[Pw_forum] about phonon calculation
Dear all, For phonon calculation, the LO and TO are distinguished in this program? Thanks in advance! Best Regards! Yu Hailin College of Physics & Electronic Enginerring, Changshu Institute of Technology China___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] about phonon calculation
The user's guide say that this package can calculate phonon frequencies and eigenvectors, while I have not found any information about that. I will be very grateful for you help to tell me how i can get the phonon eigenvectors. Hong Zhang -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131028/c1cb82ca/attachment.html
[Pw_forum] about phonon calculation
Hi! Sorry, didn't notice that your material was a semiconductor. Check occupation anyway. Best, Adam Jacobsson From: adams_mejl at hotmail.comTo: pw_forum@pwscf.orgDate: Mon, 22 Dec 2008 21:19:22 +0100Subject: Re: [Pw_forum] about phonon calculation Hi! Regarding k-points: The program will use symmetry to reduce the amount of used k-points as much as possible, i.e. those found in the irreducible BZ. Those might just be 60 in your case.Regarding phonons: You need to change occupation from smearing. That one is appropriate for metals but not for insulators. Use 'fixed' instead. Check the documentation for details. Best,Adam Jacobsson Date: Mon, 22 Dec 2008 16:05:50 +0530From: lataprem29 at gmail.comTo: pw_forum at pwscf.orgSubject: [Pw_forum] about phonon calculationDear Pwscf users,Here I am sending you the input file of Li2S (large band gap semi-conductor) for scf and phonon calculations. I have some queries regarding this1. For electronic calculation i am using 8x8x8 k-points which results in only 60 points. Is it enough to do correct electronic calculations?With these 60 points only, I calculated the bulk mobulus and the equilibrium lattice constants, which matches well with the experiment and other theoritical results.2. For phonon calculation, I didnt get the LO-TO splitting. Can you please tell me what more parameters i will use to get the splitting. I set epsil .true., but it gives the error from phq_readin : error # 1 no elec. field with metalsAny suggestion is highly apperciable li2s.scf.in&CONTROL calculation = 'scf' , restart_mode = 'from_scratch' , outdir = './OUT',pseudo_dir = '/root/bipul/espresso-4.0.1/pseudo/Li2S', prefix = 'Li2S', etot_conv_thr = 1.0d-5 , forc_conv_thr = 1.0d-4 , tstress = .true. , tprnfor = .true. , dt = 80 / &SYSTEM ibrav = 2, celldm(1) = 10.72700, nat = 3, ntyp = 2 , ecutwfc = 32, ecutrho = 600, occupations = 'smearing' ,smearing = 'methfessel-paxton', degauss = 0.01 / &ELECTRONS mixing_beta = 0.5 ,conv_thr = 1.0d-8 diagonalization = 'david' , / &IONS /ATOMIC_SPECIES S 32.066 S.pw91-van_ak.UPF Li 6.914 Li.pw91-s-van_ak.UPFATOMIC_POSITIONS (crystal)S 0.0 0.0 0.0Li 0.25 0.25 0.25Li 0.75 0.75 0.75K_POINTS automatic 8 8 8 1 1 1li2s.ph.inphonons of Li2S &inputph ! recover =.true., tr2_ph=1.0d-12, alpha_mix(1)=0.6, prefix='Li2S', ! fildvscf='li2sdv', amass(1)=32.066, amass(2)=6.941, outdir='./OUT', fildyn='li2s.dyn', ! elph=.true., ! trans=.true., ldisp=.true. nq1=4, nq2=4, nq3=4 /-- Premlata PanditPh.d. student,Barkatullah university,Bhopal 462026,MP, India L?gg till karta och v?gbeskrivning f?r din fest. Visa v?gen! _ H?stst?da med nya dammsugarp?sar. http://www.inkclub.com/msn9 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20081222/2ed282d1/attachment.htm
[Pw_forum] about phonon calculation
Hi! Regarding k-points: The program will use symmetry to reduce the amount of used k-points as much as possible, i.e. those found in the irreducible BZ. Those might just be 60 in your case. Regarding phonons: You need to change occupation from smearing. That one is appropriate for metals but not for insulators. Use 'fixed' instead. Check the documentation for details. Best, Adam Jacobsson Date: Mon, 22 Dec 2008 16:05:50 +0530From: lataprem29 at gmail.comTo: pw_forum at pwscf.orgSubject: [Pw_forum] about phonon calculationDear Pwscf users,Here I am sending you the input file of Li2S (large band gap semi-conductor) for scf and phonon calculations. I have some queries regarding this1. For electronic calculation i am using 8x8x8 k-points which results in only 60 points. Is it enough to do correct electronic calculations?With these 60 points only, I calculated the bulk mobulus and the equilibrium lattice constants, which matches well with the experiment and other theoritical results.2. For phonon calculation, I didnt get the LO-TO splitting. Can you please tell me what more parameters i will use to get the splitting. I set epsil .true., but it gives the error from phq_readin : error # 1 no elec. field with metalsAny suggestion is highly apperciable li2s.scf.in&CONTROL calculation = 'scf' , restart_mode = 'from_scratch' , outdir = './OUT',pseudo_dir = '/root/bipul/espresso-4.0.1/pseudo/Li2S', prefix = 'Li2S', etot_conv_thr = 1.0d-5 , forc_conv_thr = 1.0d-4 , tstress = .true. , tprnfor = .true. , dt = 80 / &SYSTEM ibrav = 2, celldm(1) = 10.72700, nat = 3, ntyp = 2 , ecutwfc = 32, ecutrho = 600, occupations = 'smearing' ,smearing = 'methfessel-paxton', degauss = 0.01 / &ELECTRONS mixing_beta = 0.5 ,conv_thr = 1.0d-8 diagonalization = 'david' , / &IONS /ATOMIC_SPECIES S 32.066 S.pw91-van_ak.UPF Li 6.914 Li.pw91-s-van_ak.UPFATOMIC_POSITIONS (crystal)S 0.0 0.0 0.0Li 0.25 0.25 0.25Li 0.75 0.75 0.75K_POINTS automatic 8 8 8 1 1 1li2s.ph.inphonons of Li2S &inputph ! recover =.true., tr2_ph=1.0d-12, alpha_mix(1)=0.6, prefix='Li2S', ! fildvscf='li2sdv', amass(1)=32.066, amass(2)=6.941, outdir='./OUT', fildyn='li2s.dyn', ! elph=.true., ! trans=.true., ldisp=.true. nq1=4, nq2=4, nq3=4 /-- Premlata PanditPh.d. student,Barkatullah university,Bhopal 462026,MP, India _ Hetaste modetipsen & h?rligaste sk?nhetstesterna! http://salongk.msn.se/ -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20081222/3b2b426b/attachment.htm
[Pw_forum] about phonon calculation
Dear Pwscf users, Here I am sending you the input file of Li2S (large band gap semi-conductor) for scf and phonon calculations. I have some queries regarding this 1. For electronic calculation i am using 8x8x8 k-points which results in only 60 points. Is it enough to do correct electronic calculations? With these 60 points only, I calculated the bulk mobulus and the equilibrium lattice constants, which matches well with the experiment and other theoritical results. 2. For phonon calculation, I didnt get the LO-TO splitting. Can you please tell me what more parameters i will use to get the splitting. I set epsil .true., but it gives the error from phq_readin : error # 1 no elec. field with metals Any suggestion is highly apperciable li2s.scf.in &CONTROL calculation = 'scf' , restart_mode = 'from_scratch' , outdir = './OUT', pseudo_dir = '/root/bipul/espresso-4.0.1/pseudo/Li2S', prefix = 'Li2S', etot_conv_thr = 1.0d-5 , forc_conv_thr = 1.0d-4 , tstress = .true. , tprnfor = .true. , dt = 80 / &SYSTEM ibrav = 2, celldm(1) = 10.72700, nat = 3, ntyp = 2 , ecutwfc = 32, ecutrho = 600, occupations = 'smearing' , smearing = 'methfessel-paxton', degauss = 0.01 / &ELECTRONS mixing_beta = 0.5 , conv_thr = 1.0d-8 diagonalization = 'david' , / &IONS / ATOMIC_SPECIES S 32.066 S.pw91-van_ak.UPF Li 6.914 Li.pw91-s-van_ak.UPF ATOMIC_POSITIONS (crystal) S 0.0 0.0 0.0 Li 0.25 0.25 0.25 Li 0.75 0.75 0.75 K_POINTS automatic 8 8 8 1 1 1 li2s.ph.in phonons of Li2S &inputph ! recover =.true., tr2_ph=1.0d-12, alpha_mix(1)=0.6, prefix='Li2S', ! fildvscf='li2sdv', amass(1)=32.066, amass(2)=6.941, outdir='./OUT', fildyn='li2s.dyn', ! elph=.true., ! trans=.true., ldisp=.true. nq1=4, nq2=4, nq3=4 / -- Premlata Pandit Ph.d. student, Barkatullah university, Bhopal 462026, MP, India -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20081222/38b7a2a5/attachment.htm
[Pw_forum] about phonon calculation
On Wednesday 06 September 2006 13:15, Ezad Shojaee wrote: > i wonder if anyone could tell me where can i find a lecture about > "representations" ( for the use in phonon calculation) ? it depends. For irreducible representations in general, any textbook in group theory. For their specific usage in the phonon code, there isn't much more that the code itself and comments in the code, unfortunately 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
hi i wonder if anyone could tell me where can i find a lecture about "representations" ( for the use in phonon calculation ? _ FREE pop-up blocking with the new MSN Toolbar - get it now! http://toolbar.msn.click-url.com/go/onm00200415ave/direct/01/
[Pw_forum] about phonon calculation
hi i am performing phonon calculation for Anatase and i want to calculate one speciefic mode only (to find out the # of k-points that the speciefied mode converges then use the full-mode calculation with the same grid ) what should i do to calculate one special mode ? _ Don't just search. Find. Check out the new MSN Search! http://search.msn.click-url.com/go/onm00200636ave/direct/01/
[Pw_forum] about phonon calculation
Hi, I never did such a kind of calculations, but I am aware of this from INPUT_PH modenum for single mode calculation -1 If not set here, will be read from file .save if modenum.ne.0 => nat_todo = 0; nrapp = 1; list(1) = modenum So, specify a mode number you are interested in Your.ph.in file. Hope it helps. Bests, Eyvaz. --- Ezad Shojaee wrote: > hi > i am performing phonon calculation for Anatase and i > want to calculate one > speciefic mode only (to find out the # of k-points > that the speciefied mode > converges then use the full-mode calculation with > the same grid ) > what should i do to calculate one special mode ? > > _ > Don't just search. Find. Check out the new MSN > Search! > http://search.msn.click-url.com/go/onm00200636ave/direct/01/ > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > __ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com
[Pw_forum] about phonon calculation
>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 thanks for your note i want to know how should i choose the q-points grid in the phonon calculation , not to have this problem ? _ Don't just search. Find. Check out the new MSN Search! http://search.msn.com/
[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] about phonon calculation
hi i have made a phonon calculation with a small grid (221) so i have 3 dynamical matrices files.when i want to calculate the IFC's in the real space with q2r.x , there is no dielectric tensor & i have this error too : Dielectric Tensor not found nqs=1 q= 0. 0. 0. reading force constants from file TiO2.dyn2 nqs=4 q= 0. -0.5000 -0.19891789 q= 0. 0.5000 -0.19891789 %%% from init : error # 1 q not allowed %%% stopping ... is the small grid , the problem ? any suggestion will be appreciated _ Express yourself instantly with MSN Messenger! Download today it's FREE! http://messenger.msn.click-url.com/go/onm00200471ave/direct/01/
[Pw_forum] about phonon calculation
On Wednesday 14 September 2005 05:30, sun jason wrote: > when q2r.x begin to run, it crashed, and said "q not allow..." > > what's wrong? your grid of q points should be something like: (2pi/a)*(1/4)*( I, J*a/b, K*a/c ) with I, J,K integers running from 0 to 3. Is it? I don't think so P. -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale SuperiorePhone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy
[Pw_forum] about phonon calculation
Dear all, I encounter a problem when I calculate the phonon frequency of an orthorhombic lattice, I use 4*4*4 to test, the scf,nscf and phonon calculations are ok but when q2r.x begin to run, it crashed, and said "q not allow..." what's wrong? any suggestions would be appreciated. the lattice of my system is like this: &SYSTEM ibrav = 8, A = 2.5383, B = 2.5126 , C = 3.6069 , cosAB = 0 , cosAC = 0 , cosBC = 0 , / K_POINTS AUTOMATIC 4 4 4 0 0 0 -- I used k-points of a (444) uniform grid of the primertive orthorhombic lattice to test qpoints="0.250,0.000,0.000\ 0.500,0.000,0.000\ 0.000,0.2525508,0.000\ 0.250,0.2525508,0.000\ 0.500,0.2525508,0.000\ 0.000,0.5051015,0.000\ 0.250,0.5051015,0.000\ 0.500,0.5051015,0.000\ 0.000,0.000,0.1759324\ 0.250,0.000,0.1759324\ 0.500,0.000,0.1759324\ 0.000,0.2525508,0.1759324\ 0.250,0.2525508,0.1759324\ 0.500,0.2525508,0.1759324\ 0.000,0.5051015,0.1759324\ 0.250,0.5051015,0.1759324\ 0.500,0.5051015,0.1759324\ 0.000,0.000,0.3518649\ 0.250,0.000,0.3518649\ 0.500,0.000,0.3518649\ 0.000,0.2525508,0.3518649\ 0.250,0.2525508,0.3518649\ 0.500,0.2525508,0.3518649\ 0.000,0.5051015,0.3518649\ 0.250,0.5051015,0.3518649\ 0.500,0.5051015,0.3518649" cat > q2r.in < C(R)...\c" $Q2R_COMMAND < q2r.in > q2r.out $ECHO " done" and the output file of q2r.x is like this: -- reading dyn.mat. from file test.dynG macroscopic fields = T 6.77491 0.0 0.0 0.0 5.88300 0.0 0.0 0.0 5.92033 na=1 1.05118 0.0 0.0 0.0 1.32053 0.0 0.0 0.0 1.56316 na=2 1.76349 0.0 0.0 0.0 0.84508 0.0 0.0 0.0 1.18992 na=3 -1.88952 0.0 0.0 0.0 -1.55326 0.0 0.0 0.0 -1.58880 na=4 -1.63859 0.0 0.0 0.0 -1.20512 0.0 0.0 0.0 -1.21948 nqs=1 q= 0. 0. 0. reading dyn.mat. from file dyn.0.250,0.000,0.000 nqs=2 q= 0.2500 0. 0. q= -0.2500 0. 0. reading dyn.mat. from file dyn.0.500,0.000,0.000 nqs=1 q= 0.5000 0. 0. reading dyn.mat. from file dyn.0.000,0.2525508,0.000 nqs=2 q= 0. 0.25255080 0. %% from init : error # 1 q not allowed %% stopping ... --- best regards, == Jian Sun Physics Dept. of Nanjing University National Lab. of Solid State Microstructures 22 Hankou Road, Gulou District Nanjing, Jiangsu Province 210093 China ==
[Pw_forum] about phonon calculation
Hi Jason, Please be patient and do not spam. Your problem, more likely is connected to q-points you used. More precisely, based on information you provided I could not reproduce the same q-points. As example, your particular q-point for which you have got the error is q= 0. 0.25255080 0. But I have q= 0.000 0.2525571 0.000 using both pw.x and kpoints.x. There is a difference for other q-points, too. I do not think that the difference is due to the use of different compilers/CPU/OS. So, please check your q-points. By the way, you can reduce eps in q2r.f90 down to 1.0d-6, recompile tools and look what happens. Bests, Eyvaz. --- sun jason < --- sun jason wrote: > Dear all, > > I encounter a problem when I calculate the phonon > frequency of an > orthorhombic lattice, I use 4*4*4 to test, the > scf,nscf and phonon > calculations are ok > but when q2r.x begin to run, it crashed, and said "q > not allow..." > > what's wrong? any suggestions would be appreciated. > > the lattice of my system is like this: > > > &SYSTEM >ibrav = 8, >A = 2.5383, >B = 2.5126 , >C = 3.6069 , >cosAB = 0 , >cosAC = 0 , >cosBC = 0 , > > / > K_POINTS AUTOMATIC > 4 4 4 0 0 0 > -- > > I used k-points of a (444) uniform grid of the > primertive orthorhombic > lattice to test > > qpoints="0.250,0.000,0.000\ > 0.500,0.000,0.000\ > 0.000,0.2525508,0.000\ > 0.250,0.2525508,0.000\ > 0.500,0.2525508,0.000\ > 0.000,0.5051015,0.000\ > 0.250,0.5051015,0.000\ > 0.500,0.5051015,0.000\ > 0.000,0.000,0.1759324\ > 0.250,0.000,0.1759324\ > 0.500,0.000,0.1759324\ > 0.000,0.2525508,0.1759324\ > 0.250,0.2525508,0.1759324\ > 0.500,0.2525508,0.1759324\ > 0.000,0.5051015,0.1759324\ > 0.250,0.5051015,0.1759324\ > 0.500,0.5051015,0.1759324\ > 0.000,0.000,0.3518649\ > 0.250,0.000,0.3518649\ > 0.500,0.000,0.3518649\ > 0.000,0.2525508,0.3518649\ > 0.250,0.2525508,0.3518649\ > 0.500,0.2525508,0.3518649\ > 0.000,0.5051015,0.3518649\ > 0.250,0.5051015,0.3518649\ > 0.500,0.5051015,0.3518649" > > > cat > q2r.in < &input >nr1=4, nr2=4, nr3=4, zasr=.true., > fild='test444.fc' > / > 27 > test.dynG > dyn.0.250,0.000,0.000 > dyn.0.500,0.000,0.000 > dyn.0.000,0.2525508,0.000 > dyn.0.250,0.2525508,0.000 > dyn.0.500,0.2525508,0.000 > dyn.0.000,0.5051015,0.000 > dyn.0.250,0.5051015,0.000 > dyn.0.500,0.5051015,0.000 > dyn.0.000,0.000,0.1759324 > dyn.0.250,0.000,0.1759324 > dyn.0.500,0.000,0.1759324 > dyn.0.000,0.2525508,0.1759324 > dyn.0.250,0.2525508,0.1759324 > dyn.0.500,0.2525508,0.1759324 > dyn.0.000,0.5051015,0.1759324 > dyn.0.250,0.5051015,0.1759324 > dyn.0.500,0.5051015,0.1759324 > dyn.0.000,0.000,0.3518649 > dyn.0.250,0.000,0.3518649 > dyn.0.500,0.000,0.3518649 > dyn.0.000,0.2525508,0.3518649 > dyn.0.250,0.2525508,0.3518649 > dyn.0.500,0.2525508,0.3518649 > dyn.0.000,0.5051015,0.3518649 > dyn.0.250,0.5051015,0.3518649 > dyn.0.500,0.5051015,0.3518649 > EOF > > $ECHO " transforming C(q) => C(R)...\c" > $Q2R_COMMAND < q2r.in > q2r.out > $ECHO " done" > > and the output file of q2r.x is like this: > -- > reading dyn.mat. from file > test.dynG > > > > macroscopic fields = T >6.77491 0.0 0.0 >0.0 5.88300 0.0 >0.0 0.0 5.92033 > na=1 >1.05118 0.0 0.0 >0.0 1.32053 0.0 >0.0 0.0 1.56316 > na=2 >1.76349 0.0 0.0 >0.0 0.84508 0.0 >0.0 0.0 1.18992 > na=3 > -1.88952 0.0 0.0 >0.0 -1.55326 0.0 >0.0 0.0 -1.58880 > na=4 > -1.63859 0.0 0.0 >0.0 -1.20512 0.0 >0.0 0.0 -1.21948 > nqs=1 > q= 0. 0. 0. > reading dyn.mat. from file > dyn.0.250,0.000,0.000 > > > > nqs=2 > q= 0.2500 0. 0. > q= -0.2500 0. 0. > reading dyn.mat. from file > dyn.0.500,0.000,0.000 >
