<html><head></head><body><div style="color:#000; background-color:#fff; font-family:verdana, helvetica, sans-serif;font-size:13px"><div id="yui_3_16_0_1_1490656294382_4367">Dear all,</div><div id="yui_3_16_0_1_1490656294382_4368"><br id="yui_3_16_0_1_1490656294382_4369"></div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4370">I would appreciate if any one can help bail me out of this unknown error I encounter while running phonon calculation.</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4371"><br id="yui_3_16_0_1_1490656294382_4372"></div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4373">Input files:</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4374"><br id="yui_3_16_0_1_1490656294382_4375"></div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4376">SCF RUN</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4377"><br id="yui_3_16_0_1_1490656294382_4378"></div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4379">&control</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4380"> calculation = 'scf' ,</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4381"> title = 'striz'</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4382"> prefix='scftriazs',</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4383"> restart_mode = 'from_scratch' ,</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4384"> pseudo_dir ='./',</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4385"> outdir='./',</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4386"> tstress = .true. ,</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4387"> tprnfor = .true. ,</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4388"> verbosity = 'high', </div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4389"> /</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4390"> &system </div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4391"> ibrav=4, celldm(1)= 13.480341442, celldm(3)= 2.4 </div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4392"> nat= 12, ntyp= 2,</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4393"> ecutwfc =70.0, tot_charge = 0.00,</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4394"> occupations = 'smearing' ,</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4395"> degauss = 0.0001 ,</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4396"> smearing = 'gauss' ,</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4397"> ecutrho=700.0, </div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4398"> /</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4399"> &ELECTRONS </div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4400"> /</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4401">ATOMIC_SPECIES</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4402"> C 12.0107 C.pbe-high.UPF</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4403"> N 14.0067 N.pbe-hgh.UPF</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4404">ATOMIC_POSITIONS (angstrom)</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4405">*********</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4406">K_POINTS {automatic}</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4407">8 8 1 0 0 0</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4408"><br id="yui_3_16_0_1_1490656294382_4409"></div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4410">PHONON</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4411"><br id="yui_3_16_0_1_1490656294382_4412"></div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4413">phonons of striazine</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4414"> &inputph</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4415"> tr2_ph=1.0d-14,</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4416"> prefix='scftriazs',</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4417"> ldisp=.true.,</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4418"> nq1=3, nq2=3, nq3=1</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4419"> amass(1)=12.011,</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4420"> amass(2)=14.0067,</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4421"> start_irr=0,</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4422"> last_irr=0,</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4423"> outdir='./'</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4424"> fildyn='st.dyn',</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4425"> fildrho='drho',</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4426"> drho_star%open = .true.</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4427"> drho_star%ext = 'drho_rot'</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4428"> /</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4429"><br id="yui_3_16_0_1_1490656294382_4430"></div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4431">OUTPUT Phonon:</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4432"><br id="yui_3_16_0_1_1490656294382_4433"></div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4434">Error message:</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4435"><br id="yui_3_16_0_1_1490656294382_4436"></div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4437">Number of q in the star = 1</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4438"> List of q in the star:</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4439"> 1 0.000000000 0.000000000 0.000000000</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4440"><br id="yui_3_16_0_1_1490656294382_4441"></div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4442"> Diagonalizing the dynamical matrix</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4443"><br id="yui_3_16_0_1_1490656294382_4444"></div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4445"> q = ( 0.000000000 0.000000000 0.000000000 ) </div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4446"><br id="yui_3_16_0_1_1490656294382_4447"></div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4448"> **************************************************************************</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4449"> freq ( 1) = -2.685422 [THz] = -89.576022 [cm-1]</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4450"> freq ( 2) = 2.166375 [THz] = 72.262491 [cm-1]</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4451"> freq ( 3) = 2.262167 [THz] = 75.457765 [cm-1]</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4452"> freq ( 4) = 2.795952 [THz] = 93.262925 [cm-1]</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4453"> freq ( 5) = 2.800915 [THz] = 93.428454 [cm-1]</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4454"> freq ( 6) = 5.367825 [THz] = 179.051357 [cm-1]</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4455"> freq ( 7) = 5.376191 [THz] = 179.330415 [cm-1]</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4456"> freq ( 8) = 7.114105 [THz] = 237.300992 [cm-1]</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4457"> freq ( 9) = 8.749782 [THz] = 291.861295 [cm-1]</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4458"> freq ( 10) = 13.822947 [THz] = 461.083895 [cm-1]</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4459"> freq ( 11) = 13.841348 [THz] = 461.697679 [cm-1]</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4460"> freq ( 12) = 14.514078 [THz] = 484.137536 [cm-1]</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4461"> freq ( 13) = 14.521303 [THz] = 484.378514 [cm-1]</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4462"> freq ( 14) = 20.777060 [THz] = 693.048115 [cm-1]</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4463"> freq ( 15) = 20.813114 [THz] = 694.250756 [cm-1]</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4464"> freq ( 16) = 20.833890 [THz] = 694.943750 [cm-1]</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4465"> freq ( 17) = 24.038110 [THz] = 801.825027 [cm-1]</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4466"> freq ( 18) = 24.044236 [THz] = 802.029396 [cm-1]</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4467"> freq ( 19) = 24.709545 [THz] = 824.221696 [cm-1]</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4468"> freq ( 20) = 25.155077 [THz] = 839.083047 [cm-1]</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4469"> freq ( 21) = 28.512415 [THz] = 951.071795 [cm-1]</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4470"> freq ( 22) = 28.732938 [THz] = 958.427641 [cm-1]</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4471"> freq ( 23) = 28.773861 [THz] = 959.792687 [cm-1]</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4472"> freq ( 24) = 28.847960 [THz] = 962.264381 [cm-1]</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4473"> freq ( 25) = 34.004390 [THz] = 1134.264368 [cm-1]</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4474"> freq ( 26) = 34.267687 [THz] = 1143.047015 [cm-1]</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4475"> freq ( 27) = 35.717724 [THz] = 1191.415021 [cm-1]</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4476"> freq ( 28) = 36.592384 [THz] = 1220.590558 [cm-1]</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4477"> freq ( 29) = 36.627331 [THz] = 1221.756249 [cm-1]</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4478"> freq ( 30) = 40.930843 [THz] = 1365.305974 [cm-1]</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4479"> freq ( 31) = 40.947318 [THz] = 1365.855501 [cm-1]</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4480"> freq ( 32) = 42.933525 [THz] = 1432.108239 [cm-1]</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4481"> freq ( 33) = 43.516286 [THz] = 1451.547057 [cm-1]</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4482"> freq ( 34) = 43.549882 [THz] = 1452.667701 [cm-1]</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4483"> freq ( 35) = 44.805500 [THz] = 1494.550613 [cm-1]</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4484"> freq ( 36) = 44.820738 [THz] = 1495.058881 [cm-1]</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4485"> **************************************************************************</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4486"><br id="yui_3_16_0_1_1490656294382_4487"></div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4488"> Mode symmetry, C_1 (1) point group:</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4489"><br id="yui_3_16_0_1_1490656294382_4490"></div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4491"> freq ( 1 - 1) = -89.6 [cm-1] --> A I+R</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4492"> freq ( 2 - 2) = 72.3 [cm-1] --> A I+R</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4493"> freq ( 3 - 3) = 75.5 [cm-1] --> A I+R</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4494"> freq ( 4 - 4) = 93.3 [cm-1] --> A I+R</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4495"> freq ( 5 - 5) = 93.4 [cm-1] --> A I+R</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4496"> freq ( 6 - 6) = 179.1 [cm-1] --> A I+R</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4497"> freq ( 7 - 7) = 179.3 [cm-1] --> A I+R</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4498"> freq ( 8 - 8) = 237.3 [cm-1] --> A I+R</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4499"> freq ( 9 - 9) = 291.9 [cm-1] --> A I+R</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4500"> freq ( 10 - 10) = 461.1 [cm-1] --> A I+R</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4501"> freq ( 11 - 11) = 461.7 [cm-1] --> A I+R</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4502"> freq ( 12 - 12) = 484.1 [cm-1] --> A I+R</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4503"> freq ( 13 - 13) = 484.4 [cm-1] --> A I+R</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4504"> freq ( 14 - 14) = 693.0 [cm-1] --> A I+R</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4505"> freq ( 15 - 15) = 694.3 [cm-1] --> A I+R</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4506"> freq ( 16 - 16) = 694.9 [cm-1] --> A I+R</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4507"> freq ( 17 - 17) = 801.8 [cm-1] --> A I+R</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4508"> freq ( 18 - 18) = 802.0 [cm-1] --> A I+R</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4509"> freq ( 19 - 19) = 824.2 [cm-1] --> A I+R</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4510"> freq ( 20 - 20) = 839.1 [cm-1] --> A I+R</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4511"> freq ( 21 - 21) = 951.1 [cm-1] --> A I+R</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4512"> freq ( 22 - 22) = 958.4 [cm-1] --> A I+R</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4513"> freq ( 23 - 23) = 959.8 [cm-1] --> A I+R</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4514"> freq ( 24 - 24) = 962.3 [cm-1] --> A I+R</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4515"> freq ( 25 - 25) = 1134.3 [cm-1] --> A I+R</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4516"> freq ( 26 - 26) = 1143.0 [cm-1] --> A I+R</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4517"> freq ( 27 - 27) = 1191.4 [cm-1] --> A I+R</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4518"> freq ( 28 - 28) = 1220.6 [cm-1] --> A I+R</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4519"> freq ( 29 - 29) = 1221.8 [cm-1] --> A I+R</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4520"> freq ( 30 - 30) = 1365.3 [cm-1] --> A I+R</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4521"> freq ( 31 - 31) = 1365.9 [cm-1] --> A I+R</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4522"> freq ( 32 - 32) = 1432.1 [cm-1] --> A I+R</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4523"> freq ( 33 - 33) = 1451.5 [cm-1] --> A I+R</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4524"> freq ( 34 - 34) = 1452.7 [cm-1] --> A I+R</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4525"> freq ( 35 - 35) = 1494.6 [cm-1] --> A I+R</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4526"> freq ( 36 - 36) = 1495.1 [cm-1] --> A I+R</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4527"><br id="yui_3_16_0_1_1490656294382_4528"></div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4529"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4530"><br id="yui_3_16_0_1_1490656294382_4531"></div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4532"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4533"> Error in routine write_dfile_star (1):</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4534"> this subroutine produces random garbage without symmetry!</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4535"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4536"><br id="yui_3_16_0_1_1490656294382_4537"></div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4538"> stopping ...</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4539"><br id="yui_3_16_0_1_1490656294382_4540"></div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4541"><br id="yui_3_16_0_1_1490656294382_4542"></div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4543">Thank you</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4544"><br id="yui_3_16_0_1_1490656294382_4545"></div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4546"><br id="yui_3_16_0_1_1490656294382_4547"></div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4548"><br id="yui_3_16_0_1_1490656294382_4549"></div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4550"><br id="yui_3_16_0_1_1490656294382_4551"></div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4552">Yusuf Zuntu</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4553">Student</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4554">Universiti Sains Malaysi</div><div dir="ltr" id="yui_3_16_0_1_1490656294382_4555">yzunt@yahoo.com</div> <div class="qtdSeparateBR"><br><br></div><div class="yahoo_quoted" style="display: block;"> <div style="font-family: verdana, helvetica, sans-serif; font-size: 13px;"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 16px;"> <div dir="ltr"><font size="2" face="Arial"> On Monday, March 27, 2017 6:01 PM, "pw_forum-request@pwscf.org" <pw_forum-request@pwscf.org> wrote:<br></font></div> <br><br> <div class="y_msg_container"><div dir="ltr">Send Pw_forum mailing list submissions to<br></div><div dir="ltr"> <a ymailto="mailto:pw_forum@pwscf.org" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br></div><div dir="ltr"><br></div><div dir="ltr">To subscribe or unsubscribe via the World Wide Web, visit<br></div><div dir="ltr"> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br></div><div dir="ltr">or, via email, send a message with subject or body 'help' to<br></div><div dir="ltr"> <a ymailto="mailto:pw_forum-request@pwscf.org" href="mailto:pw_forum-request@pwscf.org">pw_forum-request@pwscf.org</a><br></div><div dir="ltr"><br></div><div dir="ltr">You can reach the person managing the list at<br></div><div dir="ltr"> <a ymailto="mailto:pw_forum-owner@pwscf.org" href="mailto:pw_forum-owner@pwscf.org">pw_forum-owner@pwscf.org</a><br></div><div dir="ltr"><br></div><div dir="ltr">When replying, please edit your Subject line so it is more specific<br></div><div dir="ltr">than "Re: Contents of Pw_forum digest..."<br></div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr">Today's Topics:<br></div><div dir="ltr"><br></div><div dir="ltr"> 1. vc-md calculation (ade wale)<br></div><div dir="ltr"> 2. Phonon axsf does not move in XCrysden (Huang, Xu)<br></div><div dir="ltr"> 3. Re: vc-md calculation (Paolo Giannozzi)<br></div><div dir="ltr"> 4. Re: Phonon axsf does not move in XCrysden (Louis Fry-Bouriaux)<br></div><div dir="ltr"> 5. Re: Phonon axsf does not move in XCrysden (Lorenzo Paulatto)<br></div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr">----------------------------------------------------------------------<br></div><div dir="ltr"><br></div><div dir="ltr">Message: 1<br></div><div dir="ltr">Date: Mon, 27 Mar 2017 09:17:18 +0800<br></div><div dir="ltr">From: ade wale <<a ymailto="mailto:adewaleakeem12@gmail.com" href="mailto:adewaleakeem12@gmail.com">adewaleakeem12@gmail.com</a>><br></div><div dir="ltr">Subject: [Pw_forum] vc-md calculation<br></div><div dir="ltr">To: <a ymailto="mailto:pw_forum@pwscf.org" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br></div><div dir="ltr">Message-ID:<br></div><div dir="ltr"> <<a ymailto="mailto:CAHyXNtsEf1g5f530tth0UCZ85cwu6Ooy5Sf5CEfdvHRANZPGJw@mail.gmail.com" href="mailto:CAHyXNtsEf1g5f530tth0UCZ85cwu6Ooy5Sf5CEfdvHRANZPGJw@mail.gmail.com">CAHyXNtsEf1g5f530tth0UCZ85cwu6Ooy5Sf5CEfdvHRANZPGJw@mail.gmail.com</a>><br></div><div dir="ltr">Content-Type: text/plain; charset="utf-8"<br></div><div dir="ltr"><br></div><div dir="ltr">Dear Q.E family,<br></div><div dir="ltr"><br></div><div dir="ltr"> Can the program continue from where its stop when their is power failure?<br></div><div dir="ltr"> (any of the calculation; scf, vc-relax, vc-md...)<br></div><div dir="ltr"><br></div><div dir="ltr">Thanks<br></div><div dir="ltr">-------------- next part --------------<br></div><div dir="ltr">An HTML attachment was scrubbed...<br></div><div dir="ltr">URL: <a href="http://pwscf.org/pipermail/pw_forum/attachments/20170327/e7adfd01/attachment-0001.html" target="_blank">http://pwscf.org/pipermail/pw_forum/attachments/20170327/e7adfd01/attachment-0001.html </a><br></div><div dir="ltr"><br></div><div dir="ltr">------------------------------<br></div><div dir="ltr"><br></div><div dir="ltr">Message: 2<br></div><div dir="ltr">Date: Mon, 27 Mar 2017 04:40:51 +0000<br></div><div dir="ltr">From: "Huang, Xu" <<a ymailto="mailto:xu-huang@uiowa.edu" href="mailto:xu-huang@uiowa.edu">xu-huang@uiowa.edu</a>><br></div><div dir="ltr">Subject: [Pw_forum] Phonon axsf does not move in XCrysden<br></div><div dir="ltr">To: "<a ymailto="mailto:pw_forum@pwscf.org" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>" <<a ymailto="mailto:pw_forum@pwscf.org" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br></div><div dir="ltr">Message-ID:<br></div><div dir="ltr"> <<a ymailto="mailto:CY4PR04MB07426412F4086A82831BC20C90330@CY4PR04MB0742.namprd04.prod.outlook.com" href="mailto:CY4PR04MB07426412F4086A82831BC20C90330@CY4PR04MB0742.namprd04.prod.outlook.com">CY4PR04MB07426412F4086A82831BC20C90330@CY4PR04MB0742.namprd04.prod.outlook.com</a>><br></div><div dir="ltr"> <br></div><div dir="ltr">Content-Type: text/plain; charset="iso-8859-1"<br></div><div dir="ltr"><br></div><div dir="ltr">Dear all,<br></div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr">I'm using QE-5.2.0 to do the phonon calculation to test some small gas molecules, such as O2, CH4 etc.<br></div><div dir="ltr"><br></div><div dir="ltr">I got a "dynmat.axsf" for O2 with 6 modes shown below.<br></div><div dir="ltr"><br></div><div dir="ltr">However, when I type "xcrysden --axsf dynmat.axsf" to visualize the vibrational mode,<br></div><div dir="ltr"><br></div><div dir="ltr">I can't see any movement when I click the <- and -> arrows back and forth.<br></div><div dir="ltr"><br></div><div dir="ltr">(I do see the arrows of forces when display them.)<br></div><div dir="ltr"><br></div><div dir="ltr">Is there anything wrong with this axsf file?<br></div><div dir="ltr"><br></div><div dir="ltr">Or is there any parameter for the dynmat.x to produce specific axsf to animate a certain mode?<br></div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr">Thank you,<br></div><div dir="ltr"><br></div><div dir="ltr">Xu Huang<br></div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr">-----------------------------------------------------<br></div><div dir="ltr"><br></div><div dir="ltr">ANIMSTEPS 6<br></div><div dir="ltr">CRYSTAL<br></div><div dir="ltr">PRIMVEC<br></div><div dir="ltr"> 21.167088344 0.000000000 0.000000000<br></div><div dir="ltr"> 0.000000000 21.167088344 0.000000000<br></div><div dir="ltr"> 0.000000000 0.000000000 21.167088344<br></div><div dir="ltr">PRIMCOORD 1<br></div><div dir="ltr"> 2 1<br></div><div dir="ltr"> O 1.23655 0.00000 0.00000 0.00000 -0.00000 -0.07722<br></div><div dir="ltr"> O 0.00000 0.00000 0.00000 0.00000 0.00000 0.06354<br></div><div dir="ltr">PRIMCOORD 2<br></div><div dir="ltr"> 2 1<br></div><div dir="ltr"> O 1.23655 0.00000 0.00000 0.00000 -0.07071 -0.00000<br></div><div dir="ltr"> O 0.00000 0.00000 0.00000 0.00000 0.07071 -0.00000<br></div><div dir="ltr">PRIMCOORD 3<br></div><div dir="ltr"> 2 1<br></div><div dir="ltr"> O 1.23655 0.00000 0.00000 0.00000 -0.00000 0.06354<br></div><div dir="ltr"> O 0.00000 0.00000 0.00000 0.00000 0.00000 0.07722<br></div><div dir="ltr">PRIMCOORD 4<br></div><div dir="ltr"> 2 1<br></div><div dir="ltr"> O 1.23655 0.00000 0.00000 -0.07071 -0.00000 0.00000<br></div><div dir="ltr"> O 0.00000 0.00000 0.00000 -0.07071 0.00000 0.00000<br></div><div dir="ltr">PRIMCOORD 5<br></div><div dir="ltr"> 2 1<br></div><div dir="ltr"> O 1.23655 0.00000 0.00000 0.00000 -0.07071 -0.00000<br></div><div dir="ltr"> O 0.00000 0.00000 0.00000 0.00000 -0.07071 -0.00000<br></div><div dir="ltr">PRIMCOORD 6<br></div><div dir="ltr"> 2 1<br></div><div dir="ltr"> O 1.23655 0.00000 0.00000 -0.07071 0.00000 0.00000<br></div><div dir="ltr"> O 0.00000 0.00000 0.00000 0.07071 0.00000 0.00000<br></div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr">-------------- next part --------------<br></div><div dir="ltr">An HTML attachment was scrubbed...<br></div><div dir="ltr">URL: <a href="http://pwscf.org/pipermail/pw_forum/attachments/20170327/1a9861a0/attachment-0001.html" target="_blank">http://pwscf.org/pipermail/pw_forum/attachments/20170327/1a9861a0/attachment-0001.html </a><br></div><div dir="ltr"><br></div><div dir="ltr">------------------------------<br></div><div dir="ltr"><br></div><div dir="ltr">Message: 3<br></div><div dir="ltr">Date: Mon, 27 Mar 2017 08:03:32 +0200<br></div><div dir="ltr">From: Paolo Giannozzi <<a ymailto="mailto:p.giannozzi@gmail.com" href="mailto:p.giannozzi@gmail.com">p.giannozzi@gmail.com</a>><br></div><div dir="ltr">Subject: Re: [Pw_forum] vc-md calculation<br></div><div dir="ltr">To: PWSCF Forum <<a ymailto="mailto:pw_forum@pwscf.org" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br></div><div dir="ltr">Message-ID:<br></div><div dir="ltr"> <<a ymailto="mailto:CAPMgbCvDMXwSWcpmqSf00ZbuyLRUYBenytq0-cANdVcHqAFFqg@mail.gmail.com" href="mailto:CAPMgbCvDMXwSWcpmqSf00ZbuyLRUYBenytq0-cANdVcHqAFFqg@mail.gmail.com">CAPMgbCvDMXwSWcpmqSf00ZbuyLRUYBenytq0-cANdVcHqAFFqg@mail.gmail.com</a>><br></div><div dir="ltr">Content-Type: text/plain; charset=UTF-8<br></div><div dir="ltr"><br></div><div dir="ltr">It might work for CP, if a good restart file is left on disk.<br></div><div dir="ltr">Otherwise, no, it is no longer possible (restart from hard crashes was<br></div><div dir="ltr">implemented in the past but it never worked in a satisfactory way)<br></div><div dir="ltr"><br></div><div dir="ltr">Paolo<br></div><div dir="ltr"><br></div><div dir="ltr">On Mon, Mar 27, 2017 at 3:17 AM, ade wale <<a ymailto="mailto:adewaleakeem12@gmail.com" href="mailto:adewaleakeem12@gmail.com">adewaleakeem12@gmail.com</a>> wrote:<br></div><div dir="ltr">> Dear Q.E family,<br></div><div dir="ltr">><br></div><div dir="ltr">> Can the program continue from where its stop when their is power failure?<br></div><div dir="ltr">> (any of the calculation; scf, vc-relax, vc-md...)<br></div><div dir="ltr">><br></div><div dir="ltr">> Thanks<br></div><div dir="ltr">><br></div><div dir="ltr">> _______________________________________________<br></div><div dir="ltr">> Pw_forum mailing list<br></div><div dir="ltr">> <a ymailto="mailto:Pw_forum@pwscf.org" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br></div><div dir="ltr">> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br></div><div dir="ltr"><br></div><div dir="ltr">-- <br></div><div dir="ltr">Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br></div><div dir="ltr">Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br></div><div dir="ltr">Phone +39-0432-558216, fax +39-0432-558222<br></div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr">------------------------------<br></div><div dir="ltr"><br></div><div dir="ltr">Message: 4<br></div><div dir="ltr">Date: Mon, 27 Mar 2017 08:18:08 +0000<br></div><div dir="ltr">From: Louis Fry-Bouriaux <<a ymailto="mailto:ellf@leeds.ac.uk" href="mailto:ellf@leeds.ac.uk">ellf@leeds.ac.uk</a>><br></div><div dir="ltr">Subject: Re: [Pw_forum] Phonon axsf does not move in XCrysden<br></div><div dir="ltr">To: "<a ymailto="mailto:pw_forum@pwscf.org" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>" <<a ymailto="mailto:pw_forum@pwscf.org" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br></div><div dir="ltr">Message-ID:<br></div><div dir="ltr"> <<a ymailto="mailto:HE1PR03MB311360F8A1D51D1C59A994869E330@HE1PR03MB3113.eurprd03.prod.outlook.com" href="mailto:HE1PR03MB311360F8A1D51D1C59A994869E330@HE1PR03MB3113.eurprd03.prod.outlook.com">HE1PR03MB311360F8A1D51D1C59A994869E330@HE1PR03MB3113.eurprd03.prod.outlook.com</a>><br></div><div dir="ltr"> <br></div><div dir="ltr">Content-Type: text/plain; charset="iso-8859-1"<br></div><div dir="ltr"><br></div><div dir="ltr">Hi Xu Huang,<br></div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr"> All I know is there is a similar question to this on the forum asked recently: Lorenzo Paulatto answered the following:<br></div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr">Hello, in density function perturbation theory, contrary to finite-differenes<br></div><div dir="ltr">method, there is no atom displacement: quantum-mechanics perturbation theory<br></div><div dir="ltr">is used.<br></div><div dir="ltr"><br></div><div dir="ltr">See this reference: <<<a href="https://outlook.office.com/owa/?realm=leeds.ac.uk&path=/mail/search" target="_blank">https://outlook.office.com/owa/?realm=leeds.ac.uk&path=/mail/search</a>>http://journals.aps.org/rmp/abstract/10.1103/RevModPhys.<br></div><div dir="ltr">73.515> for details on the method how it is implemented in QE.<br></div><div dir="ltr"><br></div><div dir="ltr">Tis lecture from Stefano Baroni to get a quick idea: < https://<br></div><div dir="ltr">www.dropbox.com/s/xi06fv6oz07j9du/EUSPec%202016%20%281%29.pdf?dl=0<<a href="http://www.dropbox.com/s/xi06fv6oz07j9du/EUSPec%202016%20%281%29.pdf?dl=0" target="_blank">http://www.dropbox.com/s/xi06fv6oz07j9du/EUSPec%202016%20%281%29.pdf?dl=0</a>>><br></div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr">So there is likely nothing wrong with the axsf file. For your second question however I am not sure how to animate, unless you do it manually using the force vector directions?<br></div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr">Regards,<br></div><div dir="ltr"><br></div><div dir="ltr">Louis<br></div><div dir="ltr"><br></div><div dir="ltr">________________________________<br></div><div dir="ltr">From: <a ymailto="mailto:pw_forum-bounces@pwscf.org" href="mailto:pw_forum-bounces@pwscf.org">pw_forum-bounces@pwscf.org</a> <<a ymailto="mailto:pw_forum-bounces@pwscf.org" href="mailto:pw_forum-bounces@pwscf.org">pw_forum-bounces@pwscf.org</a>> on behalf of Huang, Xu <<a ymailto="mailto:xu-huang@uiowa.edu" href="mailto:xu-huang@uiowa.edu">xu-huang@uiowa.edu</a>><br></div><div dir="ltr">Sent: 27 March 2017 05:40:51<br></div><div dir="ltr">To: <a ymailto="mailto:pw_forum@pwscf.org" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br></div><div dir="ltr">Subject: [Pw_forum] Phonon axsf does not move in XCrysden<br></div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr">Dear all,<br></div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr">I'm using QE-5.2.0 to do the phonon calculation to test some small gas molecules, such as O2, CH4 etc.<br></div><div dir="ltr"><br></div><div dir="ltr">I got a "dynmat.axsf" for O2 with 6 modes shown below.<br></div><div dir="ltr"><br></div><div dir="ltr">However, when I type "xcrysden --axsf dynmat.axsf" to visualize the vibrational mode,<br></div><div dir="ltr"><br></div><div dir="ltr">I can't see any movement when I click the <- and -> arrows back and forth.<br></div><div dir="ltr"><br></div><div dir="ltr">(I do see the arrows of forces when display them.)<br></div><div dir="ltr"><br></div><div dir="ltr">Is there anything wrong with this axsf file?<br></div><div dir="ltr"><br></div><div dir="ltr">Or is there any parameter for the dynmat.x to produce specific axsf to animate a certain mode?<br></div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr">Thank you,<br></div><div dir="ltr"><br></div><div dir="ltr">Xu Huang<br></div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr">-----------------------------------------------------<br></div><div dir="ltr"><br></div><div dir="ltr">ANIMSTEPS 6<br></div><div dir="ltr">CRYSTAL<br></div><div dir="ltr">PRIMVEC<br></div><div dir="ltr"> 21.167088344 0.000000000 0.000000000<br></div><div dir="ltr"> 0.000000000 21.167088344 0.000000000<br></div><div dir="ltr"> 0.000000000 0.000000000 21.167088344<br></div><div dir="ltr">PRIMCOORD 1<br></div><div dir="ltr"> 2 1<br></div><div dir="ltr"> O 1.23655 0.00000 0.00000 0.00000 -0.00000 -0.07722<br></div><div dir="ltr"> O 0.00000 0.00000 0.00000 0.00000 0.00000 0.06354<br></div><div dir="ltr">PRIMCOORD 2<br></div><div dir="ltr"> 2 1<br></div><div dir="ltr"> O 1.23655 0.00000 0.00000 0.00000 -0.07071 -0.00000<br></div><div dir="ltr"> O 0.00000 0.00000 0.00000 0.00000 0.07071 -0.00000<br></div><div dir="ltr">PRIMCOORD 3<br></div><div dir="ltr"> 2 1<br></div><div dir="ltr"> O 1.23655 0.00000 0.00000 0.00000 -0.00000 0.06354<br></div><div dir="ltr"> O 0.00000 0.00000 0.00000 0.00000 0.00000 0.07722<br></div><div dir="ltr">PRIMCOORD 4<br></div><div dir="ltr"> 2 1<br></div><div dir="ltr"> O 1.23655 0.00000 0.00000 -0.07071 -0.00000 0.00000<br></div><div dir="ltr"> O 0.00000 0.00000 0.00000 -0.07071 0.00000 0.00000<br></div><div dir="ltr">PRIMCOORD 5<br></div><div dir="ltr"> 2 1<br></div><div dir="ltr"> O 1.23655 0.00000 0.00000 0.00000 -0.07071 -0.00000<br></div><div dir="ltr"> O 0.00000 0.00000 0.00000 0.00000 -0.07071 -0.00000<br></div><div dir="ltr">PRIMCOORD 6<br></div><div dir="ltr"> 2 1<br></div><div dir="ltr"> O 1.23655 0.00000 0.00000 -0.07071 0.00000 0.00000<br></div><div dir="ltr"> O 0.00000 0.00000 0.00000 0.07071 0.00000 0.00000<br></div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr">-------------- next part --------------<br></div><div dir="ltr">An HTML attachment was scrubbed...<br></div><div dir="ltr">URL: <a href="http://pwscf.org/pipermail/pw_forum/attachments/20170327/53e94bf9/attachment-0001.html" target="_blank">http://pwscf.org/pipermail/pw_forum/attachments/20170327/53e94bf9/attachment-0001.html </a><br></div><div dir="ltr"><br></div><div dir="ltr">------------------------------<br></div><div dir="ltr"><br></div><div dir="ltr">Message: 5<br></div><div dir="ltr">Date: Mon, 27 Mar 2017 11:01:00 +0200<br></div><div dir="ltr">From: Lorenzo Paulatto <<a ymailto="mailto:lorenzo.paulatto@impmc.upmc.fr" href="mailto:lorenzo.paulatto@impmc.upmc.fr">lorenzo.paulatto@impmc.upmc.fr</a>><br></div><div dir="ltr">Subject: Re: [Pw_forum] Phonon axsf does not move in XCrysden<br></div><div dir="ltr">To: <a ymailto="mailto:pw_forum@pwscf.org" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br></div><div dir="ltr">Message-ID: <<a ymailto="mailto:2819941.Ia5yuB6n9L@naquite" href="mailto:2819941.Ia5yuB6n9L@naquite">2819941.Ia5yuB6n9L@naquite</a>><br></div><div dir="ltr">Content-Type: text/plain; charset="iso-8859-1"<br></div><div dir="ltr"><br></div><div dir="ltr">On Monday, March 27, 2017 10:18:08 AM CEST Louis Fry-Bouriaux wrote:<br></div><div dir="ltr">> Hi Xu Huang,<br></div><div dir="ltr">> <br></div><div dir="ltr">> <br></div><div dir="ltr">> All I know is there is a similar question to this on the forum asked<br></div><div dir="ltr">> recently: Lorenzo Paulatto answered the following:<br></div><div dir="ltr">> <br></div><div dir="ltr"><br></div><div dir="ltr">This is actually is a completely different issue, I met it myself some time <br></div><div dir="ltr">ago. <br></div><div dir="ltr"><br></div><div dir="ltr">The problem is that the axsf file does contain the displaced positions? but <br></div><div dir="ltr">xcrysden does not display them. It is an xcrysden bug and I recommed you ask <br></div><div dir="ltr">to the xcrysden mailing list?, but there is a chance Tone will read this <br></div><div dir="ltr">message here and he may have an answer.<br></div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr">[1] Even if in DFPT the atoms are not physically displaced, we can find the <br></div><div dir="ltr">displacement patters along which they would move (with amplitude a function of <br></div><div dir="ltr">the temperature), that's what is saved in the axsf file, the displacement <br></div><div dir="ltr">length set to an arbitrary value.<br></div><div dir="ltr"><br></div><div dir="ltr">[2] <a href="http://www.democritos.it/mailman/listinfo/xcrysden" target="_blank">http://www.democritos.it/mailman/listinfo/xcrysden</a><br></div><div dir="ltr"><br></div><div dir="ltr">-- <br></div><div dir="ltr">Dr. Lorenzo Paulatto <br></div><div dir="ltr">IdR @ IMPMC -- CNRS & Universit? Paris 6<br></div><div dir="ltr">phone: +33 (0)1 442 79822 / skype: paulatz<br></div><div dir="ltr">www: <a href="http://www-int.impmc.upmc.fr/~paulatto/" target="_blank">http://www-int.impmc.upmc.fr/~paulatto/</a><br></div><div dir="ltr">mail: 23-24/423 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05<br></div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr">------------------------------<br></div><div dir="ltr"><br></div><div dir="ltr">_______________________________________________<br></div><div dir="ltr">Pw_forum mailing list<br></div><div dir="ltr"><a ymailto="mailto:Pw_forum@pwscf.org" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br></div><div dir="ltr"><a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br></div><div dir="ltr"><br></div><div dir="ltr">End of Pw_forum Digest, Vol 116, Issue 24<br></div><div dir="ltr">*****************************************<br></div><br><br></div> </div> </div> </div></div></body></html>