div><div><br></div><div>phonons at Gamma<br> &inputph<br> tr2_ph=1.0d-14,<br> prefix='1',<br> epsil=.true.,<br> alpha_mix(1)=0.15,<br> amass(1)=15.999,<br> amass(2)=1.0079,<br> amass(3)=106.40,<br> outdir='./',<br> fildyn='1.dynG',<br> /<br>0.0 0.0 0.0<br><br></div><div><br></div><div><br></div><div> &CONTROL<br> calculation = 'scf' ,<br> restart_mode = 'from_scratch' ,<br> outdir = './' ,<br> pseudo_dir = '/home/yons/pseudo/PAW' ,<br> prefix = '1' ,<br> tstress = .true. ,<br> tprnfor = .true. ,<br> /<br> &SYSTEM<br> ibrav = 4,<br> celldm(1) = 15.947783067,<br> celldm(3) = 3.14,<br> nat = 39,<br> ntyp = 3,<br> ecutwfc = 49 ,<br> ecutrho = 451 ,<br> input_dft = 'sla+pw+b88x+vdw1' ,<br> occupations = 'smearing' ,<br> degauss = 0.02D0 ,<br> smearing = 'methfessel-paxton' ,<br>/<br> &ELECTRONS<br> electron_maxstep = 299,<br> mixing_beta = 0.2D0 ,<br> diagonalization = 'david' ,<br> /<br>ATOMIC_SPECIES<br> O 15.999 O.pbe-n-kjpaw_psl.0.1.UPF <br> H 1.0079 H.pbe-kjpaw_psl.0.1.UPF <br> Pd 106.40 Pd.pbe-n-kjpaw_psl.1.0.0.UPF<br>ATOMIC_POSITIONS angstrom <br>H 0.7803326377 5.6448950042 9.4887927971<br>H 0.7788937776 4.0997182484 9.4889920366<br>O 0.1957076109 4.8728272753 9.3741016082<br>Pd -0.0034296573 0.0014144093 6.9143506120<br>Pd -2.8256458696 4.8739852104 6.9027155588<br>Pd 5.6289800763 0.0088663748 6.9004038971<br>Pd 2.8204122746 4.8732614000 6.8978338006<br>Pd -1.4123068696 2.4279575024 6.9025440801<br>Pd 4.2166521253 2.4365595000 6.9107612093<br>Pd 1.4089095751 2.4286380383 6.8999484912<br>Pd 2.8054567910 0.0096247961 6.9024268102<br>Pd -0.0095804764 4.8741055042 6.9360334133<br>Pd 0.0000000000 3.2482683480 4.5937451520 0 0 0<br>Pd 5.6261658150 3.2482683480 4.5937451520 0 0 0<br>Pd 1.4065414540 0.8120670870 4.5937451520 0 0 0<br>Pd -1.4065414540 5.6844696090 4.5937451520 0 0 0<br>Pd 7.0327072690 0.8120670870 4.5937451520 0 0 0<br>Pd 4.2196243610 5.6844696090 4.5937451520 0 0 0<br>Pd 4.2196243610 0.8120670870 4.5937451520 0 0 0<br>Pd 1.4065414540 5.6844696090 4.5937451520 0 0 0<br>Pd 2.8130829080 3.2482683480 4.5937451520 0 0 0<br>Pd 2.8130829080 1.6241341740 2.2968725760 0 0 0<br>Pd 0.0000000000 6.4965366960 2.2968725760 0 0 0<br>Pd 1.4065414540 4.0603354350 2.2968725760 0 0 0<br>Pd -1.4065414540 4.0603354350 2.2968725760 0 0 0<br>Pd 4.2196243610 4.0603354350 2.2968725760 0 0 0<br>Pd 0.0000000000 1.6241341740 2.2968725760 0 0 0<br>Pd -2.8130829080 6.4965366960 2.2968725760 0 0 0<br>Pd 5.6261658150 1.6241341740 2.2968725760 0 0 0<br>Pd 2.8130829080 6.4965366960 2.2968725760 0 0 0<br>Pd 0.0000000000 0.0000000000 0.0000000000 0 0 0<br>Pd -2.8130829080 4.8724025220 0.0000000000 0 0 0<br>Pd 5.6261658150 0.0000000000 0.0000000000 0 0 0<br>Pd 2.8130829080 4.8724025220 0.0000000000 0 0 0<br>Pd -1.4065414540 2.4362012610 0.0000000000 0 0 0<br>Pd 4.2196243610 2.4362012610 0.0000000000 0 0 0<br>Pd 1.4065414540 2.4362012610 0.0000000000 0 0 0<br>Pd 2.8130829080 0.0000000000 0.0000000000 0 0 0<br>Pd 0.0000000000 4.8724025220 0.0000000000 0 0 0<br>K_POINTS automatic <br> 4 4 1 0 0 0 <br><br></div><br><div><div style="font-size:14px;font-family:Verdana;color:#000;"><div><i><font size="2" face="Times New Roman" color="#0000ff"><b>Dr. Jibiao Li, </b></font></i></div><div><i><font size="2" face="Times New Roman" color="#0000ff"><b>Department of Material Science and Engineering</b></font></i></div><div><i><font size="2" face="Times New Roman" color="#0000ff"><b>Yangtze Normal University</b></font></i></div><div><i><font face="Times New Roman"><font size="2"><font color="#0000ff"><b><span style="text-align: left; text-transform: none; line-height: 21px; text-indent: 0px; letter-spacing: normal; font-variant: normal; text-decoration: none; word-spacing: 0px; display: inline !important; white-space: normal; orphans: 2; float: none; -webkit-text-stroke-width: 0px; background-color: transparent;">Juxian Dadao 16#,</span> Fuling, Chongqing, China</b></font></font></font></i></div><div><i><font size="2" face="Times New Roman" color="#0000ff"><b>Email: jibiaoli@yznu.edu.cn, jibiaoli@foxmail.com, jibiao.li@hotmail.com</b></font></i></div>
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