[Pw_forum] problem in xspectra calculations
Hello, I am trying the test xspectra calculation for diamond. The scf and fermi energy calculations run fine, but the xanes calculation remains incomplete. In its output file, at the end it says 'Could not find the element? C in the table of K edge energies!' I'm using quantum espresso v4.3.2 Can anyone suggest what possibly is wrong? Below are the inputs for scf, fermi energy and xanes calculations. ??? calculation='scf', pseudo_dir = './Matteo/Gipaw_Pseudo_Generation/C_Hole', ??? outdir='./tmp/', ??? prefix='diamondh', ??? verbosity='high' ?/ ? ??? ibrav = 1, ??? celldm(1) = 6.740256, ??? nat=8, ??? ntyp=2, ??? nbnd=17, ??? ecutwfc=40.0, ??? tot_charge=+1.0, ?/ ? ??? mixing_beta = 0.3, ?/ ATOMIC_SPECIES Ch 12.0 C.star1s-pbe-mt_gipaw.UPF C 12.0 C.pbe-mt_gipaw.UPF ATOMIC_POSITIONS crystal Ch 0.0 0.0 0.0 C 0.0 0.5 0.5 C 0.5 0.0 0.5 C 0.5 0.5 0.0 C 0.75 0.75 0.25 C 0.75 0.25 0.75 C 0.25 0.75 0.75 C 0.25 0.25 0.25 K_POINTS automatic 4 4 4 0 0 0 ?input for calculating? fermi energy... _xspectra ??? calculation='fermi_level', ??? prefix='diamondh', ??? outdir='./tmp/', ??? xread_wf=.true., ?/ ? ?/ ? ??? filecore='Ch1.wfc', ?/ ?_occ ?/ 4 4 4 0 0 0 input for xanes ?_xspectra ??? calculation='xanes_dipole', ??? prefix='diamondh', ??? outdir='./tmp/', ??? xniter=1000, ??? xcheck_conv=50, ??? xepsilon(1)=1.0, ??? xepsilon(2)=0.0, ??? xepsilon(3)=0.0, ??? xiabs=1, ??? x_save_file='diamondh.xspectra.sav', ??? ef_r=0.94036945, ??? xerror=0.001, ?/ ? ??? xnepoint=1000, ??? xgamma=0.8, ??? xemin=-10.0, ??? xemax=30.0, ??? terminator=.true., ??? cut_occ_states=.false., ?/ ? ??? filecore='Ch1.wfc', ??? r_paw(1)=3.2, ?/ ?_occ ?/ 4 4 4 1 1 1 Thanking in advance. -Niharika Joshi (project student, IISER Pune) ? -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110928/6d334959/attachment.htm
[Pw_forum] Too many bands are not converged from nscf calculation
I have increased my conv_thr to 1.0d-8 and I am using nbnd=500, occupation='tetrahedra' for nscf. But I got the error message and the program stopped. %% from tweights : error # 1 bad Fermi energy %% Any suggestions? Thanks, Zhiting From: pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] On Behalf Of Giuseppe Mattioli [giuseppe.matti...@mlib.ism.cnr.it] Sent: Monday, September 26, 2011 4:08 AM To: PWSCF Forum Subject: Re: [Pw_forum] Too many bands are not converged from nscf calculation Dear Zhiting This erratic behaviour may occur quite often, and it is sometimes difficult to track down. I can only suggest to increase the ecutwfc value: 60 Ry could be not enough for your norm conserving pseudopotentials. HTH Giuseppe P.S. >conv_thr = 1.0d-10 too tight for an scf calculation. 1.0d-8 should be enough. On Sunday 25 September 2011 22:59:48 Zhiting Tian wrote: > I see. That's silly mistake. Since I set nbnd=18 for 2 atoms testing case > and forgot to change it. Now I have removed nbnd, but got the following > error: > > %% > from cdiaghg : error # 1273 > > problems computing cholesky > stopping ... > %% > > Does it mean that I need to change the diagonalization? > Thanks, > Zhiting > > > From: pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] On Behalf > Of > giuseppe.mattioli at mlib.ism.cnr.it [giuseppe.mattioli at mlib.ism.cnr.it] > Sent: > Sunday, September 25, 2011 3:12 PM > To: pw_forum at pwscf.org > Subject: Re: [Pw_forum] Too many bands are not converged from nscf > calculation > > Dear Zhiting > > >ibrav= 1, celldm(1)= 22.52, nat= 64, ntyp= 3, nbnd=18 > > your 64-atom alloy supercell should contain much more than 18 occupied > bands. If you want to calculate 18 unoccupied bands you should set the > nband parameter to "number_of_occupied_levels+18". > HTH > > Giuseppe > > Giuseppe Mattioli > ISM-CNR > Italy > > Citando Zhiting Tian : > > Dear all, > > > > I first did scf calculation and it finished. Then I run nscf, but > > always got error message: "Too many bands are not converged" and > > then it stopped. > > I had read a few posts before and tried to reduce mixing-beta from > > 0.7 to 0.4 and even to 0.05, but same error. Also, I have tried to > > change the diagolization='david' to 'cg', same error. > > > > My input files are following: > > scf_in: > > > > > >calculation = 'scf' > >restart_mode='from_scratch' > >prefix='PbSeAl' > >tstress = .true. > >tprnfor = .true. > >pseudo_dir = "..." > >outdir = "..." > > / > > > >ibrav= 1, celldm(1)= 22.52, nat= 64, ntyp= 3 , > >ecutwfc = 60, > >noncolin = .TRUE. > >lspinorb = .TRUE. > >occupations = 'smearing' > >smearing = 'mv' > >degauss = 0.01 > > / > > > >mixing_beta = 0.7D0 > >conv_thr = 1.0d-10 > > / > > ATOMIC_SPECIES > > Al 26.98 Al.rel-pz-nc.UPF > > Pb 207.21 Pb.rel-pz-nc.UPF > > Se 78.96 Se.rel-pz-nc.UPF > > > > ATOMIC_POSITIONS > > Al 0.00 0.00 0.00 > > Pb 0.50 0.00 0.00 > > Pb 0.25 0.25 0.00 > > Pb 0.75 0.25 0.00 > > Pb 0.00 0.50 0.00 > > Pb 0.50 0.50 0.00 > > Pb 0.25 0.75 0.00 > > Pb 0.75 0.75 0.00 > > Pb 0.25 0.00 0.25 > > Pb 0.75 0.00 0.25 > > Pb 0.00 0.25 0.25 > > Pb 0.50 0.25 0.25 > > Pb 0.25 0.50 0.25 > > Pb 0.75 0.50 0.25 > > Pb 0.00 0.75 0.25 > > Pb 0.50 0.75 0.25 > > Pb 0.00 0.00 0.50 > > Pb 0.50 0.00 0.50 > > Pb 0.25 0.25 0.50 > > Pb 0.75 0.25 0.50 > > Pb 0.00 0.50 0.50 > > Pb 0.50 0.50 0.50 > > Pb 0.25 0.75 0.50 > > Pb 0.75 0.75 0.50 > > Pb 0.25 0.00 0.75 > > Pb 0.75 0.00 0.75 > > Pb 0.00 0.25 0.75 > > Pb 0.50 0.25 0.75 > > Pb 0.25 0.50 0.75 > > Pb 0.75 0.50 0.75 > > Pb 0.00 0.75 0.75 > > Pb 0.50 0.75 0.75 > > Se 0.25 0.00 0.00 > > Se 0.75 0.00 0.00 > > Se 0.00 0.25 0.00 > > Se 0.50 0.25 0.00 > > Se 0.25 0.50 0.00 > > Se 0.75 0.50 0.00 > > Se 0.00 0.75 0.00 > > Se 0.50 0.75 0.00 > > Se 0.00 0.00 0.25 > > Se 0.50 0.00 0.25 > > Se 0.25 0.25 0.25 > > Se 0.75 0.25 0.25 > > Se 0.00 0.50 0.25 > > Se 0.50 0.50 0.25 > > Se 0.25 0.75 0.25 > > Se 0.75 0.75 0.25 > > Se 0.25 0.00
[Pw_forum] Error running dos.x
Dear all, I am running dos.x. I have succeeded in running it couple of times. But for most of the time, I get the error message: %%% task # 0 from pp_check_file : error # 2 file /home/.../PbSedos.save not found %%% But I have checked and the folder PbSedos.save is definitely there. I am using the same version of espresso and I don't think version should be a problem. Sometimes, I get the error message: from dos : error # 1 pools not implemented, or incorrect file read Or reading inputpp namelist Anyone could give me some hints? Thanks, Zhiting Tian Department of Mechanical Engineering Massachusetts Institute of Technology Cambridge, MA 02139
[Pw_forum] problem about ibrav no.
I do not know whether your structure was right or not unless you provide the data base of MoSi. However, you can determine the strcutre by CELL_PARAMETER and ATOMIC_POSITIONS, which can be obtained by the utility, spacegroup, in ELK/Exciting code according ICSD. -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea At 2011-09-28 14:27:48,"amar shugani" wrote: Respected sir, my compound is molybdenum disilicide .when i am putting ibrav no. 7 correct structure is not forming when i am giving 6 structure is same as given on crystal structure site but MoSi2 is bct for which ibrav no. is 7 sir,guide me about this and tell me whether my input file and structure is correct or not -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110928/c5f19f84/attachment.htm
[Pw_forum] Charge density: what min and max values represent?
Dear Everyone, I have got the data below from my output of 2D charge density calculation. I ran my work for two different defects type in bulk SiC (2x2x2 super cell): - One defect with Cs sits at C site (1/4 1/4 1/4 position), I got this information below Min, Max, imaginary charge: 0.0001430.391420 0.00 - One defect with Cs sits at Si site (1/2 1/2 0 position) and I got the information below Min, Max, imaginary charge:-0.060.393416 0.00 *My question are what does it mean when the min charge density is negative? and what difference does it make between the negative min charge density and positive min charge dendity. * Also, when I do the density of state calculation for the cells above (SiC with Cs at substitutional site of C and Si), I found an extra peak in the band gap and : for Cs at C site in SiC, the extra peak is close to the conduction band minimum for Cs at Si site in SiC, the extra peak is closed to the valence band maxnimum *So does it have something to do with the charge density, I found to be starting with negative and postitive above?I mean is there a correlation here or they are totally from different thing? * I'm sorry if my questions are confusing or do not make any sense, and I really appreciate any input you have for me. Best Regards, Tram Bui M.S. Materials Science & Engineering trambui at u.boisestate.edu -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110928/18158c81/attachment.htm
[Pw_forum] PostProcessing the .save file on another machine
On Tue, 2011-09-27 at 10:29 -0400, vkarthik wrote: > Are the contents of the .save file very specific to the computer architecture > used for running the QE code ? they aren't "very" specific, but they specific enough to make reading a file produced on a different machine a nontrivial task. In principle, machines with the same binary representation of numbers should be able to exchange files, but then there is the big-endian vs little-endian stuff etc. Also note that the following may apply to your case: http://www.democritos.it/pipermail/pw_forum/2011-September/022043.html > Is there anyway, I can process the data from my personal computer ? try the iotk_copy utility: it converts from binary to text and back. P. -- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
[Pw_forum] problem about ibrav no.
Respected sir, my compound is molybdenum disilicide .when i am putting ibrav no. 7 correct structure is not forming when i am giving 6 structure is same as given on crystal structure site but MoSi2 is bct for which ibrav no. is 7 sir,guide me about this and tell me whether my input file and structure is correct or not -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110927/6aad4a42/attachment.htm -- next part -- A non-text attachment was scrubbed... Name: mosi2new Type: application/octet-stream Size: 844 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20110927/6aad4a42/attachment.obj
