[Pw_forum] Co Pseudopotential
The paper I am referring to is: C.Y. Lin, B.A. Jones, Phys Rev B 83, 014413 (2011). They perform an all-electron calculation and find that one electron is forfeit to the surface (so Co has a + charge), yet they still find the spin to be 3/2. When I use pseudopotential calculations on the same system, I get a similar charge (forfeiting one electron to the surface) but my spin is 1. How can this be? -- Izaak Williamson Research Assistant Physics Department Boise State University -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110811/2ee48730/attachment.htm
[Pw_forum] symmetry not found in pw.x and ph.x
On Aug 11, 2011, at 6:22 , Riping WANG wrote: > I am calculating scf for a ibrav=4 structure with espresso-4.3.2. > But it can not find the symmetry. http://www.quantum-espresso.org/user_guide/ node52.html#SECTION0001210190 --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] symmetry not found in pw.x and ph.x
Forces acting on atoms (Ry/au): atom1 type 2 force = 0.000368270.2292 -0.00059820 atom2 type 2 force = 0.000137050.000205560.00038929 atom3 type 2 force = 0.9817 -0.00015317 -0.00016344 atom4 type 3 force = 0.000715560.2817 -0.00137366 atom5 type 3 force = 0.000226620.000339060.00068870 atom6 type 3 force = 0.00019071 -0.00028185 -0.00040866 atom7 type 1 force = 0.000336040.27550.6190 atom8 type 1 force =-0.00030375 -0.00013590 -0.00032493 atom9 type 1 force =-0.00014438 -0.00019788 -0.1937 atom 10 type 1 force =-0.000199830.00016599 -0.00010529 atom 11 type 1 force = 0.00018213 -0.000236530.7906 atom 12 type 1 force =-0.000809290.000453700.00115239 atom 13 type 1 force = 0.00060665 -0.000406300.00039096 atom 14 type 1 force =-0.000119320.00013773 -0.00021200 atom 15 type 1 force =-0.00058975 -0.000293350.00029344 atom 16 type 1 force =-0.000647590.00026839 -0.00041331 atom 17 type 1 force = 0.000306910.29540.4003 atom 18 type 1 force =-0.000354190.26370.00052308 Total force = 0.002481 Total SCF correction = 0.04 Writing output data file alpo4-154.0_0.save init_run : 26.25s CPU 29.95s WALL ( 1 calls) electrons:703.87s CPU883.12s WALL ( 1 calls) forces : 11.24s CPU 15.92s WALL ( 1 calls) Called by init_run: wfcinit : 21.86s CPU 24.92s WALL ( 1 calls) potinit : 0.80s CPU 0.86s WALL ( 1 calls) Called by electrons: c_bands :571.02s CPU720.39s WALL ( 13 calls) sum_band :104.28s CPU127.95s WALL ( 13 calls) v_of_rho : 3.04s CPU 3.64s WALL ( 14 calls) newd : 26.68s CPU 32.12s WALL ( 14 calls) mix_rho : 0.52s CPU 0.63s WALL ( 13 calls) Called by c_bands: init_us_2: 4.41s CPU 4.67s WALL ( 728 calls) cegterg :554.44s CPU701.58s WALL ( 338 calls) Called by *egterg: h_psi:420.10s CPU522.77s WALL (1196 calls) s_psi: 40.40s CPU 42.33s WALL (1196 calls) g_psi: 3.46s CPU 3.58s WALL ( 832 calls) cdiaghg : 12.32s CPU 12.98s WALL (1170 calls) Called by h_psi: add_vuspsi : 40.62s CPU 42.71s WALL (1196 calls) General routines calbec : 58.93s CPU 75.22s WALL (1560 calls) fft : 3.46s CPU 8.48s WALL ( 231 calls) ffts : 0.09s CPU 0.12s WALL ( 27 calls) fftw :315.38s CPU414.00s WALL ( 117346 calls) interpolate : 0.45s CPU 0.74s WALL ( 27 calls) davcio : 0.05s CPU 2.03s WALL (1066 calls) Parallel routines fft_scatter : 74.75s CPU165.11s WALL ( 117604 calls) PWSCF: 12m21.62s CPU15m29.43s WALL This run was terminated on: 12:13:34 11Aug2011 =--= JOB DONE. =--= -- ** WANG Riping Ph.D student, Institute for Study of the Earth's Interior,Okayama University, 827 Yamada, Misasa, Tottori-ken 682-0193, Japan Tel: +81-858-43-3739(Office), +81-858-43-1215(Inst) E-mail: wang.riping.81 at gmail.com ** -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110811/49dfbfa5/attachment-0001.htm
[Pw_forum] Invitation to connect on LinkedIn
Please, STOP here. Thanks - SB On Aug 10, 2011, at 10:56 PM, Mehrnoosh Hazrati via LinkedIn wrote: > LinkedIn > Mehrnoosh Hazrati requested to add you as a connection on LinkedIn: > veronica, > > I'd like to add you to my professional network on LinkedIn. > > - Mehrnoosh > > > Accept > View invitation from Mehrnoosh Hazrati > > > > DID YOU KNOW you can showcase your professional knowledge on LinkedIn to > receive job/consulting offers and enhance your professional reputation? > Posting replies to questions on LinkedIn Answers puts you in front of the > world's professional community. > > > ? 2011, LinkedIn Corporation > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110811/ed5dd653/attachment.htm
[Pw_forum] Problem in Xspectra calculation
Check in your input .scf.in, there is an element there Ch. If it is carbon since it has same mass as C in atomic species then modify your file appropriately. Isaac University of the Witwatersrand
[Pw_forum] Problem in Xspectra calculation
On Aug 10, 2011, at 9:53 , Niharika Joshi wrote: > wrong fft dimensions > The Quantum espresso version that i am using is espresso 4.3 there is a known problem with XSpectra in version 4.3: http://www.democritos.it/pipermail/pw_forum/2011-April/020230.html Update to the current version (4.3.2) P. -- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
