[Pw_forum] Problems with PH.X in QE-31
On Tuesday 11 July 2006 04:29, Sigifredo Sanchez-Carrera wrote: > I compiled espresso-3.1 using an intel fortran compiler (IFC) on a > machine that has intel xeon processors. I had no problem with pw.x > using MPI for parallel use, but whe I try to use the ph.x program > after a few seconds the following error message appears: > Timeout alarm signaled it looks like a compiler problem or a problem with MPI libraries or the interactions of the two. Your system administrator might be able to understand where the code stops and why. You might try a different compiler version and/or different MPI libraries Paolo -- Paolo Giannozzi Phone: +39/050-509876 DEMOCRITOS and SNS Fax: +39/050-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy
[Pw_forum] about phonon calculation
On Tuesday 11 July 2006 10:59, Ezad Shojaee wrote: > i have made a phonon calculation with a small grid (221) [...] > when i want to calculate the IFC's in the real space with q2r.x , > there is no dielectric tensor this is normal, if you do not explicitly require its calculation by ph.x (epsil=.true.) > & i have this error too : >from init : error # 1 > q not allowed there is a mismatch between what the q2r.x code thinks q-points should be, and what you provided. It is sufficient that a coordinate differs by 10^-5 from what it should be to get this error. Please check what you used as q-points Paolo -- Paolo Giannozzi Phone: +39/050-509876 DEMOCRITOS and SNS Fax: +39/050-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy
[Pw_forum] Plot |psi|^2 for an arbitary k point
Dear PWSCF users and developers: In running post-processing pp.x, I got an error message "from local_dos : error # 1 k must be zero" when calculating |psi|^2 for a non-zero K point. I've searched the code "local_dos.F90" and find that the non-zero K point does not seem to be allowed. Since there is a "kpoint" keyword in the input list, I just wonder if the non-zero K point wavefunction visualization has not been implemented yet. Thanks Tianshu Li
[Pw_forum] Input file for cp.x system of C(111)2x1: diagonalization failed
Hello all. Thank you in advance for your time. I have been trying to get a C or Si (111) 2x1 surface to work in cp for some time. I am using a small cluster, Intel processors (Itanium 32bit I think), IFC 9.0 with MKL. The version of cp.x I am working with is from ESPRESSO 3.1.1, although I have had the same problems with 3.1. I started with a simple 8 atom bulk, which seems to work. Here is the input file for reference: title='Carbon bulk' calculation='cp', restart_mode='restart', ndr = 51, ndw = 51, nstep = 2000, iprint = 10, isave = 100, tstress = .true., tprnfor = .true., dt = 5.0d0, etot_conv_thr = 1.d-9, ekin_conv_thr = 1.d-4, prefix='diamond' pseudo_dir = '/home/tteatro/pseudo/', outdir='/home/tteatro/tmp/tmp02/', / ibrav=1, celldm(1)=6.8d0, celldm(2)=0.0d0, celldm(3)=0.0d0, nat=8, ntyp=1, nelec=32, nbnd=16, ecutwfc = 30.0d0, nr1b=10, nr2b=10, nr3b=10, xc_type = 'BLYP' / emass = 400.d0, emass_cutoff = 2.5d0, electron_dynamics = 'verlet', !electron_velocities='zero' / ion_dynamics='verlet', !ion_velocities='zero', ion_temperature='nose', fnosep = 32.d0, tempw = 300.0 / ATOMIC_SPECIES C 12.01 C.blyp-mt.UPF ATOMIC_POSITIONS (alat) C0.0 0.0 0.0 1 1 1 C0.25000 0.25000 0.25000 1 1 1 C0.5 0.5 0.0 1 1 1 C0.75000 0.75000 0.25000 1 1 1 C0.5 0.0 0.5 1 1 1 C0.25000 0.75000 0.75000 1 1 1 C0.0 0.5 0.5 1 1 1 C0.75000 0.25000 0.75000 1 1 1 I then changed only the geometry of the system to a 24 atom surface, and got the following error: from rhoofr: total integrated electronic density in g-space = 96.00 in r-space = 96.00 %% from dspev_drv : error #47 diagonalization failed %% stopping ... p0_12001: p4_error: : 0 Here is a listing of the input file, but you should note that the below file has additional changes beyond those of geom try. This is because I tried changing various things, such as ibrav 8 to ibrav 14, using, a different PP, etc. title='C(111)2x1 Surface' calculation='cp', restart_mode='from_scratch', ndr = 51, ndw = 51, nstep = 2000, iprint = 10, isave = 100, tstress = .true., tprnfor = .true., dt = 5.0d0, etot_conv_thr = 1.d-9, ekin_conv_thr = 1.d-4, prefix='diamond' pseudo_dir = '/home/tteatro/pseudo/', outdir='/home/tteatro/tmp/tmp02/', / ibrav=8, celldm(1)=8.206000, celldm(2)=0.577334, celldm(3)=3.955935, celldm(4)=0.00, celldm(5)=0.00, celldm(6)=0.00, nat=24, ntyp=1, nelec=96, nbnd=48, ecutwfc = 30.0d0, / !emass = 400.d0, !emass_cutoff = 2.5d0, electron_dynamics = 'sd', / ion_dynamics='none', / ATOMIC_SPECIES C 12.01 C.pz-vbc.UPF ATOMIC_POSITIONS (bohr) C 7.0186010.000 -10.447049 C 10.905062.368 -9.140353 C 4.4171840.000 -9.152089 C 8.3098872.368 -10.439228 C 5.4204610.000 -6.303335 C 9.7797002.368 -6.256876 C 2.7908150.000 -5.174785 C 6.8879452.368 -5.488460 C 2.7410550.000 -2.368432 C 6.8553682.368 -2.463769 C 0.000.000 -1.457720 C 4.1030802.368 -1.457720 C 0.000.0001.457720 C 4.1030802.3681.457720 C -2.741055 0.0002.368432 C 1.3507922.3682.463769 C -2.790815 0.0005.174785 C 1.3182152.3685.488460 C -5.420461 0.0006.303335 C -1.573540 2.3686.256876 C -4.417184 0.0009.152089 C -0.103727 2.368 10.439228 C -7.018601 0.000 10.447049 C -2.698906 2.3689.140353 I would think that the geometry is bad, except that these coordinates have worked in both fhi98 AND pw.x! Here is an input example for pw.x (which works) calculation='md', restart_mode='from_scratch', pseudo_dir = '/home/timtro/espresso-3.1/pseudo/', outdir='/scratch/timtro/tmp/tmp02/', dt=10, nstep=15000, isave=10, disk_io='high' / ibrav=8, celldm(1)=8.206000, celldm(2)=0.577334, celldm(3)=3.955935, nat=24, ntyp=1, ecutwfc = 30.0d0 / emass=700.0d0, electron_dynamics='verlet', conv_thr = 1.0d-8, mixing_beta = 0.5 / ion_dynamics='verlet', / ATOMIC_SPECIES C 12.01 C.pz-vbc.UPF ATOMIC_POSITIONS (bohr) C 7.0186010.000 -10.447049 C10.9050662.368 -9.140353 C 4.4171840.000 -9.152089 C 8.3098872.368 -10.439228 C 5.4204610.000 -6.303335 C 9.7797002.368 -6.256876 C
[Pw_forum] projwfc.x
Dear all, Running PROJWFC I often get the message: %% from davcio : error #10 i/o error in davcio %% although the pw.x step worked allright, what is the problem ? Thanks a lot
[Pw_forum] same Problem with BFGS
your scf convergence threshold (10^-4) looks very lousy to me. In particular it's larger than the required energy convergence in the bfgs relaxation (10^-5) !! Lousy self consitency affects the quality of the computed forces ... indeed the "scf correction" is larger that the force itself. stefano Quoting mnunez at ncsu.edu: > > I am getting the same bfgs error posted before: > - > %% > from bfgs : error # 1 > bfgs history already reset at previous step > %% > > stopping ... > > the bfgs algorithm seems to get stucked. > the total forces along the minimization before it stops are: > > Total force = 0.002868 Total SCF correction = 0.034876 > Total force = 0.042610 Total SCF correction = 0.039637 > Total force = 0.008934 Total SCF correction = 0.029486 > Total force = 0.003953 Total SCF correction = 0.016921 > Total force = 0.012592 Total SCF correction = 0.010567 > Total force = 0.004110 Total SCF correction = 0.009995 > Total force = 0.001633 Total SCF correction = 0.012211 > Total force = 0.001412 Total SCF correction = 0.019146 > Total force = 0.001607 Total SCF correction = 0.021538 > Total force = 0.001555 Total SCF correction = 0.012259 > Total force = 0.001361 Total SCF correction = 0.012868 > Total force = 0.001432 Total SCF correction = 0.013882 > Total force = 0.001343 Total SCF correction = 0.011201 > Total force = 0.001422 Total SCF correction = 0.013635 > Total force = 0.001369 Total SCF correction = 0.005947 > Total force = 0.001317 Total SCF correction = 0.011391 > Total force = 0.001485 Total SCF correction = 0.006279 > Total force = 0.001351 Total SCF correction = 0.014118 > Total force = 0.001475 Total SCF correction = 0.011927 > > the input file > > calculation = "relax", > title='scf BaOPtAl big slab 1 001' > restart_mode="from_scratch", > prefix="BaOPtAlSlabMeth", > pseudo_dir ="/spin/home/mnunez/pwcheetah/pseudo/", > outdir="/tmp/work/mnunez/BaOPtAlSlabMethod/", > forc_conv_thr = 1.0d-4 > etot_conv_thr = 1.0d-5 > tstress = .true., > tprnfor = .true. > / > > ibrav = 6, > celldm(1) =7.297, > celldm(3) = 16.9397, > nat = 42, > ntyp = 4, > nbnd=230, > ecutwfc =35, > ecutrho=245, > occupations ='smearing', > smearing='gaussian', > degauss=0.008 > / > mixing_mode= 'local-TF' > diagonalization= 'cg' > mixing_beta = 0.3, > mixing_ndim = 11, > conv_thr = 1.0d-4 > / > > upscale=11 > / > ATOMIC_SPECIES > O 15.9994 O.pz-rrkjus.UPF > Ba 137.327 Ba.vdb.UPF > Pt 195.078 Pt.pz-rrkjus.UPF > Al 26.981538 Al.pz-vbc.UPF > ATOMIC_POSITIONS > Pt 0.5 0.5 -5.843889151 > Pt 0.0 0.0 -5.841443397 > Pt 0.5 0.0 -5.341181221 > Pt 0.0 0.5 -5.341181221 > Pt 0.5 0.5 -4.831963549 > Pt 0.0 0.0 -4.829809502 > Pt 0.5 0.0 -4.316032074 > Pt 0.0 0.5 -4.316032074 > Pt 0.5 0.5 -3.800183390 > Pt 0.0 0.0 -3.799129595 > Pt 0.5 0.0 -3.250938002 > Pt 0.0 0.5 -3.250938002 > Al 0.5 0.5 -2.892741738 > Al 0.0 0.0 -2.774954863 > Ba 0.5 0.5 -2.105588663 > O0.0 0.0 -2.318966082 > Ba 0.0 0.0 -1.375247423 > O0.5 0.5 -1.434073949 > Ba 0.5 0.5 -0.681716547 > O0.0 0.0 -0.728523986 > Ba 0.0 0.0 0.025502608 > O0.5 0.5 -0.009862356 > Ba 0.5 0.5 0.726855678 > O0.0 0.0 0.705024595 > Ba 0.0 0.0 1.435097711 > O0.5 0.5 1.393104543 > Ba 0.5 0.5 2.115982686 > O0.0 0.0 2.118086625 > Pt 0.5 0.5 2.836917653 > Pt 0.0 0.0 2.696183926 > Pt 0.5 0.0 3.298956976 > Pt 0.0 0.5 3.298956976 > Pt 0.5 0.5 3.810364151 > Pt 0.0 0.0 3.819965483 > Pt 0.5 0.0 4.332138351 > Pt 0.0 0.5 4.332138351 > Pt 0.5
