[Pw_forum] Davidson diagonalization with overlap
Dear Giuseppe Mattioli Thank you very much for your kind replay . When I relax the structure, the calculation process stops here iteration # 4 ecut=30.00 Ry beta=0.70 Davidson diagonalization with overlap. And I google it and have found this http://www.democritos.it/pipermail/pw_forum/2003-June/000374.html. I can not fully understand it, so it appears to me that there in a problem in my calculation. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/2015/c1c21fea/attachment-0001.htm
[Pw_forum] Query on "e-ph coupling"
Never mind, i figured that out myself. Thanks Ajit
[Pw_forum] What kind of calculation needs wavefunction files created by pw.x ?
> Actually, wavefunctions are not needed for DOS calculations, but they are for projected-DOS ones. For calculations with bands.x, you will need wavefunctions only in conjunction with the lsym=.TRUE. option. Other standard calculations that require wavefunctions are, for instance, LDOS (and STM images), Wannier function analysis and maybe others. Also, sometimes you may want to use the final charge and wavefunctions as a starting guess for a successive calculation with pw.x. Thank you very much for these detailed explanation. > ? Gabriele Sclauzero, EPFL SB ITP CSEA >PH H2 462, Station 3, CH-1015 Lausanne > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum Wu F, College of Chemistry and Molecular Engineering, Peking University.
[Pw_forum] problem about pp.x: namelist plot not found or invalid
Thank you very much for your patient. since the bash script was a little bit complex, the careless and low level error occurred. Next time, I will check my input more carefully. -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea At 2011-11-15 19:50:18,"Guido Fratesi" wrote: >No, the order within the namelist is not important, but you solved the >problem by correctly typing the variable names. >GF > >Il 11/15/2011 12:47 PM, GAO Zhe ha scritto: >> Oh, I am sorry to bother~ I have found the problem. >> This problem occurred when filepp(i) have not been written together, i.e.: >> filepp(1) >> filepp(2) >> >> filepp(max) >> weight(1) >> weight(2) >> >> weight(max) >> is the only right way to create the input file. >> >> >> At 2011-11-15 19:29:46,"GAO Zhe" wrote: >> >> Dear QE developer and users: >> Hi >> I am using pp.x to generate the charge density file on certain >> surface. The work for namelist, , worked very well. >> However, when I wanna summary the results from to xcrysden >> file, the error occurred: >> chdens, namelist plot not found or invalid, exiting >> Actually, I changed chdens.f90 a little bit on INTEGER, PARAMETER :: >> nfilemax = 30, but I do not think this is the reason to meet such a >> problem~ Since if I create a short input file by PWGUI, then it >> works well. However, even if the short one created by myself, the >> same error happened. >> Now, I need to summary more than 20 |psi|^2files due to the density >> k-points mesh, so it is impossible to build the input file via >> PWGUI's help. >> I checked chdens.f90, again, but I cannot understand the meaning of >> error~ >> Any suggetstion will be welcome. >> P.S.: This is my input file (the file have generated in the >> previous steps) : >> >> / >> >> nfile = 27 , >> filpp(1) = 'CD_1.dat' , >> weight(1) = 0.016 , >> filpp(2) = 'CD_2.dat' , >> weight(2) = 0.032 , >> filpp(3) = 'CD_3.dat' , >> weight(3) = 0.032 , >> filpp(4) = 'CD_4.dat' , >> weight(4) = 0.032 , >> filpp(5) = 'CD_5.dat' , >> weight(5) = 0.064 , >> filpp(6) = 'CD_6.dat' , >> weight(6) = 0.064 , >> filpp(7) = 'CD_7.dat' , >> weight(7) = 0.032 , >> filpp(8) = 'CD_8.dat' , >> weight(8) = 0.064 , >> filpp(9) = 'CD_9.dat' , >> weight(9) = 0.064 , >> filpp(10) = 'CD_10.dat' , >> weight(10) = 0.032 , >> filpp(11) = 'CD_11.dat' , >> weight(11) = 0.064 , >> filpp(12) = 'CD_12.dat' , >> weight(12) = 0.064 , >> filpp(13) = 'CD_13.dat' , >> weight(13) = 0.064 , >> filpp(14) = 'CD_14.dat' , >> weight(14) = 0.128 , >> filpp(15) = 'CD_15.dat' , >> weight(15) = 0.128 , >> filpp(16) = 'CD_16.dat' , >> weight(16) = 0.064 , >> filpp(17) = 'CD_17.dat' , >> weight(17) = 0.128 , >> filpp(18) = 'CD_18.dat' , >> weight(18) = 0.128 , >> filpp(19) = 'CD_19.dat' , >> weight(19) = 0.032 , >> filpp(20) = 'CD_20.dat' , >> weight(20) = 0.064 , >> filpp(21) = 'CD_21.dat' , >> weight(21) = 0.064 , >> filpp(22) = 'CD_22.dat' , >> weight(22) = 0.064 , >> filpp(23) = 'CD_23.dat' , >> weight(23) = 0.128 , >> filpp(24) = 'CD_24.dat' , >> weight(24) = 0.128 , >> filpp(25) = 'CD_25.dat' , >> weight(25) = 0.064 , >> filpp(26) = 'CD_26.dat' , >> weight(26) = 0.128 , >> filpp(27) = 'CD_27.dat' , >> weight(27) = 0.128 , >> fileout = 'CDresult.xsf' , >> iflag = 2 , >> output_format = 3 , >> e1(1) = 2.0, >> e1(2) = 0.0, >> e1(3) = 0.0, >> e2(1) = 0.0, >> e2(2) = 2.0, >> e2(3) = 0.0, >> x0(1) = 0.0, >> x0(2) = 0.0, >> x0(3) = 0.0, >> nx = 45 , >> ny = 45 , >> / >> >> >> >> -- >> GAO Zhe >> CMC Lab, MSE, SNU, Seoul, S.Korea >> >> >> >> >> >> >> ___ >> 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/2015/d2b65c9c/attachment.htm
[Pw_forum] problem about pp.x: namelist plot not found or invalid
I am sorry, this is my mistake, but I thing the order of filepp(i) and weight(i) could be another problem. At 2011-11-15 19:44:40,"Guido Fratesi" wrote: >Dear Gao Zhe, >"filpp" should be "filepp", at least. >Guido > >Il 11/15/2011 12:29 PM, GAO Zhe ha scritto: >> Dear QE developer and users: >> Hi >> I am using pp.x to generate the charge density file on certain surface. >> The work for namelist, , worked very well. >> However, when I wanna summary the results from to xcrysden >> file, the error occurred: >> chdens, namelist plot not found or invalid, exiting >> Actually, I changed chdens.f90 a little bit on INTEGER, PARAMETER :: >> nfilemax = 30, but I do not think this is the reason to meet such a >> problem~ Since if I create a short input file by PWGUI, then it works >> well. However, even if the short one created by myself, the same error >> happened. >> Now, I need to summary more than 20 |psi|^2files due to the density >> k-points mesh, so it is impossible to build the input file via PWGUI's help. >> I checked chdens.f90, again, but I cannot understand the meaning of error~ >> Any suggetstion will be welcome. >> P.S.: This is my input file (the file have generated in the >> previous steps) : >> >> / >> >> nfile = 27 , >> filpp(1) = 'CD_1.dat' , >> weight(1) = 0.016 , >> filpp(2) = 'CD_2.dat' , >> weight(2) = 0.032 , >> filpp(3) = 'CD_3.dat' , >> weight(3) = 0.032 , >> filpp(4) = 'CD_4.dat' , >> weight(4) = 0.032 , >> filpp(5) = 'CD_5.dat' , >> weight(5) = 0.064 , >> filpp(6) = 'CD_6.dat' , >> weight(6) = 0.064 , >> filpp(7) = 'CD_7.dat' , >> weight(7) = 0.032 , >> filpp(8) = 'CD_8.dat' , >> weight(8) = 0.064 , >> filpp(9) = 'CD_9.dat' , >> weight(9) = 0.064 , >> filpp(10) = 'CD_10.dat' , >> weight(10) = 0.032 , >> filpp(11) = 'CD_11.dat' , >> weight(11) = 0.064 , >> filpp(12) = 'CD_12.dat' , >> weight(12) = 0.064 , >> filpp(13) = 'CD_13.dat' , >> weight(13) = 0.064 , >> filpp(14) = 'CD_14.dat' , >> weight(14) = 0.128 , >> filpp(15) = 'CD_15.dat' , >> weight(15) = 0.128 , >> filpp(16) = 'CD_16.dat' , >> weight(16) = 0.064 , >> filpp(17) = 'CD_17.dat' , >> weight(17) = 0.128 , >> filpp(18) = 'CD_18.dat' , >> weight(18) = 0.128 , >> filpp(19) = 'CD_19.dat' , >> weight(19) = 0.032 , >> filpp(20) = 'CD_20.dat' , >> weight(20) = 0.064 , >> filpp(21) = 'CD_21.dat' , >> weight(21) = 0.064 , >> filpp(22) = 'CD_22.dat' , >> weight(22) = 0.064 , >> filpp(23) = 'CD_23.dat' , >> weight(23) = 0.128 , >> filpp(24) = 'CD_24.dat' , >> weight(24) = 0.128 , >> filpp(25) = 'CD_25.dat' , >> weight(25) = 0.064 , >> filpp(26) = 'CD_26.dat' , >> weight(26) = 0.128 , >> filpp(27) = 'CD_27.dat' , >> weight(27) = 0.128 , >> fileout = 'CDresult.xsf' , >> iflag = 2 , >> output_format = 3 , >> e1(1) = 2.0, >> e1(2) = 0.0, >> e1(3) = 0.0, >> e2(1) = 0.0, >> e2(2) = 2.0, >> e2(3) = 0.0, >> x0(1) = 0.0, >> x0(2) = 0.0, >> x0(3) = 0.0, >> nx = 45 , >> ny = 45 , >> / >> >> >> >> -- >> GAO Zhe >> CMC Lab, MSE, SNU, Seoul, S.Korea >> >> >> >> >> ___ >> 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/2015/69f67b40/attachment-0001.htm
[Pw_forum] problem about pp.x: namelist plot not found or invalid
Oh, I am sorry to bother~ I have found the problem. This problem occurred when filepp(i) have not been written together, i.e.: filepp(1) filepp(2) filepp(max) weight(1) weight(2) weight(max) is the only right way to create the input file. At 2011-11-15 19:29:46,"GAO Zhe" wrote: Dear QE developer and users: Hi I am using pp.x to generate the charge density file on certain surface. The work for namelist, , worked very well. However, when I wanna summary the results from to xcrysden file, the error occurred: chdens, namelist plot not found or invalid, exiting Actually, I changed chdens.f90 a little bit on INTEGER, PARAMETER :: nfilemax = 30, but I do not think this is the reason to meet such a problem~ Since if I create a short input file by PWGUI, then it works well. However, even if the short one created by myself, the same error happened. Now, I need to summary more than 20 |psi|^2 files due to the density k-points mesh, so it is impossible to build the input file via PWGUI's help. I checked chdens.f90, again, but I cannot understand the meaning of error~ Any suggetstion will be welcome. P.S.: This is my input file (the file have generated in the previous steps) : / nfile = 27 , filpp(1) = 'CD_1.dat' , weight(1) = 0.016 , filpp(2) = 'CD_2.dat' , weight(2) = 0.032 , filpp(3) = 'CD_3.dat' , weight(3) = 0.032 , filpp(4) = 'CD_4.dat' , weight(4) = 0.032 , filpp(5) = 'CD_5.dat' , weight(5) = 0.064 , filpp(6) = 'CD_6.dat' , weight(6) = 0.064 , filpp(7) = 'CD_7.dat' , weight(7) = 0.032 , filpp(8) = 'CD_8.dat' , weight(8) = 0.064 , filpp(9) = 'CD_9.dat' , weight(9) = 0.064 , filpp(10) = 'CD_10.dat' , weight(10) = 0.032 , filpp(11) = 'CD_11.dat' , weight(11) = 0.064 , filpp(12) = 'CD_12.dat' , weight(12) = 0.064 , filpp(13) = 'CD_13.dat' , weight(13) = 0.064 , filpp(14) = 'CD_14.dat' , weight(14) = 0.128 , filpp(15) = 'CD_15.dat' , weight(15) = 0.128 , filpp(16) = 'CD_16.dat' , weight(16) = 0.064 , filpp(17) = 'CD_17.dat' , weight(17) = 0.128 , filpp(18) = 'CD_18.dat' , weight(18) = 0.128 , filpp(19) = 'CD_19.dat' , weight(19) = 0.032 , filpp(20) = 'CD_20.dat' , weight(20) = 0.064 , filpp(21) = 'CD_21.dat' , weight(21) = 0.064 , filpp(22) = 'CD_22.dat' , weight(22) = 0.064 , filpp(23) = 'CD_23.dat' , weight(23) = 0.128 , filpp(24) = 'CD_24.dat' , weight(24) = 0.128 , filpp(25) = 'CD_25.dat' , weight(25) = 0.064 , filpp(26) = 'CD_26.dat' , weight(26) = 0.128 , filpp(27) = 'CD_27.dat' , weight(27) = 0.128 , fileout = 'CDresult.xsf' , iflag = 2 , output_format = 3 , e1(1) = 2.0, e1(2) = 0.0, e1(3) = 0.0, e2(1) = 0.0, e2(2) = 2.0, e2(3) = 0.0, x0(1) = 0.0, x0(2) = 0.0, x0(3) = 0.0, nx = 45 , ny = 45 , / -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/2015/5769bf63/attachment.htm
[Pw_forum] problem about pp.x: namelist plot not found or invalid
Dear QE developer and users: Hi I am using pp.x to generate the charge density file on certain surface. The work for namelist, , worked very well. However, when I wanna summary the results from to xcrysden file, the error occurred: chdens, namelist plot not found or invalid, exiting Actually, I changed chdens.f90 a little bit on INTEGER, PARAMETER :: nfilemax = 30, but I do not think this is the reason to meet such a problem~ Since if I create a short input file by PWGUI, then it works well. However, even if the short one created by myself, the same error happened. Now, I need to summary more than 20 |psi|^2 files due to the density k-points mesh, so it is impossible to build the input file via PWGUI's help. I checked chdens.f90, again, but I cannot understand the meaning of error~ Any suggetstion will be welcome. P.S.: This is my input file (the file have generated in the previous steps) : / nfile = 27 , filpp(1) = 'CD_1.dat' , weight(1) = 0.016 , filpp(2) = 'CD_2.dat' , weight(2) = 0.032 , filpp(3) = 'CD_3.dat' , weight(3) = 0.032 , filpp(4) = 'CD_4.dat' , weight(4) = 0.032 , filpp(5) = 'CD_5.dat' , weight(5) = 0.064 , filpp(6) = 'CD_6.dat' , weight(6) = 0.064 , filpp(7) = 'CD_7.dat' , weight(7) = 0.032 , filpp(8) = 'CD_8.dat' , weight(8) = 0.064 , filpp(9) = 'CD_9.dat' , weight(9) = 0.064 , filpp(10) = 'CD_10.dat' , weight(10) = 0.032 , filpp(11) = 'CD_11.dat' , weight(11) = 0.064 , filpp(12) = 'CD_12.dat' , weight(12) = 0.064 , filpp(13) = 'CD_13.dat' , weight(13) = 0.064 , filpp(14) = 'CD_14.dat' , weight(14) = 0.128 , filpp(15) = 'CD_15.dat' , weight(15) = 0.128 , filpp(16) = 'CD_16.dat' , weight(16) = 0.064 , filpp(17) = 'CD_17.dat' , weight(17) = 0.128 , filpp(18) = 'CD_18.dat' , weight(18) = 0.128 , filpp(19) = 'CD_19.dat' , weight(19) = 0.032 , filpp(20) = 'CD_20.dat' , weight(20) = 0.064 , filpp(21) = 'CD_21.dat' , weight(21) = 0.064 , filpp(22) = 'CD_22.dat' , weight(22) = 0.064 , filpp(23) = 'CD_23.dat' , weight(23) = 0.128 , filpp(24) = 'CD_24.dat' , weight(24) = 0.128 , filpp(25) = 'CD_25.dat' , weight(25) = 0.064 , filpp(26) = 'CD_26.dat' , weight(26) = 0.128 , filpp(27) = 'CD_27.dat' , weight(27) = 0.128 , fileout = 'CDresult.xsf' , iflag = 2 , output_format = 3 , e1(1) = 2.0, e1(2) = 0.0, e1(3) = 0.0, e2(1) = 0.0, e2(2) = 2.0, e2(3) = 0.0, x0(1) = 0.0, x0(2) = 0.0, x0(3) = 0.0, nx = 45 , ny = 45 , / -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/2015/2b7315c2/attachment.htm
[Pw_forum] vc-relax in QE 4.3.2
To the QE developers, In the new version of 4.3.2 Quantum Espresso, if I use 'vc-relax', I find that at the end of relaxation, the code does a new self-consistent calculation. However, if I turn on Hubbard U, the code crashes at the last self-consistent calculation due to some segmentation fault. If no Hubbard U is used, then everything is fine. I am wondering whether any one else on the forum has similar experiences and whether this might be a bug in the code or due to some compilation problems. Thank you. Hanghui Chen Department of Physics Yale University -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/2015/a05f52a3/attachment.htm
[Pw_forum] Davidson diagonalization with overlap
Dear QE users I am relaxing the structure of graphene with hydrogen adsorbed on it. But in iteration there is " Davidson diagonalization with overlap". What can be the reasons? And how to solve it . Any suggestions will be appreciated. Here is part of the out file: Writing output data file graphene.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 127989.94 secs per-process dynamical memory: 116.7 Mb Self-consistent Calculation iteration # 1 ecut=30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 total cpu time spent up to now is 129567.23 secs total energy = -1141.65432551 Ry Harris-Foulkes estimate = -1141.65612583 Ry estimated scf accuracy< 0.00636573 Ry iteration # 2 ecut=30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 2.0 total cpu time spent up to now is 130246.48 secs total energy = -1141.65417045 Ry Harris-Foulkes estimate = -1141.65465073 Ry estimated scf accuracy< 0.00113580 Ry iteration # 3 ecut=30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-07, avg # of iterations = 2.7 total cpu time spent up to now is 131108.66 secs total energy = -1141.65435750 Ry Harris-Foulkes estimate = -1141.65436350 Ry estimated scf accuracy< 0.2145 Ry iteration # 4 ecut=30.00 Ry beta=0.70 Davidson diagonalization with overlap -- == T.F.Cao DFT and phonon physics == Add: Research Laboratory for Computational Materials Sciences, Instutue of Solid State Physics,the Chinese Academy of Sciences, P.O.Box 1129, Hefei 230031, P.R.China Tel: 86-551-5591464-326(office) Fax: 86-551-5591434 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/2015/efdc5192/attachment.htm
[Pw_forum] Phonon life time calculation
Hi all I am calculating Inter atomic an-harmonic force constants ( phonon life time ) using Quantum espresso 4.3.2, for my problem I need to calculate Inter atomic an-harmonic force constants by considering interaction up to seventh nearest neighbor.So i wants to know that whether this interaction is included in Quantum espresso code ,or we need to modify the code according to our problem. -- * With Regards Tribhuwan Pandey * -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/2015/6e0a2eb5/attachment.htm
[Pw_forum] problem about pp.x: namelist plot not found or invalid
No, the order within the namelist is not important, but you solved the problem by correctly typing the variable names. GF Il 11/15/2011 12:47 PM, GAO Zhe ha scritto: > Oh, I am sorry to bother~ I have found the problem. > This problem occurred when filepp(i) have not been written together, i.e.: > filepp(1) > filepp(2) > > filepp(max) > weight(1) > weight(2) > > weight(max) > is the only right way to create the input file. > > > At 2011-11-15 19:29:46,"GAO Zhe" wrote: > > Dear QE developer and users: > Hi > I am using pp.x to generate the charge density file on certain > surface. The work for namelist, , worked very well. > However, when I wanna summary the results from to xcrysden > file, the error occurred: > chdens, namelist plot not found or invalid, exiting > Actually, I changed chdens.f90 a little bit on INTEGER, PARAMETER :: > nfilemax = 30, but I do not think this is the reason to meet such a > problem~ Since if I create a short input file by PWGUI, then it > works well. However, even if the short one created by myself, the > same error happened. > Now, I need to summary more than 20 |psi|^2files due to the density > k-points mesh, so it is impossible to build the input file via > PWGUI's help. > I checked chdens.f90, again, but I cannot understand the meaning of > error~ > Any suggetstion will be welcome. > P.S.: This is my input file (the file have generated in the > previous steps) : > > / > > nfile = 27 , > filpp(1) = 'CD_1.dat' , > weight(1) = 0.016 , > filpp(2) = 'CD_2.dat' , > weight(2) = 0.032 , > filpp(3) = 'CD_3.dat' , > weight(3) = 0.032 , > filpp(4) = 'CD_4.dat' , > weight(4) = 0.032 , > filpp(5) = 'CD_5.dat' , > weight(5) = 0.064 , > filpp(6) = 'CD_6.dat' , > weight(6) = 0.064 , > filpp(7) = 'CD_7.dat' , > weight(7) = 0.032 , > filpp(8) = 'CD_8.dat' , > weight(8) = 0.064 , > filpp(9) = 'CD_9.dat' , > weight(9) = 0.064 , > filpp(10) = 'CD_10.dat' , > weight(10) = 0.032 , > filpp(11) = 'CD_11.dat' , > weight(11) = 0.064 , > filpp(12) = 'CD_12.dat' , > weight(12) = 0.064 , > filpp(13) = 'CD_13.dat' , > weight(13) = 0.064 , > filpp(14) = 'CD_14.dat' , > weight(14) = 0.128 , > filpp(15) = 'CD_15.dat' , > weight(15) = 0.128 , > filpp(16) = 'CD_16.dat' , > weight(16) = 0.064 , > filpp(17) = 'CD_17.dat' , > weight(17) = 0.128 , > filpp(18) = 'CD_18.dat' , > weight(18) = 0.128 , > filpp(19) = 'CD_19.dat' , > weight(19) = 0.032 , > filpp(20) = 'CD_20.dat' , > weight(20) = 0.064 , > filpp(21) = 'CD_21.dat' , > weight(21) = 0.064 , > filpp(22) = 'CD_22.dat' , > weight(22) = 0.064 , > filpp(23) = 'CD_23.dat' , > weight(23) = 0.128 , > filpp(24) = 'CD_24.dat' , > weight(24) = 0.128 , > filpp(25) = 'CD_25.dat' , > weight(25) = 0.064 , > filpp(26) = 'CD_26.dat' , > weight(26) = 0.128 , > filpp(27) = 'CD_27.dat' , > weight(27) = 0.128 , > fileout = 'CDresult.xsf' , > iflag = 2 , > output_format = 3 , > e1(1) = 2.0, > e1(2) = 0.0, > e1(3) = 0.0, > e2(1) = 0.0, > e2(2) = 2.0, > e2(3) = 0.0, > x0(1) = 0.0, > x0(2) = 0.0, > x0(3) = 0.0, > nx = 45 , > ny = 45 , > / > > > > -- > GAO Zhe > CMC Lab, MSE, SNU, Seoul, S.Korea > > > > > > > ___ > 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] problem about pp.x: namelist plot not found or invalid
Dear Gao Zhe, "filpp" should be "filepp", at least. Guido Il 11/15/2011 12:29 PM, GAO Zhe ha scritto: > Dear QE developer and users: > Hi > I am using pp.x to generate the charge density file on certain surface. > The work for namelist, , worked very well. > However, when I wanna summary the results from to xcrysden > file, the error occurred: > chdens, namelist plot not found or invalid, exiting > Actually, I changed chdens.f90 a little bit on INTEGER, PARAMETER :: > nfilemax = 30, but I do not think this is the reason to meet such a > problem~ Since if I create a short input file by PWGUI, then it works > well. However, even if the short one created by myself, the same error > happened. > Now, I need to summary more than 20 |psi|^2files due to the density > k-points mesh, so it is impossible to build the input file via PWGUI's help. > I checked chdens.f90, again, but I cannot understand the meaning of error~ > Any suggetstion will be welcome. > P.S.: This is my input file (the file have generated in the > previous steps) : > > / > > nfile = 27 , > filpp(1) = 'CD_1.dat' , > weight(1) = 0.016 , > filpp(2) = 'CD_2.dat' , > weight(2) = 0.032 , > filpp(3) = 'CD_3.dat' , > weight(3) = 0.032 , > filpp(4) = 'CD_4.dat' , > weight(4) = 0.032 , > filpp(5) = 'CD_5.dat' , > weight(5) = 0.064 , > filpp(6) = 'CD_6.dat' , > weight(6) = 0.064 , > filpp(7) = 'CD_7.dat' , > weight(7) = 0.032 , > filpp(8) = 'CD_8.dat' , > weight(8) = 0.064 , > filpp(9) = 'CD_9.dat' , > weight(9) = 0.064 , > filpp(10) = 'CD_10.dat' , > weight(10) = 0.032 , > filpp(11) = 'CD_11.dat' , > weight(11) = 0.064 , > filpp(12) = 'CD_12.dat' , > weight(12) = 0.064 , > filpp(13) = 'CD_13.dat' , > weight(13) = 0.064 , > filpp(14) = 'CD_14.dat' , > weight(14) = 0.128 , > filpp(15) = 'CD_15.dat' , > weight(15) = 0.128 , > filpp(16) = 'CD_16.dat' , > weight(16) = 0.064 , > filpp(17) = 'CD_17.dat' , > weight(17) = 0.128 , > filpp(18) = 'CD_18.dat' , > weight(18) = 0.128 , > filpp(19) = 'CD_19.dat' , > weight(19) = 0.032 , > filpp(20) = 'CD_20.dat' , > weight(20) = 0.064 , > filpp(21) = 'CD_21.dat' , > weight(21) = 0.064 , > filpp(22) = 'CD_22.dat' , > weight(22) = 0.064 , > filpp(23) = 'CD_23.dat' , > weight(23) = 0.128 , > filpp(24) = 'CD_24.dat' , > weight(24) = 0.128 , > filpp(25) = 'CD_25.dat' , > weight(25) = 0.064 , > filpp(26) = 'CD_26.dat' , > weight(26) = 0.128 , > filpp(27) = 'CD_27.dat' , > weight(27) = 0.128 , > fileout = 'CDresult.xsf' , > iflag = 2 , > output_format = 3 , > e1(1) = 2.0, > e1(2) = 0.0, > e1(3) = 0.0, > e2(1) = 0.0, > e2(2) = 2.0, > e2(3) = 0.0, > x0(1) = 0.0, > x0(2) = 0.0, > x0(3) = 0.0, > nx = 45 , > ny = 45 , > / > > > > -- > GAO Zhe > CMC Lab, MSE, SNU, Seoul, S.Korea > > > > > ___ > 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] Davidson diagonalization with overlap
Dear Cao Why do you think that this is a problem? "Davidson" is the standard diagonalization algorithm of electronic degrees of freedom... I suggest accurate reading of the QE manual... HTH Giuseppe On Tuesday 15 November 2011 09:14:45 Cao TF wrote: > Dear QE users > I am relaxing the structure of graphene with hydrogen adsorbed on > it. But in iteration there is " Davidson diagonalization with overlap". > What can be the reasons? And how to solve it . Any suggestions will be > appreciated. Here is part of the out file: > Writing output data file graphene.save > NEW-OLD atomic charge density approx. for the potential > > total cpu time spent up to now is 127989.94 secs > > per-process dynamical memory: 116.7 Mb > > Self-consistent Calculation > > iteration # 1 ecut=30.00 Ry beta=0.70 > Davidson diagonalization with overlap > ethr = 1.00E-06, avg # of iterations = 4.0 > > total cpu time spent up to now is 129567.23 secs > > total energy = -1141.65432551 Ry > Harris-Foulkes estimate = -1141.65612583 Ry > estimated scf accuracy< 0.00636573 Ry > > iteration # 2 ecut=30.00 Ry beta=0.70 > Davidson diagonalization with overlap > ethr = 1.58E-06, avg # of iterations = 2.0 > > total cpu time spent up to now is 130246.48 secs > > total energy = -1141.65417045 Ry > Harris-Foulkes estimate = -1141.65465073 Ry > estimated scf accuracy< 0.00113580 Ry > > iteration # 3 ecut=30.00 Ry beta=0.70 > Davidson diagonalization with overlap > ethr = 2.83E-07, avg # of iterations = 2.7 > > total cpu time spent up to now is 131108.66 secs > > total energy = -1141.65435750 Ry > Harris-Foulkes estimate = -1141.65436350 Ry > estimated scf accuracy< 0.2145 Ry > > iteration # 4 ecut=30.00 Ry beta=0.70 > Davidson diagonalization with overlap > -- > == > T.F.Cao DFT and phonon physics > == > Add: Research Laboratory for Computational Materials Sciences, > Instutue of Solid State Physics,the Chinese Academy of Sciences, > P.O.Box 1129, Hefei 230031, P.R.China > Tel: 86-551-5591464-326(office) > Fax: 86-551-5591434 -- - Article premier - Les hommes naissent et demeurent libres et ?gaux en droits. Les distinctions sociales ne peuvent ?tre fond?es que sur l'utilit? commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? l'oppression. ? ?Giuseppe Mattioli ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?CNR - ISTITUTO DI STRUTTURA DELLA MATERIA ? ? ?v. Salaria Km 29,300 - C.P. 10 ? ? ? ? ? ? ? ? ? ?I 00015 - Monterotondo Stazione (RM) ? ? ? ? ? ? ?Tel + 39 06 90672836 - Fax +39 06 90672316 ? ? ? ?E-mail:
[Pw_forum] What kind of calculation needs wavefunction files created by pw.x ?
Il giorno 15/nov/2011, alle ore 09.22, Gabriele Sclauzero ha scritto: > Dear Wu F, > > I think you have already almost replied to your question... > > Il giorno 14/nov/2011, alle ore 16.49, WF ha scritto: > >> Hello everyone, >> From what I haved learned, pw.x generates wavefunction files under >> temporary directory, and can be collected to output directory by options >> wf_collect = .true. . It can be controlled by disk_io option to decrease the >> I/O. However I don?t really know whether should I keep this files to do >> later calculation like DOS and bands or not. > > Will you probably need to perform these calculations (only you can reply)? If > yes, then keep the files. > >> What kind of calculation needs wavefunction files created by pw.x ? > > Actually, wavefunctions are not needed for DOS calculations, but they are for > projected-DOS ones. For calculations with bands.x, you will need > wavefunctions only in conjunction with the lsym=.TRUE. option. Sorry, a small mistake here: also the old algorithm for ordering bands needs wavefunctions (but uses overlaps between wavefunctions instead of symmetry). GS > Other standard calculations that require wavefunctions are, for instance, > LDOS (and STM images), Wannier function analysis and maybe others. Also, > sometimes you may want to use the final charge and wavefunctions as a > starting guess for a successive calculation with pw.x. > > > HTH > > GS > >> Thanks. >> >> >> Wu F, >> College of Chemistry and Molecular Engineering, >> Peking University. >> >> >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum > > > ? Gabriele Sclauzero, EPFL SB ITP CSEA >PH H2 462, Station 3, CH-1015 Lausanne > > > > > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum ? Gabriele Sclauzero, EPFL SB ITP CSEA PH H2 462, Station 3, CH-1015 Lausanne -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/2015/931064a9/attachment.htm
[Pw_forum] What kind of calculation needs wavefunction files created by pw.x ?
Dear Wu F, I think you have already almost replied to your question... Il giorno 14/nov/2011, alle ore 16.49, WF ha scritto: > Hello everyone, > From what I haved learned, pw.x generates wavefunction files under > temporary directory, and can be collected to output directory by options > wf_collect = .true. . It can be controlled by disk_io option to decrease the > I/O. However I don?t really know whether should I keep this files to do later > calculation like DOS and bands or not. Will you probably need to perform these calculations (only you can reply)? If yes, then keep the files. > What kind of calculation needs wavefunction files created by pw.x ? Actually, wavefunctions are not needed for DOS calculations, but they are for projected-DOS ones. For calculations with bands.x, you will need wavefunctions only in conjunction with the lsym=.TRUE. option. Other standard calculations that require wavefunctions are, for instance, LDOS (and STM images), Wannier function analysis and maybe others. Also, sometimes you may want to use the final charge and wavefunctions as a starting guess for a successive calculation with pw.x. HTH GS > Thanks. > > > Wu F, > College of Chemistry and Molecular Engineering, > Peking University. > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum ? Gabriele Sclauzero, EPFL SB ITP CSEA PH H2 462, Station 3, CH-1015 Lausanne -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/2015/75cbd5d0/attachment-0001.htm
[Pw_forum] Query on "e-ph coupling"
From the tutorials, i have seen that "g" is needed for the calculation of " gamma". I just want to know whether the term "g" is internally being calculated or not. So do i just have to make changes to the code to print it or write code separately? Thanks Ajit
