[Pw_forum] problem with kband and kpoint in pp.x
Hello pwscf users, I want to study |psi|^2 by pp.x, but I don't know how can I choose?good numbers for kpoint and kband? please help me. with the best regards? Farzad Molani, Ph.D Student, Department of Theoretical Physical Chemistry, K. N. Toosi University of Technology, Tehran, Iran. Tel.: 009891 4442 3308 Tel.: 009821 2306 4280 Fax: 009821 2285 3650 Web: http://www.chem.kntu.ac.ir/~sjalili:/ -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120109/143456a6/attachment.htm
[Pw_forum] query on k-points with MP
Dear users, I am doing some scf calculations with K-points specified by the Monkhorst-Pack grid scheme. In the output file, only the k-points in the IBZ are shown. Is there any way i can see all the K-points in the entire BZ? I just want to make sure certain K points are included. Thanks Ajit
[Pw_forum] md calculation and constraints in 4.3.2
On Mon, 2012-01-09 at 17:57 +0100, Jean-Roch Huntzinger wrote: > It works (patch attached for convenience). > [...] Should I file a bug report ? I can fix it. Than you P. -- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
[Pw_forum] bct_cell
i want to find the vibrational energy of a bct_cell so i need tetra hedra file my c/a=.9 for this how can i find the vertex of cordinates i have seen in the tetrahedra in put of bct cell in QHA code given so how i can calculate my triinp_bct file my question is how can i find the vertex by xcrysden -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120109/9c9e99e5/attachment.htm
[Pw_forum] Understanding Co psp (by Dr. Andrea Dal Corso) from QE website
On Mon, 2012-01-09 at 11:50 -0500, Chan-Woo Lee wrote: > My question is that E_pseu are identical for each L projector. they aren't. Most likely the file was written by an old version of the tomic code that didn't save all the needed info P. -- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
[Pw_forum] md calculation and constraints in 4.3.2
On Monday, January 09, 2012 16:25:41 Paolo Giannozzi wrote: > may I suggest experiment instead of theory? Sure ! > replace the above check > with a weaker one > > IF ( lbfgs .OR. lmovecell ) CALL errore( 'iosys', & > 'constraints only with fixed-cell dynamics', 1 ) > > and please report if it works or not. It works (patch attached for convenience). And with xcrysden animation, at first sight the constraints seem fulfilled, thank you ! Should I file a bug report ? And thank you also for the additional explanations. Best regards, Jean-Roch Huntzinger -- L2C/SMC UMR 5221 - Universit? Montpellier 2, CNRS case courrier 074 34095 Montpellier cedex 5 tel: 04 67 14 41 38 fax: 04 67 14 37 60 -- next part -- A non-text attachment was scrubbed... Name: verlet_input.f90.patch Type: text/x-patch Size: 497 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20120109/40f7190c/attachment.bin
[Pw_forum] md calculation and constraints in 4.3.2
On Mon, 2012-01-09 at 15:53 +0100, Jean-Roch Huntzinger wrote: > in PW/input.f90 there is, line 1436 : > IF ( lconstrain ) THEN > IF ( .NOT. ldamped .OR. lmovecell ) CALL errore( 'iosys', & > 'constraints only with damped dynamics and fixed cell', 1 ) > > which seems to forbid constraints with verlet ? may I suggest experiment instead of theory? replace the above check with a weaker one IF ( lbfgs .OR. lmovecell ) CALL errore( 'iosys', & 'constraints only with fixed-cell dynamics', 1 ) and please report if it works or not. > Note: changing 'verlet' to 'langevin' yields the same error, "langevin" is a poorly documented unmaintained option > And actually ldamped is not defined for 'md' calculations because it is used for minimization, not MD. There are two algorithms for minimization, BFGS (no constraints) and damped Verlet (constraints implemented) P. -- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
[Pw_forum] md calculation and constraints in 4.3.2
Dear all, Are 'md' calculations compatible with constraints in 4.3.2 ? The following error occurs : "constraints only with damped dynamics and fixed cell" (in acetylene.out attached) with qe-4.3.2, following the nice hands-on tutorial, relaxation part, at http://www.fisica.uniud.it/~giannozz/QE-Tutorial/ using the modified input acetylene-SHAKE_mod.in (attached) (modified because the format seems to have changed a little since the writing of the tutorial) But the INPUT_PW.html says that CONSTRAINTS is an "Optional card, used for constrained dynamics or constrained optimisations (only if ion_dynamics='damp' or 'verlet', variable-cell excepted)" This is also supported by CASE ( calculation = 'md' ) 'verlet' : (default) use Verlet algorithm to integrate Newton's equation. For constrained dynamics, see CONSTRAINTS card So constraints should work with md and verlet ? but in PW/input.f90 there is, line 1436 : IF ( lconstrain ) THEN IF ( .NOT. ldamped .OR. lmovecell ) CALL errore( 'iosys', & 'constraints only with damped dynamics and fixed cell', 1 ) which seems to forbid constraints with verlet ? (This has been introduced in Revision 7099 ) Note: changing 'verlet' to 'langevin' yields the same error, And actually ldamped is not defined for 'md' calculations (ibid, lines 372-393) Should 'md' calculations really work with constraints or not ? Or am I missing anything ? Best regards, Jean-Roch Huntzinger -- L2C/SMC UMR 5221 - Universit? Montpellier 2, CNRS case courrier 074 34095 Montpellier cedex 5 tel: 04 67 14 41 38 fax: 04 67 14 37 60 -- next part -- &CONTROL calculation = 'md' , restart_mode = 'restart' , pseudo_dir = './' , nstep = 50 , dt = 10.D0 , / &SYSTEM ibrav = 1, celldm(1) = 10.D0, nat = 4, ntyp = 2, ecutwfc = 24.0D0 , ecutrho = 144.0D0 , nosym = .true. , occupations = 'smearing' , degauss = 0.01D0 , smearing = 'gaussian' , / &ELECTRONS conv_thr = 1.D-7 , mixing_beta = 0.5D0 , / &IONS ion_dynamics = 'verlet' , pot_extrapolation = 'second_order' , wfc_extrapolation = 'second_order' , / ATOMIC_SPECIES H1.0 H.US_PBE.RRKJ3.UPF C 12.0 C.US_PBE.RRKJ3.UPF ATOMIC_POSITIONS bohr C 0.00.00.00 0 0 C 2.10.00.0 H -1.60.40.0 H 3.6 -0.40.0 K_POINTS gamma CONSTRAINTS 3 1e-8 'planar_angle' 1 2 4 'distance' 1 3 'distance' 2 4 -- next part -- Program PWSCF v.4.3.2 starts on 8Jan2012 at 2:15:46 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org";, in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 4 Max angular momentum in pseudopotentials (lmaxx) = 3 Waiting for input... Reading input from stdin Reading 3 constraints; tolerance:0.00 1) planar angle between atoms: 1 2 4 2) distance between atoms: 1 3 3) distance between atoms: 2 4 file H.US_PBE.RRKJ3.UPF: wavefunction(s) 1S renormalized file C.US_PBE.RRKJ3.UPF: wavefunction(s) 2S 2P renormalized %% from iosys : error # 1 constraints only with damped dynamics and fixed cell %% stopping ...
[Pw_forum] Relation between cell magnetization and atomic magnetization in the non-collinear calculation
Dear Giovani, the unit cell is not 100% filled by the atom-centered spheres where the quantities of your interest are computed. Notice that also the sum of the atomic charges (11) is different than the cell one (16?). For information about such spheres, you might want to have a look in the output file to something like: Generating pointlists ... new r_m : 0.3457 (alat units) 1.8649 (a.u.) for type1 and the subroutine in PW/make_pointlists.f90. From that file: ! This initialization is needed in order to integrate charge (or ! magnetic moment) in a sphere around the atomic positions. ! This can be used to simply monitor these quantities during the scf ! cycles or in order to calculate constrains on these quantities. ! ! If the integration radius r_m is not provided in input, it is ! calculated here. The integration is a sum over all points in real ! space with the weight 1, if they are closer than r_m to an atom ! and 1 - (distance-r_m)/(0.2*r_m) if r_m Dear PW-Users, > > While performing a test calculation for a non-collinear Fe2 dimer > without spin-orbit, I get the following results (just printing the > relevant part): > > > == > atom number1 relative position :0.1234 0. 0. > charge : 5.500331 > magnetization : 0.000.002.549039 > magnetization/charge:0.000.000.463434 > polar coord.: r, theta, phi [deg] : 2.5490390.00 > 360.00 > > > == > > > == > atom number2 relative position :0.0001 0. 0. > charge : 5.500187 > magnetization : 0.000.002.548980 > magnetization/charge:0.000.000.463435 > polar coord.: r, theta, phi [deg] : 2.5489800.00 > 360.00 > > > == > > (little more output here, then) > > total magnetization = 0.00 0.00 6.00 Bohr mag/cell > absolute magnetization= 6.36 Bohr mag/cell > > > The cell magnetization prints 6.0 Bohr/cell, which is the expected > result. However, the atomic magnetization prints 2.549039 + 2.548980 ~ > 5.10 mB. > > I'm wondering: why is not the atomic magnetization sum equal (or very > close to) the cell magnetization? If needed, the input file is attached. > > Thanks in advance. > > Giovani Faccin > UFMS / Brazil > > > > > > > > > Giovani > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- Guido Fratesi Dipartimento di Scienza dei Materiali Universita` degli Studi di Milano-Bicocca via Cozzi 53, 20125 Milano, Italy
[Pw_forum] phonon frenquecies convergences
thank you. On 1/9/12, Paolo Giannozzi wrote: > On Mon, 2012-01-09 at 10:11 +, hichem bouderba wrote: > >> Suppose that one performs a convergence study for just one q-point >> (say Gamma for example), is it reasonable to expect that results will >> be reliable for other q-points ? > > if you check convergence wrt cutoff, or wrt k-points in insulators, > I would say it is reliable. Convergence wrt k-points may be very > tricky in metals, though, due to the presence of Kohn anomalies. > >> Does the last line mean : >> (a) Do not use it with non cubic symmetries. >> (b) One may use it, but results should be carefully checked for >> eventual problems. In this case, wath kind of problems one may expect. > > no major problems, I think: the DOS close to Gamma may be inaccurate > > P. > > -- > Paolo Giannozzi, IOM-Democritos and University of Udine, Italy > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Mr. Hichem Bouderba d?partement de physique Universit? de Batna Alg?rie
[Pw_forum] Relation between cell magnetization and atomic magnetization in the non-collinear calculation
Dear Guido, Thank you very much! Giovani 2012/1/9 Guido Fratesi > Dear Giovani, > > the unit cell is not 100% filled by the atom-centered spheres where the > quantities of your interest are computed. Notice that also the sum of > the atomic charges (11) is different than the cell one (16?). > > For information about such spheres, you might want to have a look in the > output file to something like: > > Generating pointlists ... > new r_m : 0.3457 (alat units) 1.8649 (a.u.) for type1 > > and the subroutine in PW/make_pointlists.f90. From that file: > > ! This initialization is needed in order to integrate charge (or > ! magnetic moment) in a sphere around the atomic positions. > ! This can be used to simply monitor these quantities during the scf > ! cycles or in order to calculate constrains on these quantities. > ! > ! If the integration radius r_m is not provided in input, it is > ! calculated here. The integration is a sum over all points in real > ! space with the weight 1, if they are closer than r_m to an atom > ! and 1 - (distance-r_m)/(0.2*r_m) if r_m > HTH, > Guido > > Il 01/09/2012 01:49 PM, Giovani Faccin ha scritto: > > Dear PW-Users, > > > > While performing a test calculation for a non-collinear Fe2 dimer > > without spin-orbit, I get the following results (just printing the > > relevant part): > > > > > > > == > > atom number1 relative position :0.1234 0. 0. > > charge : 5.500331 > > magnetization : 0.000.002.549039 > > magnetization/charge:0.000.000.463434 > > polar coord.: r, theta, phi [deg] : 2.5490390.00 > > 360.00 > > > > > == > > > > > == > > atom number2 relative position :0.0001 0. 0. > > charge : 5.500187 > > magnetization : 0.000.002.548980 > > magnetization/charge:0.000.000.463435 > > polar coord.: r, theta, phi [deg] : 2.5489800.00 > > 360.00 > > > > > == > > > > (little more output here, then) > > > > total magnetization = 0.00 0.00 6.00 Bohr mag/cell > > absolute magnetization= 6.36 Bohr mag/cell > > > > > > The cell magnetization prints 6.0 Bohr/cell, which is the expected > > result. However, the atomic magnetization prints 2.549039 + 2.548980 ~ > > 5.10 mB. > > > > I'm wondering: why is not the atomic magnetization sum equal (or very > > close to) the cell magnetization? If needed, the input file is attached. > > > > Thanks in advance. > > > > Giovani Faccin > > UFMS / Brazil > > > > > > > > > > > > > > > > > > Giovani > > > > > > ___ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > -- > Guido Fratesi > > Dipartimento di Scienza dei Materiali > Universita` degli Studi di Milano-Bicocca > via Cozzi 53, 20125 Milano, Italy > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120109/66b439e5/attachment.htm
[Pw_forum] problem of installation make: *** [libiotk] Error 2
remove all *.o *.a *.mod files in iotk/src/ -- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
[Pw_forum] problem of installation make: *** [libiotk] Error 2
On Mon, 2012-01-09 at 11:19 +, sufyan wrote: > thank you for time ,i have ifort > but when i do this i have > home/sufyan2020/qs/espresso-4.3/S3DE/iotk/src/iotk_attr.spp:141: undefined > reference to `_gfortran_st_write' make clean ./configure --disable-parallel P. -- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
[Pw_forum] phonon frenquecies convergences
On Mon, 2012-01-09 at 10:11 +, hichem bouderba wrote: > Suppose that one performs a convergence study for just one q-point > (say Gamma for example), is it reasonable to expect that results will > be reliable for other q-points ? if you check convergence wrt cutoff, or wrt k-points in insulators, I would say it is reliable. Convergence wrt k-points may be very tricky in metals, though, due to the presence of Kohn anomalies. > Does the last line mean : > (a) Do not use it with non cubic symmetries. > (b) One may use it, but results should be carefully checked for > eventual problems. In this case, wath kind of problems one may expect. no major problems, I think: the DOS close to Gamma may be inaccurate P. -- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
[Pw_forum] problem of installation make: *** [libiotk] Error 2
On Mon, 2012-01-09 at 11:01 +, sufyan wrote: > mpif90 -g -o iotk_print_kinds.x iotk_print_kinds.o libiotk.a > /usr/lib64/gcc/x86_64-suse-linux/4.4/../../../../x86_64-suse-linux/bin/ld: > cannot find -lmpi_f90 apparently you have a parallel compiler that looks good enough to be accepted by configure, but it is not properly installed, or in any event, it doesn't work properly for fortran 90. Use "./configure --disable-parallel" P. -- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
[Pw_forum] Understanding Co psp (by Dr. Andrea Dal Corso) from QE website
Thank you for your reply, Prof. Giannozzi. I will only focus on non-spin-orbit psp for now. While you explained that for two projectors,"typically", one is the bound state, the other is for some suitably chosen energy. My question is that E_pseu are identical for each L projector. For instance, two 4p projectors are identical. Also, two 3d projectors are identical except their different occupations (8.00 and 0.0 respectively). Is this normal? Two projectors with same E level? nl pn l occ RcutRcut USE pseu 4S 1 0 1.00 2.200 2.500 0.000 4S 1 0 0.00 2.200 2.500 0.000 4P 2 1 0.00 2.400 2.600 0.000 4P 2 1 0.00 2.400 2.600 0.000 3D 3 2 8.00 1.500 2.100 0.000 3D 3 2 0.00 1.500 2.100 0.000 Thank you for your help in advance. Chan-Woo --- Chan-Woo Lee, Ph.D. Postdoctoral Research Associate Room 265 Department of Chemistry University of Pennsylvania 231 South 34th Street Philadelphia, PA 19104-6323 Phone: 1-215-898-3564 (Office) Email: leechanw at sas.upenn.edu / cwandtj at gmail.com -Original Message- From: pw_forum-bounces at pwscf.org [mailto:pw_forum-boun...@pwscf.org] On Behalf Of Paolo Giannozzi Sent: Monday, January 09, 2012 5:21 AM To: PWSCF Forum Subject: Re: [Pw_forum] Understanding Co psp (by Dr. Andrea Dal Corso) from QE website On Sun, 2012-01-08 at 17:03 -0500, Chan-Woo Lee wrote: > can anyone explain me why we have multiple lines 4s, 4p, and 3d > sometimes identical occ but sometimes different occ (..)? > For Co.rel-pz-n-rrkjus.UPF, rel = with spin orbit > nl pn l occ RcutRcut US E pseu > 4S 1 0 1.00 2.200 2.500 -0.33855297011 > 4S 1 0 0.00 2.200 2.500 -0.06831336257 two L=0 projectors: one generated starting from a bound 4S state at its energy, the other from an unbound state at an energy given in input > 4P 2 1 0.00 2.400 2.600 -0.06564055631 > 4P 2 1 0.00 2.400 2.600 -0.33727583802 > 4P 2 1 0.00 2.400 2.600 -0.32443820910 > 4P 2 1 0.00 2.400 2.600 0.100 As above for L=1, but now there are J=1/2 and J=3/2 projectors > 3D 3 2 4.00 1.500 2.100 -0.33733396598 > 3D 3 2 0.00 1.500 2.100 -0.430 > 3D 3 2 4.00 1.500 2.100 -0.32449570554 > 3D 3 2 0.00 1.500 2.100 -0.430 As above for L=2 (occupations of reference state: 4 electrons om J=3/2, 4 electrons in J=5/2 states) > For Co.pbe-nd-rrkjus.UPF, no spin orbit > nl pn l occ RcutRcut US E pseu > 4S 1 0 1.00 2.200 2.500 0.000 > 4S 1 0 0.00 2.200 2.500 0.000 > 4P 2 1 0.00 2.400 2.600 0.000 > 4P 2 1 0.00 2.400 2.600 0.000 > 3D 3 2 8.00 1.500 2.100 0.000 > 3D 3 2 0.00 1.500 2.100 0.000 two L=0, two L=1, two L=2 projectors. Typically, one is the bound state, the other is for some suitably chosen energy P. -- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy ___ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum
[Pw_forum] problem of installation make: *** [libiotk] Error 2
thanks it install without any problem 2012/1/9 sufyan > Dear Paolo Giannozzi > thank you for time ,i have ifort > but when i do this i have > home/sufyan2020/qs/espresso-4.3/S3DE/iotk/src/iotk_attr.spp:141: undefined > reference to `_gfortran_st_write' > /home/sufyan2020/qs/espresso-4.3/S3DE/iotk/src/iotk_attr.spp:141: > undefined reference to `_gfortran_transfer_real' > /home/sufyan2020/qs/espresso-4.3/S3DE/iotk/src/iotk_attr.spp:141: > undefined reference to `_gfortran_st_write_done' > /home/sufyan2020/qs/espresso-4.3/S3DE/iotk/src/iotk_attr.spp:146: > undefined reference to `_gfortran_adjustl' > /home/sufyan2020/qs/espresso-4.3/S3DE/iotk/src/iotk_attr.spp:146: > undefined reference to `_gfortran_string_trim' > /home/sufyan2020/qs/espresso-4.3/S3DE/iotk/src/iotk_attr.spp:146: > undefined reference to `_gfortran_concat_string' > /home/sufyan2020/qs/espresso-4.3/S3DE/iotk/src/iotk_attr.spp:146: > undefined reference to `_gfortran_os_error' > /home/sufyan2020/qs/espresso-4.3/S3DE/iotk/src/iotk_attr.spp:146: > undefined reference to `_gfortran_runtime_error' > > make[2]: *** [iotk_print_kinds.x] Error 1 > make[2]: Leaving directory `/home/sufyan2020/qs/espresso-4.3/S3DE/iotk/src' > make[1]: *** [libiotk] Error 2 > make[1]: Leaving directory `/home/sufyan2020/qs/espresso-4.3/extlibs' > make: *** [libiotk] Error 2 > > > 2012/1/9 Paolo Giannozzi > >> On Mon, 2012-01-09 at 11:01 +, sufyan wrote: >> >> > mpif90 -g -o iotk_print_kinds.x iotk_print_kinds.o libiotk.a >> > >> /usr/lib64/gcc/x86_64-suse-linux/4.4/../../../../x86_64-suse-linux/bin/ld: >> cannot find -lmpi_f90 >> >> apparently you have a parallel compiler that looks good enough to be >> accepted by configure, but it is not properly installed, or in any >> event, it doesn't work properly for fortran 90. Use >> "./configure --disable-parallel" >> >> P. >> >> -- >> Paolo Giannozzi, IOM-Democritos and University of Udine, Italy >> >> >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> > > -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120109/7235e5ec/attachment.htm
[Pw_forum] problem of installation make: *** [libiotk] Error 2
Dear Paolo Giannozzi thank you for time ,i have ifort but when i do this ./configure --disable-parallel i have this home/sufyan2020/qs/espresso-4. 3/S3DE/iotk/src/iotk_attr.spp:141: undefined reference to `_gfortran_st_write' /home/sufyan2020/qs/espresso-4.3/S3DE/iotk/src/iotk_attr.spp:141: undefined reference to `_gfortran_transfer_real' /home/sufyan2020/qs/espresso-4.3/S3DE/iotk/src/iotk_attr.spp:141: undefined reference to `_gfortran_st_write_done' /home/sufyan2020/qs/espresso-4.3/S3DE/iotk/src/iotk_attr.spp:146: undefined reference to `_gfortran_adjustl' /home/sufyan2020/qs/espresso-4.3/S3DE/iotk/src/iotk_attr.spp:146: undefined reference to `_gfortran_string_trim' /home/sufyan2020/qs/espresso-4.3/S3DE/iotk/src/iotk_attr.spp:146: undefined reference to `_gfortran_concat_string' /home/sufyan2020/qs/espresso-4.3/S3DE/iotk/src/iotk_attr.spp:146: undefined reference to `_gfortran_os_error' /home/sufyan2020/qs/espresso-4.3/S3DE/iotk/src/iotk_attr.spp:146: undefined reference to `_gfortran_runtime_error' make[2]: *** [iotk_print_kinds.x] Error 1 make[2]: Leaving directory `/home/sufyan2020/qs/espresso-4.3/S3DE/iotk/src' make[1]: *** [libiotk] Error 2 make[1]: Leaving directory `/home/sufyan2020/qs/espresso-4.3/extlibs' make: *** [libiotk] Error 2 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120109/fa0aae44/attachment-0001.htm
[Pw_forum] Understanding Co psp (by Dr. Andrea Dal Corso) from QE website
On Sun, 2012-01-08 at 17:03 -0500, Chan-Woo Lee wrote: > can anyone explain me why we have multiple lines 4s, 4p, > and 3d sometimes identical occ but sometimes different occ (..)? > For Co.rel-pz-n-rrkjus.UPF, rel = with spin orbit > nl pn l occ RcutRcut US E pseu > 4S 1 0 1.00 2.200 2.500 -0.33855297011 > 4S 1 0 0.00 2.200 2.500 -0.06831336257 two L=0 projectors: one generated starting from a bound 4S state at its energy, the other from an unbound state at an energy given in input > 4P 2 1 0.00 2.400 2.600 -0.06564055631 > 4P 2 1 0.00 2.400 2.600 -0.33727583802 > 4P 2 1 0.00 2.400 2.600 -0.32443820910 > 4P 2 1 0.00 2.400 2.600 0.100 As above for L=1, but now there are J=1/2 and J=3/2 projectors > 3D 3 2 4.00 1.500 2.100 -0.33733396598 > 3D 3 2 0.00 1.500 2.100 -0.430 > 3D 3 2 4.00 1.500 2.100 -0.32449570554 > 3D 3 2 0.00 1.500 2.100 -0.430 As above for L=2 (occupations of reference state: 4 electrons om J=3/2, 4 electrons in J=5/2 states) > For Co.pbe-nd-rrkjus.UPF, no spin orbit > nl pn l occ RcutRcut US E pseu > 4S 1 0 1.00 2.200 2.500 0.000 > 4S 1 0 0.00 2.200 2.500 0.000 > 4P 2 1 0.00 2.400 2.600 0.000 > 4P 2 1 0.00 2.400 2.600 0.000 > 3D 3 2 8.00 1.500 2.100 0.000 > 3D 3 2 0.00 1.500 2.100 0.000 two L=0, two L=1, two L=2 projectors. Typically, one is the bound state, the other is for some suitably chosen energy P. -- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
[Pw_forum] problem of installation make: *** [libiotk] Error 2
Dear Paolo Giannozzi thank you for time ,i have ifort but when i do this i have home/sufyan2020/qs/espresso-4.3/S3DE/iotk/src/iotk_attr.spp:141: undefined reference to `_gfortran_st_write' /home/sufyan2020/qs/espresso-4.3/S3DE/iotk/src/iotk_attr.spp:141: undefined reference to `_gfortran_transfer_real' /home/sufyan2020/qs/espresso-4.3/S3DE/iotk/src/iotk_attr.spp:141: undefined reference to `_gfortran_st_write_done' /home/sufyan2020/qs/espresso-4.3/S3DE/iotk/src/iotk_attr.spp:146: undefined reference to `_gfortran_adjustl' /home/sufyan2020/qs/espresso-4.3/S3DE/iotk/src/iotk_attr.spp:146: undefined reference to `_gfortran_string_trim' /home/sufyan2020/qs/espresso-4.3/S3DE/iotk/src/iotk_attr.spp:146: undefined reference to `_gfortran_concat_string' /home/sufyan2020/qs/espresso-4.3/S3DE/iotk/src/iotk_attr.spp:146: undefined reference to `_gfortran_os_error' /home/sufyan2020/qs/espresso-4.3/S3DE/iotk/src/iotk_attr.spp:146: undefined reference to `_gfortran_runtime_error' make[2]: *** [iotk_print_kinds.x] Error 1 make[2]: Leaving directory `/home/sufyan2020/qs/espresso-4.3/S3DE/iotk/src' make[1]: *** [libiotk] Error 2 make[1]: Leaving directory `/home/sufyan2020/qs/espresso-4.3/extlibs' make: *** [libiotk] Error 2 2012/1/9 Paolo Giannozzi > On Mon, 2012-01-09 at 11:01 +, sufyan wrote: > > > mpif90 -g -o iotk_print_kinds.x iotk_print_kinds.o libiotk.a > > > /usr/lib64/gcc/x86_64-suse-linux/4.4/../../../../x86_64-suse-linux/bin/ld: > cannot find -lmpi_f90 > > apparently you have a parallel compiler that looks good enough to be > accepted by configure, but it is not properly installed, or in any > event, it doesn't work properly for fortran 90. Use > "./configure --disable-parallel" > > P. > > -- > Paolo Giannozzi, IOM-Democritos and University of Udine, Italy > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120109/a1b13e8a/attachment.htm
[Pw_forum] problem of installation make: *** [libiotk] Error 2
Dears users, i am new user in pw community and i need your help ,i use the version espresso-4.3 on (opensuse, INTEL I5 64, ifort ,mkl) first i use the steps in the user guide ./configure .but when i run make all i have this in the end : mpif90 -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW3 -I../include -c iotk_print_kinds.f90 make loclib_only make[3]: Entering directory `/home/sufyan2020/qs/espresso-4.3/S3DE/iotk/src' make[3]: Nothing to be done for `loclib_only'. make[3]: Leaving directory `/home/sufyan2020/qs/espresso-4.3/S3DE/iotk/src' mpif90 -g -o iotk_print_kinds.x iotk_print_kinds.o libiotk.a /usr/lib64/gcc/x86_64-suse-linux/4.4/../../../../x86_64-suse-linux/bin/ld: cannot find -lmpi_f90 collect2: ld returned 1 exit status make[2]: *** [iotk_print_kinds.x] Error 1 make[2]: Leaving directory `/home/sufyan2020/qs/espresso-4.3/S3DE/iotk/src' make[1]: *** [libiotk] Error 2 make[1]: Leaving directory `/home/sufyan2020/qs/espresso-4.3/extlibs' make: *** [libiotk] Error 2 thanks sufyan naji -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120109/112904f3/attachment.htm
[Pw_forum] (no subject)
Dear pwscf users I would like to do some calculations with LDA+U. I would like to know the interval of the validity of potential U. Thanks in advance, Sincerely ?Mourad DEBBICHI Mourad Unit? de Recherche Physique des Solides,99/UR/13-19, D?partement de Physique, Facult? des Science de Monastir, Avenue de l'Environnement 5019, Monastir Tunisie. t?l:+21697487042 mourad_fsm at yahoo.fr -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120109/635adb6b/attachment.htm
[Pw_forum] phonon frenquecies convergences
Dear all, 1) It is a question about convergence study of phonon frequencies. Suppose that one performs a convergence study for just one q-point (say Gamma for example), is it reasonable to expect that results will be reliable for other q-points ? 2) this is a comment about the input card "dos" in the matdyn.f90 file: ! dos if .true. calculate phonon Density of States (DOS) ! using tetrahedra and a uniform q-point grid (see below) ! NB: may not work properly in noncubic materials Does the last line mean : (a) Do not use it with non cubic symmetries. (b) One may use it, but results should be carrefuly checked for eventual problems. In this case, wath kind of problems one may expect. thank you for comments and suggestions. regards. -- Hichem Bouderba d?partement de physique Universit? de Batna Alg?rie -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120109/fcfc9a9e/attachment.htm
[Pw_forum] k-point
Dear All, I am a new user of QE. I have a question. What is meant by k-points in pwscf? Regards, Md. Rahen Badsha (Raihan) A Post Graguate Thesis Student of Rajshahi University, Bangladesh. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120109/f5aadc8c/attachment-0002.htm
[Pw_forum] Relation between cell magnetization and atomic magnetization in the non-collinear calculation
Dear PW-Users,
While performing a test calculation for a non-collinear Fe2 dimer without
spin-orbit, I get the following results (just printing the relevant part):
==
atom number1 relative position :0.1234 0. 0.
charge : 5.500331
magnetization : 0.000.002.549039
magnetization/charge:0.000.000.463434
polar coord.: r, theta, phi [deg] : 2.5490390.00
360.00
==
==
atom number2 relative position :0.0001 0. 0.
charge : 5.500187
magnetization : 0.000.002.548980
magnetization/charge:0.000.000.463435
polar coord.: r, theta, phi [deg] : 2.5489800.00
360.00
==
(little more output here, then)
total magnetization = 0.00 0.00 6.00 Bohr mag/cell
absolute magnetization= 6.36 Bohr mag/cell
The cell magnetization prints 6.0 Bohr/cell, which is the expected result.
However, the atomic magnetization prints 2.549039 + 2.548980 ~ 5.10 mB.
I'm wondering: why is not the atomic magnetization sum equal (or very close
to) the cell magnetization? If needed, the input file is attached.
Thanks in advance.
Giovani Faccin
UFMS / Brazil
Giovani
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&CONTROL
calculation = 'relax' ,
restart_mode = 'from_scratch' ,
wf_collect = .true. ,
outdir = './output' ,
pseudo_dir = './pseudo/' ,
prefix = 'fe2' ,
etot_conv_thr = 1.0D-6 ,
forc_conv_thr = 1.0D-4 ,
tstress = .false. ,
tprnfor = .true. ,
/
&SYSTEM
ibrav = 1,
celldm(1) = 30,
nat = 2,
ntyp = 2,
ecutwfc = 100 ,
ecutrho = 1200 ,
nbnd = 50,
occupations = 'smearing' ,
degauss = 0.0005 ,
smearing = 'methfessel-paxton' ,
starting_magnetization(1) = 0.7,
lda_plus_u = .false. ,
Hubbard_U(1) = 1.0d-9,
Hubbard_U(2) = 1.0d-9,
assume_isolated = 'none' ,
noncolin = .TRUE.,
angle1(1) = 0,
angle2(1) = 0,
/
&ELECTRONS
electron_maxstep = 2500,
conv_thr = 1.0e-8 ,
mixing_beta = 0.4 ,
diagonalization = 'david' ,
/
&IONS
/
ATOMIC_SPECIES
Fe 55.845 Fe.pbe-nd-rrkjus.UPF
ATOMIC_POSITIONS angstrom
Fe 1.96 0.00.0
Fe 0.00.00.0
K_POINTS {automatic}
1 1 1 1 1 1
[Pw_forum] Too low speed of sound in quartz
Dear Mikhail, I have only faint memories of things done long ago, but I kind of remember that making elastic constants (EC) calculated from sound velocities match with those obtained by "frozen strain" calculations is a far-from-trivial task. The reason is, when you try to convert one expression into the other, you realize that ECs can actually be expressed as some moments (don't remember exactly which one) of the interatomic force constants (IFC). This means that the former are very sensitive to the long-range behavior of the latter. This imply, in turn, that in order to have good ECs you have to have many (and accurate) IFCs, which can only be obtained from a correspondingly fine grid of wave-vectors at which the phonon frequencies are sampled. The factor of five that you find in the difference between the two calculations seems to me a bit too large to be explained by the above arguments, and you may want to cross-check all of your algebra, but once you are sure that the algebra is OK, the above considerations are worth considering and understanding in somewhat more detail than I have given. Before proceeding you may want to give your mastering of the whole subject a final check by calculating the elastic constants of, say, bulk silicon, which is a case you can treat with arbitrary accuracy on any laptop ... HTH - good luck! SB On Jan 8, 2012, at 11:13 PM, ? wrote: > Dear QE developers and users, > > I've calculated phonon dispersion for alpha-quartz. It gives for acoustic > branches at Gamma --- A direction: > > q (2*pi/a_0) omega_1 omega_2 omega_3 (cm^(-1)) > -- > 0. -1.1614 -0.8602 -0.7608 > 0.045470455 9.2277 18.1443 24.0697 > 0.09094091 21.8192 34.5505 47.4024 > . . . > > Differentiating these dispersion relations I found that the speed of the > "fastest" sound waves is about 1000 m/sec, while the simple mechanical > calculation (as well as reference data) gives at least a five times larger > value. > > My scf input: > > &control > calculation='scf', > restart_mode='from_scratch', > prefix='sio2', > pseudo_dir = '/home/user/espresso/pseudo', > outdir='/home/user/espresso/tmp' > / > &system > ibrav=4, > celldm(1)=9.289897331, > celldm(3)=1.099552482, > nat= 9, ntyp= 2, > ecutwfc = 20.0 > ecutrho = 150.0 > / > &electrons > electron_maxstep=1000 > mixing_mode = 'plain' > mixing_beta = 0.7 > conv_thr = 1.0d-8 > / > ATOMIC_SPECIES > Si 28.086 Si.pw91-n-van.UPF > O 15.999 O.pw91-van_ak.UPF > ATOMIC_POSITIONS crystal > Si 0.465976452 0.0 0.0 > Si -0.45477 0.465778133 0.666710600 > Si -0.465823610 -0.465778133 0.333289400 > O 0.410406470 0.274336629 0.112688982 > O -0.274215479 0.13588 0.779283047 > O -0.136110820 -0.409868933 0.446516439 > O 0.273758113 0.409868933 0.553483561 > O -0.410015489 -0.13588 0.220716953 > O 0.136069841 -0.274336629 -0.112688982 > K_POINTS automatic > 4 4 4 0 0 0 > > > Phonon input: > > phonons of SiO_2 > &inputph > tr2_ph=1.0d-12, > prefix='sio2', > ldisp=.true., > nq1=2, nq2=2, nq3=2 > amass(1)=28.086, > amass(2)=15.999, > outdir='/home/user/espresso/tmp', > fildyn='sio2.dyn', > / > > > Does anyone know the origin of such discrepancy? > > Regards, > Mikhail Goncharovskii, > postgraduate student, Omsk State University, Russia > > > --- > Please, if possible, don't send me MS Word or PowerPoint attachments. > Why? See: http://www.gnu.org/philosophy/no-word-attachments.html > ___ > 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 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120109/3e6454d9/attachment-0001.htm
[Pw_forum] Too low speed of sound in quartz
Dear QE developers and users, I've calculated phonon dispersion for alpha-quartz. It gives for acoustic branches at Gamma --- A direction: q (2*pi/a_0) ? ? ? omega_1 ? omega_2 ? omega_3 (cm^(-1)) -- 0. ? ? ? -1.1614 ? ? ?-0.8602 ? ? ? -0.7608 0.045470455 ? ? ?9.2277 ? ? ?18.1443 ? ? 24.0697 0.09094091 ? ? ? 21.8192 ? ? 34.5505 ? ? 47.4024 . . .Differentiating these dispersion relations I found that the speed of the "fastest" sound waves is about 1000 m/sec, while the simple mechanical calculation (as well as reference data) gives at least a five times larger value. My scf input: &control calculation='scf', restart_mode='from_scratch', prefix='sio2', pseudo_dir = '/home/user/espresso/pseudo', outdir='/home/user/espresso/tmp' / &system ibrav=4, celldm(1)=9.289897331, celldm(3)=1.099552482, nat= 9, ntyp= 2, ecutwfc = 20.0 ecutrho = 150.0 / &electrons electron_maxstep=1000 mixing_mode = 'plain' mixing_beta = 0.7 conv_thr = 1.0d-8 / ATOMIC_SPECIES Si 28.086 Si.pw91-n-van.UPF O 15.999 O.pw91-van_ak.UPF ATOMIC_POSITIONS crystal Si 0.465976452 0.0 0.0 Si -0.45477 0.465778133 0.666710600 Si -0.465823610 -0.465778133 0.333289400 O 0.410406470 0.274336629 0.112688982 O -0.274215479 0.13588 0.779283047 O -0.136110820 -0.409868933 0.446516439 O 0.273758113 0.409868933 0.553483561 O -0.410015489 -0.13588 0.220716953 O 0.136069841 -0.274336629 -0.112688982 K_POINTS automatic 4 4 4 0 0 0 Phonon input: phonons of SiO_2 &inputph tr2_ph=1.0d-12, prefix='sio2', ldisp=.true., nq1=2, nq2=2, nq3=2 amass(1)=28.086, amass(2)=15.999, outdir='/home/user/espresso/tmp', fildyn='sio2.dyn', / Does anyone know the origin of such?discrepancy??Regards, Mikhail Goncharovskii, postgraduate student, Omsk State University, Russia --- 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/20120109/97c50ce4/attachment.htm
