[Pw_forum] Display of forces in a pure scf run

do the displayed values represent if only a scf calculation is performed and the ionic coordinates are not allowed to change? Thanks for your time. -- Cristian Degli Esposti Boschi CNR-IMM, Sezione di Bologna, via Gobetti, 101, 40129, Bologna, Italia tel. ++39 051 6399152, fax ++39 051 6399216

[Pw_forum] Display of forces in a pure scf run

of the ionic potential is chosen. Am I right? Thanks for still devoting time to this... -- Cristian Degli Esposti Boschi CNR-IMM, Sezione di Bologna, via Gobetti, 101, 40129, Bologna, Italia tel. ++39 051 6399152, fax ++39 051 6399216 degliesposti -AT- bo.imm.cnr.it

[Pw_forum] Choice of irreducible representations with ph.x

version issue? Thanks a lot for your help and time. -- _______ Cristian Degli Esposti Boschi CNR, CNISM, Unita' di Ricerca di Bologna, c/o Dipartimento di Fisica, Universita' di Bologna viale Berti-Pichat, 6/2, 40127, Bologna, Italia tel. ++39 051 20951

[Pw_forum] Compilation of QE 4.3.2 on (grid) cluster with OpenMPI / OpenMP

5.4 x86_64 with gcc 4.1.2 and openmpi-1.4-4 Does anyone have suggestions on how to fix these errors? Thanks for your time. Cristian Degli Esposti Boschi CNR-IMM, Sezione di Bologna, via Gobetti, 101, 40129, Bologna, Italia tel. ++39 051 6399152, fax ++39 051 6399216 degliesposti

[Pw_forum] Minor problem in tests and cptests scripts for QE 4.3

-cp.x.j because they are not defined in each input file. Am I missing something or is it a minor problem with the scripts? Thanks for your time, Cristian Degli Esposti Boschi CNR-IMM, Sezione di Bologna, via Gobetti, 101, 40129, Bologna, Italia tel. ++39 051 6399152, fax ++39 051 6399216

[Pw_forum] Units in dynamical matrix files

to pass from the amu values to those reported at the beginning of the dynamical matrix file. Am I right? Why the 1/2 factor? And what are the typical units used for force constants? Thanks a lot. Cristian -- ___ Cristian Degli Esposti Boschi CNR, CNISM

[Pw_forum] Additional informations about XSpectra

-- ___ Cristian Degli Esposti Boschi CNR, CNISM, Unita' di Ricerca di Bologna, c/o Dipartimento di Fisica, Universita' di Bologna viale Berti-Pichat, 6/2, 40127, Bologna, Italia tel. ++39 051 2095114 fax ++39 051 2095113 e-mail: cristian.degliesposti -AT- unibo.it web:http://www.df.unibo.it

[Pw_forum] Additional informations about XSpectra - Peaks at negative energies?

t; file (input variable ef_r in the input_xspectra namelist. This means > that if you do not specify the Fermi level then ef_r=0.0 and > they are referred to the energy zero of the preliminary scf run. -- ___________ Cristian Degli Esposti Boschi CNR, CNISM,

[Pw_forum] Installing QE 4.0.5 on Mac Pro 64-bit and gfortran

e to the difference in pointer size >vs. the default integer size compared to 32-bit mode. So, where and how should I fix the pointer size vs. the default integer size? Thanks again. Cristian -- ___ Cristian Degli Esposti Boschi CNR, CNISM,

[Pw_forum] QE 4.0.5 64-bit serial installed on Mac Pro with gcc 4.3.3 and gfortran

FFLAGS_NOOPT = -O0 -m64 (I use lapack shipped with the QE package). Hope this helps and thanks for all the suggestions. Cristian -- ___________ Cristian Degli Esposti Boschi CNR, CNISM, Unita' di Ricerca di Bologna, c/o Dipartimento di Fisica, Uni

[Pw_forum] Problems with XSpectra code

cts; it's just to try... So, what could it be the cause of the "xiabs" error above? Thanks for your time. Cristian _______ Cristian Degli Esposti Boschi CNR, CNISM, Unita' di Ricerca di Bologna, c/o Dipartimento di Fisica, Universita' di Bologn

[Pw_forum] Question on last line of XSpectra input file

, for instance Gamma or a list of points with weights? I hope the question is clear. Thanks for your time. Cristian -- ___ Cristian Degli Esposti Boschi CNR, CNISM, Unita' di Ricerca di Bologna, c/o Dipartimento di Fisica, Universita' di Bologna viale Bert

[Pw_forum] greetintgs

ogique 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 -- ___ Cristian Degli Esposti Boschi CNR

[Pw_forum] Choice of irreducible representations with ph.x

731247148 O -0.017672814 0.0 -2.897017310 H -2.113804696 0.0 2.562350854 H2.100245178 0.0 2.539608359 H1.339496592 0.0 4.980002249 H -1.211591117 0.0 5.192219697 K_POINTS 1 0.0 0.0 0.0 1.0 -- _________

[Pw_forum] Choice of pseudpotential (d orbitals for Fe)

or Fe does not seem to include explicitly d orbitals. Are there other sources of pseudopotentials? Thanks in advance for any help. Cristian ___ Cristian Degli Esposti Boschi CNR, CNISM, Unita' di Ricerca di Bologna, c/o Dipartimento di Fisica, Universita'

[Pw_forum] Quantum Espresso (4.3.2) and pure openmp runs

rocess now uses 1000 % CPU time, as if it were "parallelised" over 10 threads. Is this real? Is there some kind of default when pw.x is invoked? If so, how is openmp parallelism exploited by QE? Thanks for your time and support. -- Cristian Degli Esposti Boschi CNR-IMM, Sezione di Bolog

[Pw_forum] Quantum Espresso (4.3.2) and pure openmp runs (Axel Kohlmeyer)

Thanks for the reply regarding pure OpenMP runs, it clarifies a lot. -- Cristian Degli Esposti Boschi CNR-IMM, Sezione di Bologna, via Gobetti, 101, 40129, Bologna, Italia tel. ++39 051 6399152, fax ++39 051 6399216 email: degliesposti -AT- bo.imm.cnr.it web: www.bo.imm.cnr.it/site/staff

[Pw_forum] Bond-order-corrected (or BOLS) pseudopotentials

We would like to understand better the so-called bond order length strength (BOLS) correlation approach [Chang Q. Sun an co-workers, basic ref. is Prog. Solid. State Chem. 35, pag. 1 (2007)] to structures with under-coordinated atoms (surfaces, ribbons, rods, etc.) Sometimes it is stated that

[Pw_forum] Bond-order-corrected (or BOLS) pseudopotentials

Sorry for forgetting it in my previous post; my affiliation (now) is: Cristian Degli Esposti Boschi CNR-IMM, Sezione di Bologna, via Gobetti, 101, 40129, Bologna, Italia

[Pw_forum] two conventions in postprocessing pp.x

is there a multiplicative factor e=sqrt(2) (electric charge) or not? iflag = 0: does the sperichal average include a normalization factor 1/(4 pi) or not? Alternatively, we may check the appropriate code: which one? Thanks a lot for your time. -- Cristian Degli Esposti Boschi CNR-IMM, Sezione di Bologna, via

[Pw_forum] compatibility between pseudopotential choice and input_dft token

mt_fhi.UPF in my case)? The same with input_dft="vdw-df-c09" or "vdw-df2-c09" ? Thanks in advance for any help. Have a nice weekend. Cristian -- Cristian Degli Esposti Boschi CNR-IMM, Sezione di Bologna, via Gobetti, 101, 40129, Bologna, Italia tel. ++39 051 6399152, fax ++39 0

[Pw_forum] compatibility between pseudopotential choice and input_dft token

uot;Any further DFT definition will be discarded", and I wonder what it means exactly... Thanks again for your time. Cristian -- Cristian Degli Esposti Boschi CNR-IMM, Sezione di Bologna, via Gobetti, 101, 40129, Bologna, Italia tel. ++39 051 6399152, fax ++39 051 6399216 email: degliesposti -AT- bo.imm.cnr.it web: www.bo.imm.cnr.it/site/staff/personal_pages/degliesposti/

[Pw_forum] compatibility between pseudopotential choice and input_dft token

how up differences due to the fact that they were built using different xc schemes; am I right? If so, sorry for the somehow silly question and thanks again. Cristian -- Cristian Degli Esposti Boschi CNR-IMM, Sezione di Bologna, via Gobetti, 101, 40129, Bologna, Italia tel. ++39 051

[Pw_forum] Mean internal potential for e-microscopy

wave full potential*. Why should one use PAW? In which sense full potentials? Aren't Pseudos sufficient? Thanks a lot for your time. -- Cristian Degli Esposti Boschi CNR-IMM, Sezione di Bologna, via Gobetti, 101, 40129, Bologna, Italia tel. ++39 051 6399152, fax ++39 051 6399216 email: de

[Pw_forum] Error in routine read_rho_xml

the charge-density.dat file or even the file vdW_kernel_table cannot be read, despite the fact that I can correctly list them using the path specified in the error lines and that I set all the r/w permissions on the decompressed directory. Any clues? Thanks for your time, Cristian Degli Esposti

[Pw_forum] XSpectra - tail of the spectrum falling relatively quickly

his. Hope this helps. Cristian -- Cristian Degli Esposti Boschi CNR-IMM, Sezione di Bologna, via Gobetti, 101, 40129, Bologna, Italia tel. ++39 051 6399152, fax ++39 051 6399216 email: degliesposti -AT- bo.imm.cnr.it web: www.bo.imm.cnr.it/site/staff/personal_pages/degliesposti/

Re: [Pw_forum] The unit of potential (??)

ential by pp.x (iflag = 3, output_format = 5), I like >to know what is the unit of the potential, and how to convert to the >unit with eV. >Thank you in advance. >Evan >USC, China -- Cristian Degli Esposti Boschi CNR-IMM, Sezione di Bologna, via Gobetti, 101, 40129, Bologna,

[Pw_forum] Fwd: PhD opportunities at SIMaP, Grenoble

Sorry for possibile double postings about the positions below. --- Cristian Degli Esposti Boschi CNR-IMM, Sezione di Bologna, via Gobetti, 101, 40129, Bologna, Italia tel. ++39 051 6399152, fax ++39 051 6399216 email: degliesposti -AT- bo.imm.cnr.it web: www.bo.imm.cnr.it/unit/users

[Pw_forum] Errors in last step of GW calculations with GWL

and frequency grids, we get either FCN: MAXN TOO SMALL or Routine fit_multipole: chi1 > chi0 but we haven't found clues in the documentation to get rid of these errors. Any help? Thanks for your time -- Cristian Degli Esposti Boschi CNR-IMM, Sezione di Bologna, via Gobetti, 101, 40129, Bolo