Re: Pw_forum Digest, Vol 95, Issue 11 ( total magnetization and absolute magnetization quenched)
Dear Prof Paolo, Thank you for your swift response. Although I do not completely capture your response " they use different pseudopotentials and k-points" but am optimistic to learn more as to the reason for this strange change. In my relax calculation, the magnetic moment agrees well with the reported values and using QE pseudopotential with lesser number of k-points mesh, unfortunately, magnetic moment completely quenched in scf calculation and using the same QE pseudopotential at high k-points mesh. I will be happy to know the reason for the change with regards to their pseudo "http://journals.aps.org/prl/abstract/10.1103/PhysRevLett.108.197207" (check here in) and what to modify to be able to repeat the same calculations: find below the input files for relax and scf calculations used RELAX CALCULATION &control calculation = 'relax' , title = 'C4N3' prefix='pbe1x1C4N3', restart_mode = 'from_scratch' , outdir = '/home/zuntu/yusuf/espresso-5.1.1/bin' pseudo_dir='/home/zuntu/yusuf/espresso-5.1.1/pseudo/upf_files' tstress = .true. , tprnfor = .true. , / &system ibrav=4, celldm(1)= 9.14623, celldm(3)= 3.22190083 nat= 7, ntyp= 2, ecutwfc =40.0, ecutrho = 270, tot_charge = 0.00, occupations = 'smearing' , degauss = 0.01 , smearing = 'mp' , nspin = 2 , starting_magnetization(1) = 0.3, / &ELECTRONS conv_thr = 1.D-6 , mixing_beta = 0.7D0 , / &IONS ion_dynamics = 'bfgs' , pot_extrapolation = 'second_order' , wfc_extrapolation = 'second_order' , / ATOMIC_SPECIES C 12.0107 C.pbe-n-kjpaw_psl.0.1.UPF N 14.0067 N.pbe-n-kjpaw_psl.0.1.UPF ATOMIC_POSITIONS angstrom C 0.0 0.0 2.0 C 1.21 0.64 2.0000 N 2.42 0.00 2.00 C 3.63 0.674 2.00000 N 3.63 2.022 2.0000 C 2.42 2.68 2.00 N 1.21 2.022 2.0 K_POINTS automatic 4 4 1 1 1 1 SCF CALCULATION &control calculation = 'scf' , title = 'C4N3' prefix='pbe1x1C4N3', restart_mode = 'from_scratch' , outdir = '/home/zuntu/yusuf/espresso-5.1.1/bin' pseudo_dir='/home/zuntu/yusuf/espresso-5.1.1/pseudo/upf_files' verbosity='high' / &system ibrav=4, celldm(1)= 9.14623, celldm(3)= 3.22190083 nat= 7, ntyp= 2, ecutwfc =40.0, ecutrho = 270, tot_charge = 0.00, occupations = 'smearing' , degauss = 0.01 , smearing = 'mp' , nspin = 2 , starting_magnetization(1) = 0.6, / &ELECTRONS conv_thr = 1.D-6 , mixing_beta = 0.7D0 , / ATOMIC_SPECIES C 12.0107 C.pz-n-kjpaw_psl.0.1.UPF N 14.0067 N.pz-n-kjpaw_psl.0.1.UPF ATOMIC_POSITIONS (angstrom) C 0.000169362 -0.049027525 2.000001268 C 1.246828369 0.669477960 2.000001487 N 2.420687939 0.008258827 1.999996634 C 3.593997961 0.670979132 2.000002839 N 3.579281825 2.018019377 1.999998410 C 2.419168269 2.703396539 2.000003594 N 1.259866274 2.016895690 1.999995769 K_POINTS automatic 12 12 1 1 1 1 Thank you Yusuf Zuntu Postgraduate Student Universiti Sains Malaysia ---------------e---------------------------- On Mon, 6/15/15, pw_forum-requ...@pwscf.org <pw_forum-requ...@pwscf.org> wrote: Subject: Pw_forum Digest, Vol 95, Issue 14 To: pw_forum@pwscf.org Date: Monday, June 15, 2015, 6:00 PM Send Pw_forum mailing list submissions to pw_forum@pwscf.org To subscribe or unsubscribe via the World Wide Web, visit http://pwscf.org/mailman/listinfo/pw_forum or, via email, send a message with subject or body 'help' to pw_forum-requ...@pwscf.org You can reach the person managing the list at pw_forum-ow...@pwscf.org When replying, please edit your Subject line so it is more specific than "Re: Contents of Pw_forum digest..." Today's Topics: 1. Re: [*] Re: [qe-gpu] (Anubhav Kumar) 2. Re: Pw_forum Digest, Vol 95, Issue 13 (Umesh Roy) 3. Re: Bug (or not) with epsil = .false. in PH (trunk version) (Andrea Dal Corso) 4. Re: Pw_forum Digest, Vol 95, Issue 11 (Yusuf Zuntu) 5. Re: Pw_forum Digest, Vol 95, Issue 11 (Paolo Giannozzi) ---------------------------------------------------------------------- Message: 1 Date: Sun, 14 Jun 2015 15:57:41 +0530 From: "Anubhav Kumar" <kanub...@iitk.ac.in> Subject: Re: [Pw_forum] [*] Re: [qe-gpu] To: "PWSCF Forum" <pw_forum@pwscf.org> Message-ID: <2447241701e01ab85061153de3e2d335.squir...@webmail.iitk.ac.in> Content-Type: text/plain;charset=iso-8859-1 Dear Filippo Thank you very much for your reply.I am new to parallel programming and cuda.So can you please explain in detail how to make changes suggested by you? > Dear Anubhav, > > run in parallel, 2 MPI and make sure CUDA_VISIBLE_DEVICES is set such > > MPI rank 0 -> GPU id 1 (K20) > MPI rank 1 -> GPU id 2 (K20) > > Those K20 GPU are active cooled cards, how many sockets this server (or > workstation?) have? > > F > ------------------------------ Message: 2 Date: Sun, 14 Jun 2015 19:10:55 +0530 From: Umesh Roy <umesh24...@gmail.com> Subject: Re: [Pw_forum] Pw_forum Digest, Vol 95, Issue 13 To: pw_forum@pwscf.org Message-ID: <cahj-tq395sp+q1nw06w5r608y7xbo9pvcabnknbaxpdnhx2...@mail.gmail.com> Content-Type: text/plain; charset="utf-8" Dear Sir, Yes. I considered spin-orbit coupling and for that the dynamical matrices are written in xml format as mentioned in the program. Later the problem was solved by adding ".xml" in the dynamical matrix file of the input. Previous input for q2r.in was &input fildyn='au.dyn', filfrc='au888' which does not work. But as I add .xml in the name of fildyn then it works. &input fildyn='au.dyn.xml', filfrc='au888 Anyway thank you for your reply. Regards *---------------------------------------------------------------------Umesh Chandra RoyResearch Scholar, School of Physical SciencesJawaharlal Nehru University, New Delhi-110067,* *India.* *Email:umesh24...@gmail.com <email%3aumesh24...@gmail.com>* *Mobile:+919868022722* On Sun, Jun 14, 2015 at 3:30 PM, <pw_forum-requ...@pwscf.org> wrote: > Send Pw_forum mailing list submissions to > pw_forum@pwscf.org > > To subscribe or unsubscribe via the World Wide Web, visit > http://pwscf.org/mailman/listinfo/pw_forum > or, via email, send a message with subject or body 'help' to > pw_forum-requ...@pwscf.org > > You can reach the person managing the list at > pw_forum-ow...@pwscf.org > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Pw_forum digest..." > > > Today's Topics: > > 1. [qe-gpu] (Anubhav Kumar) > 2. Re: [qe-gpu] (Filippo Spiga) > 3. Bug (or not) with epsil = .false. in PH (trunk version) > (Samuel Ponc?) > 4. xml format for dynamical matrix (Umesh Roy) > 5. Re: xml format for dynamical matrix (Lorenzo Paulatto) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Sat, 13 Jun 2015 15:38:30 +0530 > From: "Anubhav Kumar" <kanub...@iitk.ac.in> > Subject: [Pw_forum] [qe-gpu] > To: pw_forum@pwscf.org > Message-ID: > <a09d6ef04630522dbc9a233c339a7dcb.squir...@webmail.iitk.ac.in> > Content-Type: text/plain;charset=iso-8859-1 > > Dear QE users > > I have configured qe-gpu 14.10.0 with espresso-5.1.2.Parallel compilation > was successful, but when i run ./pw-gpu.x it gives the following output > > ***WARNING: unbalanced configuration (1 MPI per node, 3 GPUs per node) > > ******************************************************************* > > GPU-accelerated Quantum ESPRESSO (svn rev. unknown) > (parallel: Y , MAGMA : N ) > > ******************************************************************* > > > Program PWSCF v.5.1.2 starts on 13Jun2015 at 15:23:59 > > 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/quote > > Parallel version (MPI & OpenMP), running on 24 processor cores > Number of MPI processes: 1 > Threads/MPI process: 24 > Waiting for input... > > > However when i again run the same command, it gives > > ***WARNING: unbalanced configuration (1 MPI per node, 3 GPUs per node) > > Program received signal SIGSEGV: Segmentation fault - invalid memory > reference. > > Backtrace for this error: > #0 0x7FB5001B57D7 > #1 0x7FB5001B5DDE > #2 0x7FB4FF4C4D3F > #3 0x7FB4F3391D40 > #4 0x7FB4F33666C3 > #5 0x7FB4F3364C80 > #6 0x7FB4F33759EF > #7 0x7FB4F345CA1F > #8 0x7FB4F345CD2F > #9 0x7FB500B7DBCC > #10 0x7FB500B7094F > #11 0x7FB500B7CC56 > #12 0x7FB500B81410 > #13 0x7FB500B7507B > #14 0x7FB500B6179D > #15 0x7FB500B940A0 > #16 0x7FB5009BA047 > #17 0x8A4EA3 in phiGemmInit > #18 0x76F55E in initcudaenv_ > #19 0x66AE90 in __mp_MOD_mp_start at mp.f90:184 > #20 0x66E192 in __mp_world_MOD_mp_world_start at mp_world.f90:58 > #21 0x66DCC0 in __mp_global_MOD_mp_startup at mp_global.f90:65 > #22 0x4082A0 in pwscf at pwscf.f90:23 > #23 0x7FB4FF4AFEC4 > Segmentation fault > > Kindly help me out in solving the problem. My GPU details are > > +------------------------------------------------------+ > | NVIDIA-SMI 346.46 Driver Version: 346.46 | > > |-------------------------------+----------------------+----------------------+ > | GPU Name Persistence-M| Bus-Id Disp.A | Volatile Uncorr. > ECC | > | Fan Temp Perf Pwr:Usage/Cap| Memory-Usage | GPU-Util Compute > M. | > > |===============================+======================+======================| > | 0 Tesla C2050 Off | 0000:02:00.0 On | > 0 | > | 30% 62C P12 N/A / N/A | 87MiB / 2687MiB | 0% > Default | > > +-------------------------------+----------------------+----------------------+ > | 1 Tesla K20c Off | 0000:83:00.0 Off | > 0 | > | 42% 55C P0 46W / 225W | 4578MiB / 4799MiB | 0% > Default | > > +-------------------------------+----------------------+----------------------+ > | 2 Tesla K20c Off | 0000:84:00.0 Off | > 0 | > | 34% 46C P8 17W / 225W | 14MiB / 4799MiB | 0% > Default | > > +-------------------------------+----------------------+----------------------+ > > > +-----------------------------------------------------------------------------+ > | Processes: GPU > Memory | > | GPU PID Type Process name Usage > | > > |=============================================================================| > | 1 27680 C ./pw-gpu.x > 4563MiB | > > +-----------------------------------------------------------------------------+ > > > ------------------------------ > > Message: 2 > Date: Sat, 13 Jun 2015 11:51:25 +0100 > From: Filippo Spiga <spiga.fili...@gmail.com> > Subject: Re: [Pw_forum] [qe-gpu] > To: PWSCF Forum <pw_forum@pwscf.org> > Message-ID: <560cdbf8-1cf6-4fd6-ad77-fecf1969b...@gmail.com> > Content-Type: text/plain; charset=utf-8 > > Dear Anubhav, > > run in parallel, 2 MPI and make sure CUDA_VISIBLE_DEVICES is set such > > MPI rank 0 -> GPU id 1 (K20) > MPI rank 1 -> GPU id 2 (K20) > > Those K20 GPU are active cooled cards, how many sockets this server (or > workstation?) have? > > F > > > On Jun 13, 2015, at 11:08 AM, Anubhav Kumar <kanub...@iitk.ac.in> wrote: > > > > Dear QE users > > > > I have configured qe-gpu 14.10.0 with espresso-5.1.2.Parallel compilation > > was successful, but when i run ./pw-gpu.x it gives the following output > > > > ***WARNING: unbalanced configuration (1 MPI per node, 3 GPUs per node) > > > > ******************************************************************* > > > > GPU-accelerated Quantum ESPRESSO (svn rev. unknown) > > (parallel: Y , MAGMA : N ) > > > > ******************************************************************* > > > > > > Program PWSCF v.5.1.2 starts on 13Jun2015 at 15:23:59 > > > > 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/quote > > > > Parallel version (MPI & OpenMP), running on 24 processor cores > > Number of MPI processes: 1 > > Threads/MPI process: 24 > > Waiting for input... > > > > > > However when i again run the same command, it gives > > > > ***WARNING: unbalanced configuration (1 MPI per node, 3 GPUs per node) > > > > Program received signal SIGSEGV: Segmentation fault - invalid memory > > reference. > > > > Backtrace for this error: > > #0 0x7FB5001B57D7 > > #1 0x7FB5001B5DDE > > #2 0x7FB4FF4C4D3F > > #3 0x7FB4F3391D40 > > #4 0x7FB4F33666C3 > > #5 0x7FB4F3364C80 > > #6 0x7FB4F33759EF > > #7 0x7FB4F345CA1F > > #8 0x7FB4F345CD2F > > #9 0x7FB500B7DBCC > > #10 0x7FB500B7094F > > #11 0x7FB500B7CC56 > > #12 0x7FB500B81410 > > #13 0x7FB500B7507B > > #14 0x7FB500B6179D > > #15 0x7FB500B940A0 > > #16 0x7FB5009BA047 > > #17 0x8A4EA3 in phiGemmInit > > #18 0x76F55E in initcudaenv_ > > #19 0x66AE90 in __mp_MOD_mp_start at mp.f90:184 > > #20 0x66E192 in __mp_world_MOD_mp_world_start at mp_world.f90:58 > > #21 0x66DCC0 in __mp_global_MOD_mp_startup at mp_global.f90:65 > > #22 0x4082A0 in pwscf at pwscf.f90:23 > > #23 0x7FB4FF4AFEC4 > > Segmentation fault > > > > Kindly help me out in solving the problem. My GPU details are > > > > +------------------------------------------------------+ > > | NVIDIA-SMI 346.46 Driver Version: 346.46 | > > > |-------------------------------+----------------------+----------------------+ > > | GPU Name Persistence-M| Bus-Id Disp.A | Volatile Uncorr. > > ECC | > > | Fan Temp Perf Pwr:Usage/Cap| Memory-Usage | GPU-Util > Compute > > M. | > > > |===============================+======================+======================| > > | 0 Tesla C2050 Off | 0000:02:00.0 On | > > 0 | > > | 30% 62C P12 N/A / N/A | 87MiB / 2687MiB | 0% > > Default | > > > +-------------------------------+----------------------+----------------------+ > > | 1 Tesla K20c Off | 0000:83:00.0 Off | > > 0 | > > | 42% 55C P0 46W / 225W | 4578MiB / 4799MiB | 0% > > Default | > > > +-------------------------------+----------------------+----------------------+ > > | 2 Tesla K20c Off | 0000:84:00.0 Off | > > 0 | > > | 34% 46C P8 17W / 225W | 14MiB / 4799MiB | 0% > > Default | > > > +-------------------------------+----------------------+----------------------+ > > > > > +-----------------------------------------------------------------------------+ > > | Processes: GPU > > Memory | > > | GPU PID Type Process name Usage > > | > > > |=============================================================================| > > | 1 27680 C ./pw-gpu.x > > 4563MiB | > > > +-----------------------------------------------------------------------------+ > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum@pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > > -- > Mr. Filippo SPIGA, M.Sc. > http://fspiga.github.io ~ skype: filippo.spiga > > ?Nobody will drive us out of Cantor's paradise.? ~ David Hilbert > > ***** > Disclaimer: "Please note this message and any attachments are CONFIDENTIAL > and may be privileged or otherwise protected from disclosure. The contents > are not to be disclosed to anyone other than the addressee. Unauthorized > recipients are requested to preserve this confidentiality and to advise the > sender immediately of any error in transmission." > > > > > > ------------------------------ > > Message: 3 > Date: Sat, 13 Jun 2015 16:38:36 +0100 > From: Samuel Ponc? <samuel....@gmail.com> > Subject: [Pw_forum] Bug (or not) with epsil = .false. in PH (trunk > version) > To: PWSCF Forum <pw_forum@pwscf.org> > Message-ID: > < > caeszt+7k5m6_bmcoxdeduzu8utany+mydgzvft+kqq6xg37...@mail.gmail.com> > Content-Type: text/plain; charset="utf-8" > > Dear all, > > I found out that it was impossible de make a phonon calculation without > calculating the Born effective charge in a semi-conductor even if we set > epsil = .false. > > This is due to the routine prepare_q.f90 that is called inside > do_phonon.f90 > In the routine there is > IF ( lgamma ) THEN > ! > IF ( .NOT. lgauss ) THEN > ! > ! ... in the case of an insulator at q=0 one has to calculate > ! ... the dielectric constant and the Born eff. charges > ! ... the other flags depend on input > ! > epsil = .TRUE. > zeu = .TRUE. > zue = .TRUE. > > > This means that if we compute q=Gamma and if we do not have > gaussian-smearing (i.e. an semi-cond or insulator), then epsil is > automatically set to TRUE. > > I know that physically one should have such LO/TO splitting but the user > should be able to choose. > > Maybe this forcing could be reported in the input variable ? or simply put > the default value to .TRUE. instead of false and not enforcing that rule? > > What do you think? > > Best, > > Samuel Ponce, > Department of Materials, University of Oxford > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20150613/98210b28/attachment-0001.html > > ------------------------------ > > Message: 4 > Date: Sun, 14 Jun 2015 12:06:37 +0530 > From: Umesh Roy <umesh24...@gmail.com> > Subject: [Pw_forum] xml format for dynamical matrix > To: pw_forum@pwscf.org > Message-ID: > < > cahj-tq3jxy3of2ece8_nwel-pnaxzjxd2nihdkozv-szyc6...@mail.gmail.com> > Content-Type: text/plain; charset="utf-8" > > Dear All, > I want to calculate phonon for q grid nq1=8, nq2=8, nq3=8 for > Gold. As I run the program for phonon , the dynamical matrices are written > in the xml format. So could not able to get the interatomic force > constant(IFC) from there. Why are dynamical matrices written in the xml > format? How to get IFC from there? Please help. > > Thank you in advance. > > > > > > > > > > > *---------------------------------------------------------------------Umesh > Chandra RoyResearch Scholar, School of Physical SciencesJawaharlal Nehru > University, New Delhi-110067,* > > *India.* > > *Email:umesh24...@gmail.com <email%3aumesh24...@gmail.com>* > *Mobile:+919868022722* > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20150614/40fb5256/attachment-0001.html > > ------------------------------ > > Message: 5 > Date: Sun, 14 Jun 2015 08:47:12 +0200 > From: Lorenzo Paulatto <lorenzo.paula...@impmc.upmc.fr> > Subject: Re: [Pw_forum] xml format for dynamical matrix > To: PWSCF Forum <pw_forum@pwscf.org> > Message-ID: <557d2370.3070...@impmc.upmc.fr> > Content-Type: text/plain; charset=windows-1252 > > On 14/06/2015 08:36, Umesh Roy wrote: > > Dear All, > > I want to calculate phonon for q grid nq1=8, nq2=8, nq3=8 > > for Gold. As I run the program for phonon , the dynamical matrices are > > written in the xml format. So could not able to get the interatomic > > force constant(IFC) from there. Why are dynamical matrices written in > > the xml format? How to get IFC from there? Please help. > > If I remember correctly, they are written in xml format if you use spin > orbit. But q2r can read them, it does not prevent you to generate the > force constants. > > As always when asking for help you should provide all the information > you dispose, in order to get a meaningful answer. In particular: > 1. what you did (i.e. input files, command lines) > 2. what you got (i.e. output files, matdyn files) > 3. what you expected to get > 4. why you think 3 and 4 are different > > kind regards > > > > -- > Dr. Lorenzo Paulatto > IdR @ IMPMC -- CNRS & Universit? Paris 6 > +33 (0)1 44 275 084 / skype: paulatz > http://www.impmc.upmc.fr/~paulatto/ > 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 > > > > ------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > > End of Pw_forum Digest, Vol 95, Issue 13 > **************************************** > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20150614/236de671/attachment-0001.html ------------------------------ Message: 3 Date: Mon, 15 Jun 2015 09:56:20 +0200 From: Andrea Dal Corso <dalco...@sissa.it> Subject: Re: [Pw_forum] Bug (or not) with epsil = .false. in PH (trunk version) To: pw_forum@pwscf.org Message-ID: <1434354980.30354.18.ca...@ulisse.cm.sissa.it> Content-Type: text/plain; charset="UTF-8" On Sat, 2015-06-13 at 16:38 +0100, Samuel Ponc? wrote: > Dear all, > > I found out that it was impossible de make a phonon calculation without > calculating the Born effective charge in a semi-conductor even if we set > epsil = .false. > > This is due to the routine prepare_q.f90 that is called inside do_phonon.f90 > In the routine there is > IF ( lgamma ) THEN > ! > IF ( .NOT. lgauss ) THEN > ! > ! ... in the case of an insulator at q=0 one has to calculate > ! ... the dielectric constant and the Born eff. charges > ! ... the other flags depend on input > ! > epsil = .TRUE. > zeu = .TRUE. > zue = .TRUE. > > > This means that if we compute q=Gamma and if we do not have > gaussian-smearing (i.e. an semi-cond or insulator), then epsil is > automatically set to TRUE. > > I know that physically one should have such LO/TO splitting but the user > should be able to choose. > > Maybe this forcing could be reported in the input variable ? or simply put > the default value to .TRUE. instead of false and not enforcing that rule? > > What do you think? This is true only when ldisp=.TRUE.. If you do a phonon calculation at gamma with ldisp=.FALSE. you can set/unset the dielectric constant calculation with the flag epsil. It has to be like this, otherwise the dispersion would show a jump at gamma and the interpolation would not work. HTH, Andrea > > Best, > > Samuel Ponce, > Department of Materials, University of Oxford > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Andrea Dal Corso Tel. 0039-040-3787428 SISSA, Via Bonomea 265 Fax. 0039-040-3787249 I-34136 Trieste (Italy) e-mail: dalco...@sissa.it ------------------------------ Message: 4 Date: Mon, 15 Jun 2015 01:56:02 -0700 From: Yusuf Zuntu <yz...@yahoo.com> Subject: Re: [Pw_forum] Pw_forum Digest, Vol 95, Issue 11 To: pw_forum@pwscf.org Message-ID: <1434358562.27814.yahoomailba...@web140701.mail.bf1.yahoo.com> Content-Type: text/plain; charset="iso-8859-1" Topic: total magnetization and absolute magnetization quenched. Dear Quantum Espresso users, Can some one bail me out of this problem. In trying to repeat some calculations of this article "http://journals.aps.org/prl/abstract/10.1103/PhysRevLett.108.197207", an unexpected magnetic behavior manifest between relax and scf calculations. Below are the details of the output: Relax calculation the Fermi energy is -3.1983 ev ! total energy = -158.20644301 Ry Harris-Foulkes estimate = -158.20644301 Ry estimated scf accuracy < 3.5E-09 Ry total all-electron energy = -633.159253 Ry The total energy is the sum of the following terms: one-electron contribution = -664.83395884 Ry hartree contribution = 338.58658021 Ry xc contribution = -32.69935803 Ry ewald contribution = 252.19023776 Ry one-center paw contrib. = -51.45032393 Ry smearing contrib. (-TS) = 0.00037981 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.08 Bohr mag/cell convergence has been achieved in 5 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 3.821E-04 3.015E-04 atom 1 type 1 force = -0.00036461 -0.00034233 0.00000075 atom 2 type 1 force = -0.00062903 0.00015488 0.00000019 atom 3 type 2 force = -0.00013486 0.00026628 -0.00000034 atom 4 type 1 force = 0.00046437 -0.00072125 -0.00000023 atom 5 type 2 force = 0.00015269 -0.00004785 -0.00000012 atom 6 type 1 force = 0.00025566 0.00039710 -0.00000008 atom 7 type 2 force = 0.00025578 0.00029316 -0.00000017 Total force = 0.001377 Total SCF correction = 0.000117 entering subroutine stress ... negative rho (up, down): 3.821E-04 3.015E-04 total stress (Ry/bohr**3) (kbar) P= -1.16 -0.00001005 0.00000007 -0.00000000 -1.48 0.01 -0.00 0.00000007 -0.00001037 0.00000000 0.01 -1.53 0.00 -0.00000000 0.00000000 -0.00000322 -0.00 0.00 -0.47 bfgs converged in 7 scf cycles and 6 bfgs steps (criteria: energy < 1.0E-04, force < 1.0E-03) End of BFGS Geometry Optimization Final energy = -158.2064430134 Ry Begin final coordinates ATOMIC_POSITIONS (angstrom) C 0.000169362 -0.049027525 2.000001268 C 1.246828369 0.669477960 2.000001487 N 2.420687939 0.008258827 1.999996634 C 3.593997961 0.670979132 2.000002839 N 3.579281825 2.018019377 1.999998410 C 2.419168269 2.703396539 2.000003594 N 1.259866274 2.016895690 1.999995769 End final coordinates. SCF calculation: the Fermi energy is -3.3467 ev ! total energy = -110.83170176 Ry Harris-Foulkes estimate = -110.83170172 Ry estimated scf accuracy < 0.00000008 Ry The total energy is the sum of the following terms: one-electron contribution = -665.86218544 Ry hartree contribution = 338.49928445 Ry xc contribution = -35.54208467 Ry ewald contribution = 252.07341919 Ry smearing contrib. (-TS) = -0.00013530 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 14 iterations. Input files for relax and scf attached. Yusuf Zuntu Postgraduate Student Universiti Sains Malaysia -------------------------------------------- On Fri, 6/12/15, pw_forum-requ...@pwscf.org <pw_forum-requ...@pwscf.org> wrote: Subject: Pw_forum Digest, Vol 95, Issue 11 To: pw_forum@pwscf.org Date: Friday, June 12, 2015, 6:00 PM Send Pw_forum mailing list submissions to ??? pw_forum@pwscf.org To subscribe or unsubscribe via the World Wide Web, visit ??? http://pwscf.org/mailman/listinfo/pw_forum or, via email, send a message with subject or body 'help' to ??? pw_forum-requ...@pwscf.org You can reach the person managing the list at ??? pw_forum-ow...@pwscf.org When replying, please edit your Subject line so it is more specific than "Re: Contents of Pw_forum digest..." Today's Topics: ???1. Re: total magnetization and absolute magnetization (Elham) ???2. Re: total magnetization and absolute magnetization ? ? ? (Arles V. Gil Rebaza) ???3. looking for optimal k-point sampling specific to??? monoclinic ? ? ? cells (Manuel P?rez Jigato) ???4. spin polarization (Tayebeh Roohande) ???5. Re: PLUMED and Quantum-ESPRESSO (Paolo Giannozzi) ???6. Re: spin polarization (Mostafa Youssef) ---------------------------------------------------------------------- Message: 1 Date: Thu, 11 Jun 2015 14:49:51 +0430 From: Elham <e.chemistr...@gmail.com> Subject: Re: [Pw_forum] total magnetization and absolute magnetization To: pw_forum@pwscf.org Message-ID: ??? <camcfadr0a7v2u8umtmnwlkr0on_mykwjho+ccbocye01ao8...@mail.gmail.com> Content-Type: text/plain; charset="utf-8" Dear Rebaza Thanks so much I changed the smearing tag to "mv" or "mp" and didn't see changed result and so I use? "smearing tag= fd"? job not converged. yes my system is metal I increase degauss to 0.005 result don't changed in addition (-TS) is increased. I change starting magnetization for atoms in input for all atoms and obtain different total magnetization and absolute magnetization. which of them is true?I confuse in the spin polarized calculation total magnetization=0 and? absolute magnetization=1.44 This is false ? I attach files. Thanks so much Best Regards -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20150611/d0d984cf/attachment-0001.html -------------- next part -------------- A non-text attachment was scrubbed... Name: scf-spin.xlsx Type: application/vnd.openxmlformats-officedocument.spreadsheetml.sheet Size: 8865 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20150611/d0d984cf/attachment-0002.bin -------------- next part -------------- A non-text attachment was scrubbed... Name: scf-spin-D1.xlsx Type: application/vnd.openxmlformats-officedocument.spreadsheetml.sheet Size: 9403 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20150611/d0d984cf/attachment-0003.bin ------------------------------ Message: 2 Date: Thu, 11 Jun 2015 08:29:15 -0300 From: "Arles V. Gil Rebaza" <arvi...@gmail.com> Subject: Re: [Pw_forum] total magnetization and absolute magnetization To: PWSCF Forum <pw_forum@pwscf.org> Message-ID: ??? <cabedbfmj-qumpqjs9vqunnmxzqm82_vxwxdr7trcgeopv3x...@mail.gmail.com> Content-Type: text/plain; charset="utf-8" Dear Elham, the smearing contribution (-TS) not exactly must be zero, at least in metallic systems. If your system hace C, Fe, N and O atoms. I think that starting_magnetizacion = 0 1 0 0 is the correct configuration, because only Fe atoms have magnetic behavior, what is the magnetic moment per atom.?. So, do you expect some value of the total magnetization.? could you provide me your whole input file, please. Best PhD. Arles V. Gil Rebaza Instituto de F?sica La Plata La Plata - Argentina 2015-06-11 7:19 GMT-03:00 Elham <e.chemistr...@gmail.com>: > Dear Rebaza > Thanks so much > > I changed the smearing tag to "mv" or "mp" and didn't see changed result > and so I use? "smearing tag= fd"? job not converged. > >? yes my system is metal I increase degauss to 0.005 result don't changed > in addition (-TS) is increased. > > I change starting magnetization for atoms in input for all atoms and > obtain different total magnetization and absolute magnetization. > which of them is true?I confuse in the spin polarized calculation > >? total magnetization=0 and? absolute magnetization=1.44 > > This is false ? > I attach files. > > Thanks so much > > Best Regards > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- ###--------->???Arles V.???<---------### -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20150611/507687fd/attachment-0001.html ------------------------------ Message: 3 Date: Thu, 11 Jun 2015 15:39:37 +0200 From: Manuel P?rez Jigato <manuel.pe...@list.lu> Subject: [Pw_forum] looking for optimal k-point sampling specific to ??? monoclinic cells To: "PWSCF Forum" <pw_forum@pwscf.org> Message-ID: ??? <of8b1eaa47.37dc3d11-onc1257e61.004a5309-c1257e61.004b1...@list.lu> Content-Type: text/plain; charset="iso-8859-1" hello I would like to locate a good reference/thesis etc with a description of k-point sampling appropriate/specific to monoclinic cells, if that exists at all. In case there exists any rule of thumb, general knowledge etc, I would appreciate that After looking into the literature, I cannot really say there is anything specific, ie everything is too general as to identify a good strategy to choose your k-point set After some experimenting, it seems to me it would be really cumbersome to determine an optimal/converged set of k-points, for instance, whether using shifted Monkhorst-Pack sets with even parameters or gamma-point centred odd numbers? thanks in advance Manuel Dr Manuel P?rez Jigato, Charg? de Recherche Luxembourg Institute of Science and Technology (LIST) Materials Research and Technology (MRT) 41 rue du Brill L-4422 BELVAUX Grand-Duch? de Luxembourg Tel (+352) 47 02 61 - 584 Fax (+352) 47 02 64 e-mail? manuel.pe...@list.lu -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20150611/f05d0035/attachment-0001.html ------------------------------ Message: 4 Date: Thu, 11 Jun 2015 20:47:23 +0430 From: Tayebeh Roohande <t.rooha...@gmail.com> Subject: [Pw_forum] spin polarization To: pw_forum@pwscf.org Message-ID: ??? <CAObL156=6E7r7V5CcKPs7sfiVMFnpPtzOncuiCwKm0AuBbRO=q...@mail.gmail.com> Content-Type: text/plain; charset="utf-8" Dear Quantum-ESPRESSO users and developers, I want to optimize lattice parameter of my structure(SrCoO3). I calculated (relaxation)? . The lattice parameter was varied in steps of 0.005 angstrom .For magnetization of cobalt? ,I used "start magnetization"? for Co? . but in others papers lattice parameter of SrCO3 is reported by? Co ion multiplicity(spin state of cobalt)!! for example for Co ion multiplicity 4 ,lattice parameter is 3.90 and for Co ion multiplicity 6, lattice parameter is 3.954!! How Co ion multiplicity in input of? relax calculation(PW.X) is effected? here i attached input file of relax(for optimization of? lattice parameter) Sincerely Tayebeh Roohandeh modares university-IRAN -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20150611/c8ffe766/attachment-0001.html -------------- next part -------------- A non-text attachment was scrubbed... Name: sco.in Type: application/octet-stream Size: 1155 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20150611/c8ffe766/attachment-0001.obj ------------------------------ Message: 5 Date: Thu, 11 Jun 2015 22:10:55 +0200 From: Paolo Giannozzi <p.gianno...@gmail.com> Subject: Re: [Pw_forum] PLUMED and Quantum-ESPRESSO To: PWSCF Forum <pw_forum@pwscf.org> Message-ID: ??? <capmgbctkd6vaz8tewmw+q4f4jbkz+jm4hgcjmo1bwi6pcwg...@mail.gmail.com> Content-Type: text/plain; charset="utf-8" The patch for plumed v.1.3? was just updated in the svn version (to be released on june 20) and should work for CP as well. The patch for plumed v.2.0.5 may require some more work. Paolo On Wed, Jun 10, 2015 at 4:55 PM, Giovanni La Penna <glape...@iccom.cnr.it> wrote: > > Dear Quantum-ESPRESSO users and developers, > > The patch to plug PLUMED 2.0.5 into quantum-espresso 5.0.2 > (as released in the PLUMED 2.0.5 distribution) > works only on the PW code. Does this mean that any project > to plug PLUMED 2.0 into the Quantum-ESPRESSO CP code > has been abandoned? I hope not. > Any experimental patch of PLUMED 2.0 (PLUMED 1.0 works > fine) for Quantum-ESPRESSO/CP (5.0.2 or later) > is welcome for testing. > > Thank you, > >???Giovanni La Penna > > National research council of Italy (CNR) > Institute for chemistry of organometallic compounds (ICCOM) > Sesto Fiorentino (Firenze), Italy > tel.: +39 0555225264 / skype: giovannilapenna > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy hone +39-0432-558216, fax +39-0432-558222 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20150611/effe465f/attachment-0001.html ------------------------------ Message: 6 Date: Fri, 12 Jun 2015 02:19:26 +0000 From: Mostafa Youssef <myous...@mit.edu> Subject: Re: [Pw_forum] spin polarization To: "pw_forum@pwscf.org" <pw_forum@pwscf.org> Message-ID: ??? <0ae34ffc1339f64387d182a8d7e4d99b50d82...@oc11expo27.exchange.mit.edu> Content-Type: text/plain; charset="iso-8859-1" Hi Tayebeh I think all what you need to calculate a helix of magntic moments for Co ions in? SrCO3 would be: 1- Noncollinear calculations. 2- A larger supercell to accommodate the helix. 3- Fully relativistic pseudopotentials (such as those in Pslib) 4- Define different Co species each with different direction for the magnetic moment 5- You might also wish to use vc_relax rather than relax with cell_dofree to fix the volume but vary the shape of the cell. Or just vc_relax if you want to get a quick answer. I think all these ingredients are available and Pwscf is ready to tackle SrCO3 ! Mostafa Youssef MIT -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20150612/4090e665/attachment-0001.html ------------------------------ _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum End of Pw_forum Digest, Vol 95, Issue 11 **************************************** -------------- next part -------------- A non-text attachment was scrubbed... Name: Zuntu-pwscf enquiry Type: application/octet-stream Size: 2250 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20150615/732d0e9c/attachment-0001.obj ------------------------------ Message: 5 Date: Mon, 15 Jun 2015 11:34:53 +0200 From: Paolo Giannozzi <p.gianno...@gmail.com> Subject: Re: [Pw_forum] Pw_forum Digest, Vol 95, Issue 11 To: PWSCF Forum <pw_forum@pwscf.org> Message-ID: <capmgbcvzlubenkz9jjpycpbd_sy0oj2xaele9_wxd4jsazt...@mail.gmail.com> Content-Type: text/plain; charset="utf-8" On Mon, Jun 15, 2015 at 10:56 AM, Yusuf Zuntu <yz...@yahoo.com> wrote: Input files for relax and scf attached. > they use different pseudopotentials and k-points P. -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy hone +39-0432-558216, fax +39-0432-558222 -------------- next part -------------- An HTML attachment was scrubbed... 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