[Pw_forum] xspectra calculation error
>
>
> Dear all,
Respected Mr. Ibrahim,
>
> ?? I am trying to run xspectra calculation on MgSe. Knowing that there is
> no gipaw pseudopotential for both contributing element on
> ? the pwscf-pseudo page, i tried to generate one for both Mg and Se. After
> running scf with this pseudo, i proceed to running the
> ? xspectra with xspectra.x but to my surprise, it keeps given this error ;
>
> ? ?? from allocate_fft : error # 1
> the nr"s are too small!
> Please, can anybody help me out with this?
>
>
A helpful tool(weapon :D) for tracking down errors is to use (learnt from
Prof. Gianozzi's replies on the forum)
$ grep -e '' */*.f90
In this case,,
$ grep -e 'are too small' */*.f90
Results gives the relevant code file where it occurs.
$PW/allocate_fft.f90: CALL errore ('allocate_fft', 'the nr"s are too
small!', 1)
$PW/allocate_fft.f90: CALL errore ('allocate_fft', 'the nrs"s are too
small!', 1)
A look at the file PW/allocate_fft.f90 suggests that
-
IF (nrxx.lt.ngm) THEN
WRITE( stdout, '(/,4x," nr1=",i4," nr2= ", i4, " nr3=",i4, &
&" nrxx = ",i8," ngm=",i8)') nr1, nr2, nr3, nrxx, ngm
CALL errore ('allocate_fft', 'the nr"s are too small!', 1)
-
Here
nrxx = nr1*nr2*nr3 (Modules/griddim.f90), the minimal 3D real-space FFT
grid required to fit the G-vector sphere with G^2 <= gcut
ngm = local number of G vectors (Modules/recvec.f90).
I have not generated PPs, but I can only infer that your FFT grid density is
not sufficient enough to accommodate the G-vectors.
Sincerely,
--
Sreekar Guddeti
Undergraduate (5th year)
Engineering Physics
IIT Bombay
India
-- next part --
An HTML attachment was scrubbed...
URL:
http://www.democritos.it/pipermail/pw_forum/attachments/20110905/01befa26/attachment.htm
[Pw_forum] radius of integration for local charge and magnetization
Respected Sir/Madam, First of all I would like to thank all the developers of PWSCF for writing such a beautiful readable code. After following suggestion of Gabriele Sclauzero, I looked at the .f90 files. I don't have experience in FORTRAN, but the explanatory comments are really helpful. I have few questions regarding spin polarized calculations. I would be grateful if you could help me. 1.make_pointlists.f90 determines the radius of integration for local charge and magnetization. In line 110 r_m(nt) = 0.5d0*distmin(nt)/1.2d0 * 0.99d0 integration radius is set to 0.416 of the closest distance from neighbouring atoms. What is the basis for choosing this factor? I got confused when the calculation on graphene ribbon calculation gives low estimate for the local charge. Here C site contains 4 electrons and charge corresponding to 0.416* C-C spacing is ~1.710 e. Does this mean the rest of the charge is diffused in the void? 2. I would like to have the local moments reported after the end of each scf iteration for unconstrained collinear calculation. I set report = 1 , but it works only if i set lambda=0, constrained_magnetization='atomic' forcing it to be a constrained calculation. This workaround doesn't work for tot_magnetization. I think this has got to do with line 491 of electrons.f90. IF ( noncolin .AND. domag .or. i_cons==1) CALL report_mag() How should I modify this line so as to report moments for unconstrained collinear and fixed total_magnetization calculations? 3. The reason I want this is to check the atomic moments and flip one of them to carry out scf calculation of the ferromagnetic state. The PDOS calculation also gives a set of moments. Which set of data should be used for the moments? PS: I have attached relevant input and output below the signature. Sincerely, -- Sreekar Guddeti Undergraduate (5th year) Engineering Physics IIT Bombay India --- Input --- C-C spacing 2.6616 a.u. --- Output lambda=0.0 --- Generating pointlists ... new r_m : 0.2382 (alat units) 1.1084 (a.u.) for type1 new r_m : 0.2382 (alat units) 1.1084 (a.u.) for type2 new r_m : 0.2382 (alat units) 1.1084 (a.u.) for type3 new r_m : 0.2382 (alat units) 1.1084 (a.u.) for type4 ... ... ... == atom number1 relative position :0. 0. 0. charge : 1.698873 magnetization : 0.237509 magnetization/charge:0.139804 constrained moment : 0.40 == == atom number2 relative position :0.5000 -0.2887 0. charge : 1.585202 magnetization : 0.771066 magnetization/charge:0.486415 constrained moment : 0.80 == == atom number3 relative position : -0.5000 0.8660 0. charge : 1.585089 magnetization : -0.710778 magnetization/charge: -0.448415 constrained moment :-0.70 == == atom number4 relative position :0. 0.5774 0. charge : 1.696799 magnetization : -0.180967 magnetization/charge: -0.106652 constrained moment :-0.30 == -- PDOS calculation -- Atom # 1: total charge = 3.9514, s = 0.9101, p = 3.0413, spin up = 1.9279, s = 0.4517, p = 1.4762, spin down= 2.0234, s = 0.4584, p = 1.5651, polarization = -0.0955, s = -0.0066, p = -0.0889, Atom # 2: total charge = 4.1022, s = 0.9810, p = 3.1212, spin up = 2.1723, s = 0.4962, p = 1.6761, spin down= 1.9299, s = 0.4848, p = 1.4451, polarization = 0.2424, s = 0.0114, p = 0.2310, Atom # 3: total charge = 4.1022, s = 0.9811, p = 3.1211, spin up = 1.9299, s = 0.4848, p = 1.4451, spin down= 2.1723, s = 0.4962, p = 1.6761, -- polarization = -0.2424, s = -0.0114, p = -0.2310, (need to flip this moment) -- Atom
[Pw_forum] The number of bands increases with c-axial
> > Dear all, > Respected Mr. Huang > When I computed the band structure of bi-layer graphene. > > I found that if I fix the displacement of two layers (3.3A) and other > parameters. Change the c-axial (celldm(3)) only. > > The number of bands will be different. > > > The only possible way I can interpret this (I may be wrong) is the variation in the d-like bands (clutter of bands just above the Fermi level). I did a quick(ecut 30,360 Ry) calculation using your 'c' parameters and I got a similar band structure (I restricted #of bands to 20). I think you may not have scaled the z-coordinates accordingly. To confirm the d-character of the clutter-bands, perform k-resolved DOS calculations... the output is really soothing to the eyes :P. If you intend to perform a precise calculation (of order of 1 meV as your ecut suggests), I may suggest convergence with degauss. Finally, as I too am learning the code, I would like to ask if there is any issue to use other Bravais lattice instead of ibrav=0? 24.62 Aequals to the result from VASP (should be the correct one) > why should VASP be 'the correct one'... I wouldnt see it as an authority ;) PS: Let me know if I am wrong. Sincerely, Sreekar Guddeti Undergraduate (5th year) IIT Bombay India -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110829/b1c2d7e0/attachment.htm
[Pw_forum] KPOINTS
@bhabya Respected Mr. Sahoo, > > how can one give the k points in nscf calculation (band structure ) of > tetragonal phase (B10) > If by this you mean selection of kpoints along a path in the Brillouin zone(generally connecting the symmetry points), I would suggest two options: 1. Use XCrysden (http://www.xcrysden.org/XCrySDen.html) . It has an option for generating kpoints. 2. Write ur own recipe in your favourite language :D ... its fairly simple. Make sure the format is consistent with that used in pwscf. PS: Its a suggestion that you start your mail with a polite address to the community... just a suggestion... chill Sincerely, Sreekar Guddeti Undergraduate (5th year) Engineering Physics IIT Bombay India -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110827/2b4f2a90/attachment.htm
[Pw_forum] constrained magnetization calculation to converge at the ferromagnetic state
@Arles > Dear Sreekar Guddeti, Respected Mr. Rebaza, Thank you for the reply. if you want to calculate a constrained magnetization > with antiparallel direction between the atom 2 and atom 8, you must to put > the "starting_magnetization" tag with opposite value, for example: > > starting_magnetization(2)= 0.3091, > starting_magnetization(8)= -0.3091, > > I wanted to perform a constrained calculation for the parallel spin configuration. @Gabriele > Dear Sreekar, > > Respected Mr. Sclauzero, Thank you for the suggestions and the pointers. I would first try to reduce mixing_beta and also lambda (say, to 0.2 or > 0.1). You can then restart the calculation with a larger value of lambda. > Don't forget that for USPP you need to specify also ecutrho, and perhaps you don't need such a high ecutwfc. > If your USPPs are those on the QE website, I would use ecutwfc=35 and > ecutrho=350, for instance. > > I am using USPPs sourced with the package. It seems like I was using an incorrect algorithm to converge scf calculation. I converged with ecut keeping the default ecutrho at gamma point, then with ecutrho, then with kpoints and finally with smearing width. Questions: 1. Would I be right to assume there is no need to converge the calculation with the mixing_beta? 2. How significant it is to start with different sets of initial_magnetizations for an unconstrained calculation considering its arbitrariness and the increased cost of performing them. Quantitatively, how would one determine the density of the sampling from the possible configurations in the light of the accuracy of the calculation involved. Sincerely, Sreekar Guddeti Undergraduate (5th year) Engineering Physics IIT Bombay India > Respected Sir/Madam, > > 1. I would like to perform a constrained magnetization calculation for a > system, whose unconstrained spin polarized calculation gives an > antiferromagnetic state, to converge at the ferromagnetic state. > > 2. The system is a zigzag graphene nanoribbon( > http://en.wikipedia.org/wiki/Graphene) and I would like to flip the atomic > moment at one of the edge site and constrain both the edge site moments. > > 3. I calculated the antiferromagnetic edge site moment using PDOS > calculation. I used 'lambda' parameter to constrain the moments. > > > > 4.Questions: Is 3) the right way to do it? If yes, what should be value > of lambda? I used lambda =1 and the scf output (given below) is > disturbing... I would like to ask what does "constrained moment : > -20.00" > > Indeed this looks suspicious... one should look into the code to understand > what's going on. You can have a look into add_bfield.f90, it should not be > very difficult to understand how it works. > > Good luck > > > GS > > > > mean and why is the constrain energy so high. If it is not the right > way, I would be grateful if you could suggest an alternative. > > > > Thanking you, > > Yours sincerely, > > Sreekar Guddeti > > Undergraduate (5th year) > > Engineering Physics > > IIT Bombay > > India > > > > PS: The system namelist for scf calculation and the sample output are > given below and the complete input file is attached. > > > > > > -- > > ... > > > > == > > atom number 15 relative position : -3.5000 6.0622 0. > > charge : 0.983302 > > magnetization : 0.000256 > > magnetization/charge:0.000260 > > constrained moment : 0.309100 > > > > > > == > > > > > > == > > atom number 16 relative position : -3. 5.7735 0. > > charge : 1.783674 > > magnetization : -0.385046 > > magnetization/charge: -0.215873 > > constrained moment : -20.00 > > > > > > == > > ... > > ... > > > > constraint energy (Ryd) = 6095.83663339 > > - > > > > > > > > > > &SYSTEM > >ibrav = 12, > >celldm(1) = 4.608737, > >celldm(2) = 12.0, > >celldm(3) = 10.0, > >celld
[Pw_forum] constrained magnetization calculation to converge at the ferromagnetic state
Respected Sir/Madam, 1. I would like to perform a constrained magnetization calculation for a system, whose unconstrained spin polarized calculation gives an antiferromagnetic state, to converge at the ferromagnetic state. 2. The system is a zigzag graphene nanoribbon(* http://en.wikipedia.org/wiki/Graphene***) and I would like to flip the atomic moment at one of the edge site and constrain both the edge site moments. 3. I calculated the antiferromagnetic edge site moment using PDOS calculation. I used 'lambda' parameter to constrain the moments. 4.Questions: Is 3) the right way to do it? If yes, what should be value of lambda? I used lambda =1 and the scf output (given below) is disturbing... I would like to ask what does "constrained moment : -20.00" mean and why is the constrain energy so high. If it is not the right way, I would be grateful if you could suggest an alternative. Thanking you, Yours sincerely, Sreekar Guddeti Undergraduate (5th year) Engineering Physics IIT Bombay India PS: The system namelist for scf calculation and the sample output are given below and the complete input file is attached. -- ... == atom number 15 relative position : -3.5000 6.0622 0. charge : 0.983302 magnetization : 0.000256 magnetization/charge:0.000260 constrained moment : 0.309100 == == atom number 16 relative position : -3. 5.7735 0. charge : 1.783674 magnetization : -0.385046 magnetization/charge: -0.215873 constrained moment : -20.00 == ... ... *constraint energy* (Ryd) = 6095.83663339 - &SYSTEM ibrav = 12, celldm(1) = 4.608737, celldm(2) = 12.0, celldm(3) = 10.0, celldm(4) = -0.50, nat = 18, ntyp =10, starting_magnetization(2)= 0.3091, starting_magnetization(8)= 0.3091, occupations='smearing', smearing='gauss', degauss=0.01, nspin=2, constrained_magnetization='atomic' lambda = 1 ecutwfc = 50.D0 , report = 2 / -- Sreekar Guddeti -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110825/c5288b4a/attachment.htm -- next part -- A non-text attachment was scrubbed... Name: grapheneznrn10j.scf.in Type: application/octet-stream Size: 2522 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20110825/c5288b4a/attachment.obj
[Pw_forum] equilibrium lattice constant determination
Dear QE users, i performed 'vc-relax' on GaAs to find out zero temperature lattice constant. i performed similar calculation of energy vs lattice const(a). If we consider energy to be stored in the field (which is present in the volume of the cell) then minimum of Energy/Vol vs 'a' should give the result. But instead the minimum of E vs 'a' is giving a result(the earlier graph isnt giving a minimum at all) in accordance with that given by vc-relax. I would be grateful to be clarified of the understanding of the physics of this situation. sincerely, -- Sreekar Guddeti IIT Bombay BTech + MTech Physics Dept IIT Bombay -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090927/445802d3/attachment.htm
[Pw_forum] from electrons : error # 1 charge is wrong
>Hi, Hi Neel >?i am trying to relax a structure but after two iteration i am getting this error, from electrons : error # 1 charge is wrong have a look at this http://www.democritos.it/pipermail/pw_forum/2008-April/008784.html occupations = 'fixed' is for insulators and # of bands computed = nelec/2 mostly during iteration electrons are crossing over to higher bands. hence the underestimation of integrated charge. u can always dig in through the archives which has a wealth of helpful information and we all would be grateful if u could specify your affiliation. it gives a good estimate of the extent of the spread of our community, a community which adheres to the philosophy of using, distributing and writing free software. sincerely, Sreekar Guddeti B.Tech + M.Tech Physics Dept IIT Bombay India -- Sreekar Guddeti -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090924/0203126e/attachment.htm
[Pw_forum] Acceptable error in cohesive energy
>DFT-Cohesive energy is decided by the functional and the >pseudo-potential. >If the pseudo-potential and the functional predict correctly the >ground >state of isolated atom and the bulk, we usually get less than >10% error. @udai thanks for posting the question @duy thanks for giving an insight into the issue. my question is what are the other parameters/tests other from cohesive energy calculations that can be used to estimate the validity of a pseudopotential as i want to generate one for Gadolinium sincerely, sreekar guddeti BTech + MTech Dept. Physics IIT Bombay India -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090920/58a97aa7/attachment.htm
[Pw_forum] occupations from input
>> is it necessary to generate a new Al+ pseudopotential with occupations >> card reading as >> nl l occ >> 3S 0 2.00 >> 3P 1 0.00 >> 3D 2 0.00 >Not at all >But keep in mind that a calculation for a charged system is a bit >difficult to converge, especially with respect to the cell size. Sir Paulatto, Thank you very much for your invaluable help. I got to understand that it is to do with transferability of pseudopotentials, but sir i would like to ask one last question regarding this occupations issue. Suppose i have a single Mn atom in a GaAs supercell. The hole(spin dw) associated with Mn sits in one of the Mn d states (as i inferred from spin resolved local moments on Mn atom (~5up + ~1dw )). I want to delocalize the hole by setting the d spindown occupations to ~zero. is there a way to specify this as i dont know the band number of hole apriorily sincerely -- Sreekar Guddeti BTech + MTech IIT Bombay India -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090916/9a1cae87/attachment.htm
[Pw_forum] occupations from input
>Hi Srekar, Hello Sir Paulatto, >which example are you talking about? in example 11 , scf calculation of isolated neutral Al is performed. suppose i want to do similar calculation for isolated Al+ ion, i gave input parameters as nelec=2, OCCUPATIONS 2.0 0.0 0.0 0.0 0.0 0.0 is this correct? is it necessary to generate a new Al+ pseudopotential with occupations card reading as nl l occ 3S 0 2.00 3P 1 0.00 3D 2 0.00 sincerely, Sreekar Guddeti BTech+MTech E.Physics IIT Bombay India -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090915/9046339a/attachment.htm
[Pw_forum] occupations from input
Dear Sir Paulatto, is it necessary to generate a new pseudopotential corresponding to the new occupations because the example doesnt do so. it uses Al pseudopotential corresponding to occupations nl l occ 3S 0 2.00 3P 1 1.00 3D 2 0.00 whereas the occupations card reads OCCUPATIONS 1.0 1.0 1.0 1.0 0.0 0.0 1.0 1/3 1/3 1/3 sincerely, Sreekar Guddeti BTech + MTech Engineering Physics IIT Bombay India > > Can somebody clearly tell me how to define occupations from input. I > cant ... > It's quite easy, actually, there are only a couple of points you have to > keep in mind: > > 1. if nspin=1 occupations can go from 0 to 2, you have to specify the > occupation from the lower to the highest band and the sum of the > occupations will have to be the number of electrons; > > 2. if nspin=2 occupations go from 0 to 1, you specify the occupation for > spin up first, then for spin down (always on a newline); > > Let's say you want to reproduce the calculation of the Cr isolated atom, > with semicore states in valence: 3s2 3p6 4s1 3d5 4p0 > > first with nspin=1 and spherical (as it is done in ld1.x): > OCCUPATIONS > 22 2 2 1 1 1 1 1 1 0 0 0 > !3s23p6 4s1 3d54p0 > > then spin polarized (nspin=2), according to Hund's rule you have to > maximize the total angular momentum: > OCCUPATIONS > 11 1 1 1 1 1 1 1 1 0 0 0 > 11 1 1 0 0 0 0 0 0 0 0 0 > !3s23p6 4s1 3d54p0 > -- Sreekar Guddeti -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090914/b6c13c72/attachment.htm
[Pw_forum] calculation of 'local' moments in a scf calculation
Dear QE users, i performed a scf caculation under LSDA of a supercell containing 32 atoms. One cationic site of GaAs host matrix is replaced by Mn. i want to calculate the 'local' moment on Mn atom. sincerely, Sreekar Guddeti B.Tech+M.Tech Engineering Physics IIT Bombay India -- Sreekar Guddeti -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090913/4dbd589f/attachment.htm
[Pw_forum] sorry for posting message in wrong format
>Mr. Stefano Baroni wrote > >please, in order to make the life of those who may want to help you >easier: > >1) always indicate the subject of your post in the "subject" field. >the more accurate the short description of your problem, the easier it >will be that somebody will pick your post up >2) group all the questions related to a same problem in a same post. >he time that each of us devotes voluntarily to this community >activity is limited. the easier it is to go through the forum, the >highest are the chances that some relevant questions are answered. >3) strip unrelated material from the post. I understand that composing >a regular mail massege may take 2-3 seconds more than just hitting >reply", but I think that this time is worth avoiding cluttering our >mail boxes with garbage. > >this being said, I am not the most appropriate person to pick up your >answers. I wish somebody else will ... > >best wishes - Stefano Baroni sir Stefano Baroni and all, i m extremely sorry for posting messages in the wrong format. I will never do the mistake again. sincerely, Sreekar Guddeti Dual Degree(BTech+MTech) Dept Physics IIT Bombay India -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090910/af3a5216/attachment.htm
[Pw_forum] Pw_forum Digest, Vol 27, Issue 26
sorry for making repeated posts but on $./configure --enable-parallel --host=x86_64 configuration is successful for parallel version on $make all in the compilation report i get the following warnings related to libgfortran.so.3 and no other warnings /usr/bin/ld: warning: libgfortran.so.1, needed by /opt/openmpi/lib/libmpi_f90.so, may conflict with libgfortran.so.3 ( 8 times) /usr/bin/ld: warning: libgfortran.so.1, needed by /usr/lib/gcc/x86_64-redhat-linux6E/4.3.2/../../../liblapack.a, may conflict with libgfortran.so.3 (many times) hope this information is useful for suggesting a solution to the problem sincerely, sreekar guddeti Dept.Physics IIT Bombay India On Mon, Sep 7, 2009 at 6:36 AM, wrote: > Send Pw_forum mailing list submissions to >pw_forum at pwscf.org > > To subscribe or unsubscribe via the World Wide Web, visit >http://www.democritos.it/mailman/listinfo/pw_forum > or, via email, send a message with subject or body 'help' to >pw_forum-request at pwscf.org > > You can reach the person managing the list at >pw_forum-owner at 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: Pw_forum Digest, Vol 27, Issue 25 (sreekar guddeti) > > > ---------- > > Message: 1 > Date: Mon, 7 Sep 2009 06:36:10 +0530 > From: sreekar guddeti > Subject: Re: [Pw_forum] Pw_forum Digest, Vol 27, Issue 25 > To: pw_forum at pwscf.org > Message-ID: > > Content-Type: text/plain; charset="iso-8859-1" > > > As an alternative, try static > > link (add -static to LDFLAGS in make.sys). > > The other thing that i tried was > $make clean > $./configure --enable-parallel --disable-shared --host=x86_64 > > output is > ___ > configure: WARNING: If you wanted to set the --build type, don't use > --host. >If a cross compiler is detected then cross compile mode will be used. > checking build system type... x86_64-unknown-linux-gnu > configure: WARNING: incorrect host name ? > checking architecture... > configure: WARNING: unsupported architecture? > checking for x86_64-g95... no > checking for x86_64-gfortran... no > checking for x86_64-f90... no > checking for g95... no > checking for gfortran... gfortran > checking for Fortran 77 compiler default output file name... a.out > checking whether the Fortran 77 compiler works... yes > checking whether we are cross compiling... yes > checking for suffix of executables... > checking for suffix of object files... o > checking whether we are using the GNU Fortran 77 compiler... yes > checking whether gfortran accepts -g... yes > checking for x86_64-mpif90... no > checking for x86_64-gfortran... no > checking for mpif90... mpif90 > checking whether we are using the GNU Fortran 77 compiler... yes > checking whether mpif90 accepts -g... yes > setting F90... gfortran > setting MPIF90... mpif90 > checking for x86_64-cc... no > checking for x86_64-gcc... no > checking for cc... no > checking for gcc... gcc > checking whether we are using the GNU C compiler... yes > checking whether gcc accepts -g... yes > checking for gcc option to accept ANSI C... none needed > setting CC... gcc > checking how to run the C preprocessor... gcc -E > checking for egrep... grep -E > checking for ANSI C header files... yes > checking for sys/types.h... yes > checking for sys/stat.h... yes > checking for stdlib.h... yes > checking for string.h... yes > checking for memory.h... yes > checking for strings.h... yes > checking for inttypes.h... yes > checking for stdint.h... yes > checking for unistd.h... yes > checking for int *... yes > checking size of int *... 8 > checking malloc.h usability... yes > checking malloc.h presence... yes > checking for malloc.h... yes > checking for struct mallinfo.arena... yes > checking for x86_64-gfortran... no > checking for gfortran... gfortran > checking whether we are using the GNU Fortran 77 compiler... yes > checking whether gfortran accepts -g... yes > setting F77... gfortran > using F90... gfortran > setting FFLAGS... -O3 > setting F90FLAGS... $(FFLAGS) -x f95-cpp-input > setting FFLAGS_NOOPT... -O0 > setting CFLAGS... -O3 > setting CPP... cpp > setting CPPFLAGS... -P -traditional > setting LD... mpif90 > setting LDFLAGS... -static > setting AR... ar > setting ARFLAGS... ruv > setting ARFLAGS_DYNAMIC...ruv > checking whether make sets $(MAKE)... yes > checking whether Fortran files must be preprocessed... no > checking how to get verbose linking out
[Pw_forum] Pw_forum Digest, Vol 27, Issue 25
for library containing zggev... no in /opt/intel/Compiler/11.1/046/ipp/em64t/sharedlib: checking for library containing zggev... no in /opt/intel/Compiler/11.1/046/mkl/lib/em64t: checking for library containing zggev... no in /opt/intel/Compiler/11.1/046/tbb/em64t/cc4.1.0_libc2.4_kernel2.6.16.21/lib: checking for library containing zggev... no in /opt/gridengine/lib/lx26-amd64: checking for library containing zggev... no in /opt/gridengine/lib/lx26-amd64: checking for library containing zggev... no setting BLAS_LIBS... ../flib/blas.a setting LAPACK_LIBS... ../flib/lapack.a checking for library containing fftwnd... no in /usr/local/lib: checking for library containing fftwnd... no in /cineca/prod/gnu/lib: checking for library containing fftwnd... no in /opt/intel/Compiler/11.1/046/lib/intel64: checking for library containing fftwnd... no in /opt/intel/Compiler/11.1/046/ipp/em64t/sharedlib: checking for library containing fftwnd... no in /opt/intel/Compiler/11.1/046/mkl/lib/em64t: checking for library containing fftwnd... no in /opt/intel/Compiler/11.1/046/tbb/em64t/cc4.1.0_libc2.4_kernel2.6.16.21/lib: checking for library containing fftwnd... no in /opt/gridengine/lib/lx26-amd64: checking for library containing fftwnd... no in /opt/gridengine/lib/lx26-amd64: checking for library containing fftwnd... no setting FFT_LIBS... checking for library containing fftwnd... (cached) no setting MASS_LIBS... checking for library containing mpi_init... no setting MPI_LIBS... checking for library containing mpi_init... (cached) no setting DFLAGS... -D__GFORTRAN -D__FFTW -D__USE_INTERNAL_FFTW setting IFLAGS... -I../include setting FDFLAGS... $(DFLAGS) setting RANLIB... echo configure: creating ./config.status config.status: creating include/fft_defs.h config.status: creating make.sys config.status: creating configure.msg config.status: creating include/c_defs.h config.status: include/c_defs.h is unchanged ESPRESSO can take advantage of several optimized numerical libraries (essl, fftw, mkl...). This configure script attempts to find them, but may fail if they have been installed in non-standard locations. If a required library is not found, the local copy will be compiled. The following libraries have been found: BLAS_LIBS=../flib/blas.a LAPACK_LIBS=../flib/lapack.a FFT_LIBS= Please check if this is what you expect. If any libraries are missing, you may specify a list of directories to search and retry, as follows: ./configure LIBDIRS="list of directories, separated by spaces" Parallel environment not detected (is this a parallel machine?). Configured for compilation of serial executables. For more info, read the ESPRESSO User's Guide (Doc/users-guide.tex). configure: success __ but parallel version is not getting compiled sincerely, Sreekar Guddeti Dept. Physics IIT Bombay India On Mon, Sep 7, 2009 at 5:23 AM, wrote: > Send Pw_forum mailing list submissions to >pw_forum at pwscf.org > > To subscribe or unsubscribe via the World Wide Web, visit >http://www.democritos.it/mailman/listinfo/pw_forum > or, via email, send a message with subject or body 'help' to >pw_forum-request at pwscf.org > > You can reach the person managing the list at >pw_forum-owner at 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: Pw_forum Digest, Vol 27, Issue 24 (sreekar guddeti) > > > ---------- > > Message: 1 > Date: Mon, 7 Sep 2009 05:23:12 +0530 > From: sreekar guddeti > Subject: Re: [Pw_forum] Pw_forum Digest, Vol 27, Issue 24 > To: pw_forum at pwscf.org > Message-ID: > > Content-Type: text/plain; charset="iso-8859-1" > > i have set variable LD_FLAGS = static in make.sys file > > and on $make all > > i get error > > libiotk.a > mpif90 -O3 -x f95-cpp-input -D__GFORTRAN -D__FFTW -D__USE_INTERNAL_FFTW > -D__MPI -D__PARA -I../include -I./ -I../Modules -I../iotk/src -I../PW > -I../PH -c iotk_print_kinds.f90 > make loclib_only > make[3]: Entering directory `/home3/colonel/espresso-4.0.5/iotk/src' > make[3]: Nothing to be done for `loclib_only'. > make[3]: Leaving directory `/home3/colonel/espresso-4.0.5/iotk/src' > mpif90 -static -o iotk_print_kinds.x iotk_print_kinds.o libiotk.a > /opt/openmpi/lib/libopen-pal.a(dlopen.o): In function `vm_open': > (.text+0x123): warning: Using 'dlopen' in statically linked applications > requires at runtime the shared libraries from the glib
[Pw_forum] Pw_forum Digest, Vol 27, Issue 24
./../lib64/libc.a(malloc.o): In function `realloc': (.text+0x60f0): multiple definition of `realloc' /opt/openmpi/lib/libopen-pal.a(lt1-malloc.o):(.text+0x3bc0): first defined here /usr/bin/ld: Warning: size of symbol `realloc' changed from 490 in /opt/openmpi/lib/libopen-pal.a(lt1-malloc.o) to 1184 in /usr/lib/gcc/x86_64-redhat-linux6E/4.3.2/../../../../lib64/libc.a(malloc.o) collect2: ld returned 1 exit status make[2]: *** [iotk_print_kinds.x] Error 1 make[2]: Leaving directory `/home3/colonel/espresso-4.0.5/iotk/src' make[1]: *** [lib+util] Error 2 make[1]: Leaving directory `/home3/colonel/espresso-4.0.5/iotk' make: *** [libiotk] Error 2 - sincerely On Sun, Sep 6, 2009 at 11:35 PM, wrote: > Send Pw_forum mailing list submissions to >pw_forum at pwscf.org > > To subscribe or unsubscribe via the World Wide Web, visit >http://www.democritos.it/mailman/listinfo/pw_forum > or, via email, send a message with subject or body 'help' to >pw_forum-request at pwscf.org > > You can reach the person managing the list at >pw_forum-owner at 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: pw.x running but nothing happens (Bipul Rakshit) > 2. pseudo potential (Mansoureh Pashangpour) > 3. Re: error loading shared libraries on parallel execution > (Paolo Giannozzi) > 4. Re: pw.x running but nothing happens (Lorenzo Paulatto) > 5. Re: Pw_forum Digest, Vol 27, Issue 23 (sreekar guddeti) > > > -- > > Message: 1 > Date: Sun, 6 Sep 2009 08:03:29 +0100 > From: Bipul Rakshit > Subject: Re: [Pw_forum] pw.x running but nothing happens > To: PWSCF Forum > Message-ID: ><3a749910909060003k38e7f62fn4aa040900b71b42c at mail.gmail.com> > Content-Type: text/plain; charset="gb2312" > > Dear Wangqj, > The same thing happens to me. > since you are using large no. of wfc, although it shows the job is running > in 8 procs, but sometimes if the installation is not proper, it is running > in 1 procs only. > > So better you check the parallel installation using a small job, with > different no. of procs and see whether its taking lesser time as no. of > procs increases or not? > > cheers > > 2009/9/6 wangqj1 > > > > > Dear pwscf users > > When I run vc-relax on the computing cluster use one node which has > 8 > > CPUs. > > The output file is as following: > > > > Program PWSCF v.4.0.1 starts ... > > Today is 6Sep2009 at 7:49:30 > > Parallel version (MPI) > > Number of processors in use: 8 > > R & G space division: proc/pool =8 > > For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or > PAW > > . > > Initial potential from superposition of free atoms > > starting charge 435.99565, renormalised to 436.0 > > Starting wfc are 254 atomic +8 random wfc > > > > After one day ,it still like this and no iteration has completed ,there > is > > also no error was turn up .There is no error in the input file because I > > have test it on anthoer computer which has 4 CPUs and it runs well . > > I can't find the reason about this ,any help will be appreciated . > > Best Regards > > Q.J.Wang > > XiangTan University > > > > > > > > -- > > ???,www.yeah.net <http://www.yeah.net/?from=footer> > > ___ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > > > -- > Dr. Bipul Rakshit > Research Associate, > S N Bose Centre for Basic Sciences, > Salt Lake, > Kolkata 700 098 > India > -- next part -- > An HTML attachment was scrubbed... > URL: > http://www.democritos.it/pipermail/pw_forum/attachments/20090906/197c5bd6/attachment-0001.htm > > -- > > Message: 2 > Date: Sun, 6 Sep 2009 11:25:06 +0330 > From: Mansoureh Pashangpour > Subject: [Pw_forum] pseudo potential > To: PWSCF Forum > Message-ID: > > Content-Type: text/plain; charset="iso-8859-1" > > Dear all > how can I plot these pseudo potentials? how can I discribe the properties > of pseudo potentials? > > *Fe.pbe-nd-rrkjus.UPF*< > ht
[Pw_forum] Pw_forum Digest, Vol 27, Issue 23
@duy lee i inserted the line #$ -V in my qsub script and the env variable $LD_LIBRARY_PATH is being set from script... thanks for that but still problem persists. @rakshit - $find /usr/lib -name libgfortran* - and output is ___ /usr/lib/libgfortran.so.1.0.0 /usr/lib/libgfortran.so.1 /usr/lib/gcc/x86_64-redhat-linux6E/4.3.2/libgfortran.a /usr/lib/gcc/x86_64-redhat-linux6E/4.3.2/libgfortranbegin.a /usr/lib/gcc/x86_64-redhat-linux6E/4.3.2/libgfortran.so /usr/lib/gcc/x86_64-redhat-linux6E/4.3.2/32/libgfortran.a /usr/lib/gcc/x86_64-redhat-linux6E/4.3.2/32/libgfortranbegin.a /usr/lib/gcc/x86_64-redhat-linux6E/4.3.2/32/libgfortran.so ___ whereas on doing - $find /usr/lib64 -name libgfortran* - ouput is _ /usr/lib64/libgfortran.so.3.0.0 /usr/lib64/libgfortran.so.1.0.0 /usr/lib64/libgfortran.so.1 find: /usr/lib64/audit: Permission denied */usr/lib64/libgfortran.so.3* _ it means my OS has the required library, i guess i installed the QE on the head node This cluster is a Rocks cluster with # of nodes: 10 (1 head node + 9 compute nodes) # of processors/node: 8 # Total # of processors: 10X8 = 80 i tested the sample program for submitting batch jobs using SGE utility and it is working fine( http://www.rocksclusters.org/roll-documentation/sge/5.2/submitting-batch-jobs.html) sincerely, sreekar guddeti Dept. Physics IIT Bombay India On Sun, Sep 6, 2009 at 12:28 PM, wrote: > Send Pw_forum mailing list submissions to >pw_forum at pwscf.org > > To subscribe or unsubscribe via the World Wide Web, visit >http://www.democritos.it/mailman/listinfo/pw_forum > or, via email, send a message with subject or body 'help' to >pw_forum-request at pwscf.org > > You can reach the person managing the list at >pw_forum-owner at pwscf.org > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Pw_forum digest..." > > > Today's Topics: > > 1. Re: error loading shared libraries on parallel execution (Duy Le) > 2. pw.x running but nothing happens (wangqj1) > 3. Re: error loading shared libraries on parallel execution > (Bipul Rakshit) > > > -- > > Message: 1 > Date: Sat, 5 Sep 2009 19:39:17 -0400 > From: Duy Le > Subject: Re: [Pw_forum] error loading shared libraries on parallel >execution > To: PWSCF Forum > Message-ID: ><8974d3b20909051639u575aed19xdf474c53f9a7d877 at mail.gmail.com> > Content-Type: text/plain; charset="iso-8859-1" > > Hi,I am not sure if this help. Could you please try to add > #$ -V in your submitting script. Like this: > > #!/bin/bash > # > #$ -V > #$ -cwd > #$ -j y > #$ -S /bin/bash > # > > Good luck. > D. > > On Sat, Sep 5, 2009 at 7:20 PM, sreekar guddeti > wrote: > > > i know this issuehas been addressed and documented in troubleshooting > > section of the users guide. > > but i giveup in despair trying for a whole day to figure this problem > > i run my jobs on rocks cluster by using SGE's facility of submitting > batch > > jobs > > > > > http://www.rocksclusters.org/roll-documentation/sge/5.2/submitting-batch-jobs.html > > > > what i 'apparently' observe(or doubtfully infer) is that i can > successfully > > run a single parallel job, but on submitting a second job i get the error > > > > /home3/colonel/espresso-4.0.5/bin/pw.x: error while loading shared > > libraries: libgfortran.so.3: cannot open shared object file: No such > > file or directory > > > > > > > > i find out the path for the library and added to the LD_LIBRARY_PATH by > > writing > > ___ > > #set the library path to include gfortran libraries > > export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/lib64:/usr/lib > > > > > > $ECHO > > $ECHO "$LD_LIBRARY_PATH" > > $ECHO > > ___ > > > > in the file which acts as script for qsub ($qsub -pe orte 4 > > dosroutine.qsub) which is > > > > dosroutine.qsub > > - > > > > #!/bin/bash > > # > > #$ -cwd > > #$ -j y > > #$ -S /bin/bash > > # > > > > #extract the info about no of processors involved from command line > > arguments of 'qsub'
[Pw_forum] error loading shared libraries on parallel execution
i know this issuehas been addressed and documented in troubleshooting
section of the users guide.
but i giveup in despair trying for a whole day to figure this problem
i run my jobs on rocks cluster by using SGE's facility of submitting batch
jobs
http://www.rocksclusters.org/roll-documentation/sge/5.2/submitting-batch-jobs.html
what i 'apparently' observe(or doubtfully infer) is that i can successfully
run a single parallel job, but on submitting a second job i get the error
/home3/colonel/espresso-4.0.5/bin/pw.x: error while loading shared
libraries: libgfortran.so.3: cannot open shared object file: No such
file or directory
i find out the path for the library and added to the LD_LIBRARY_PATH by
writing
___
#set the library path to include gfortran libraries
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/lib64:/usr/lib
$ECHO
$ECHO "$LD_LIBRARY_PATH"
$ECHO
___
in the file which acts as script for qsub ($qsub -pe orte 4 dosroutine.qsub)
which is
dosroutine.qsub
-
#!/bin/bash
#
#$ -cwd
#$ -j y
#$ -S /bin/bash
#
#extract the info about no of processors involved from command line
arguments of 'qsub'
PROCESSORS=$NSLOTS
#heuristically assign the no of processors per pool NPR
NPR=4
#as a result no of pools are give by
NPK=`expr $PROCESSORS / $NPR`
#!/bin/bash
#
#
#Script for performing a dos calculation on a parallel processor
WORKINGDIR=`pwd`
ECHO="echo"
#set the library path to include gfortran libraries
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/lib64:/usr/lib
$ECHO
$ECHO "$LD_LIBRARY_PATH"
$ECHO
# set the needed environment variables
PREFIX=`cd /home3/colonel/espresso-4.0.5 ; pwd`
$ECHO $PREFIX
BIN_DIR=$PREFIX/bin
PSEUDO_DIR=$PREFIX/pseudo
TMP_DIR=$HOME/tmp
PARA_PREFIX="/opt/openmpi/bin/mpirun -np $PROCESSORS"
PARA_POSTFIX="-npool $NPK"
# required executables and pseudopotentials
$ECHO
$ECHO " executables directory: $BIN_DIR"
$ECHO " pseudo directory: $PSEUDO_DIR"
$ECHO " temporary directory: $TMP_DIR"
#create results directory
for DIR in "$TMP_DIR" "$WORKINGDIR/results" ; do
if test ! -d $DIR ; then
mkdir $DIR
fi
done
cd $WORKINGDIR/results
# variables to represent programs
PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX"
DOS_COMMAND="$PARA_PREFIX $BIN_DIR/dos.x $PARA_POSTFIX"
PROJWFC_COMMAND="$PARA_PREFIX $BIN_DIR/projwfc.x $PARA_POSTFIX"
# DOS calculation for 0Ni0
cat > 0ni0.dos.in << EOF
&control
calculation='nscf'
restart_mode='from_scratch',
prefix='0ni0',
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/'
/
&system
ibrav=2, celldm(1) =6.48, nat=1, ntyp=1,
nspin = 2, starting_magnetization(1)=0.7,
ecutwfc = 24.0, ecutrho = 288.0, nbnd=8,
occupations='tetrahedra'
/
&electrons
conv_thr = 1.0e-10
mixing_beta = 0.7
/
ATOMIC_SPECIES
Ni 58.69 NiUS.RRKJ3.UPF
ATOMIC_POSITIONS
Ni 0.0 0.0 0.0
K_POINTS {automatic}!special points generated by tetrahedra method
12 12 12 0 0 0
EOF
$ECHO " running DOS calculation for 0Ni0 ...\c"
$PW_COMMAND < 0ni0.dos.in > 0ni0.dos.out
$ECHO
$ECHO " done"
-
the output i get is
:/usr/lib64:/usr/lib
/home3/colonel/espresso-4.0.5
executables directory: /home3/colonel/espresso-4.0.5/bin
pseudo directory: /home3/colonel/espresso-4.0.5/pseudo
temporary directory: /home3/colonel/tmp
running DOS calculation for 0Ni0 ...\c
/home3/colonel/espresso-4.0.5/bin/pw.x: error while loading shared
libraries: libgfortran.so.3: cannot open shared object file: No such
file or directory
/home3/colonel/espresso-4.0.5/bin/pw.x: error while loading shared
libraries: libgfortran.so.3: cannot open shared object file: No such
file or directory
/home3/colonel/espresso-4.0.5/bin/pw.x: error while loading shared
libraries: libgfortran.so.3: cannot open shared object file: No such
file or directory
/home3/colonel/espresso-4.0.5/bin/pw.x: error while loading shared
libraries: libgfortran.so.3: cannot open shared object file: No such
file or directory
done
*
plz suggest solutions which donot require root permissions , as i dont have
thanks in advance
--
Sreekar Guddeti
Department of Physics
-- next part --
An HTML attachment was scrubbed...
URL:
http://www.democritos.it/pipermail/pw_forum/attachments/20090906/2e064769/attachment-0001.htm
[Pw_forum] references for philosophy of parallel execution
hello QE users, i would be grateful if u could provide me with any references for the principles involved in parallel execution like how the grids are divided among processors which, should supposedly enhance perfomance, etc. because i performed a parallel execution and the CPU time taken is more than that in the serial case thnks in advance -- Sreekar Guddeti Physics Department IIT Bombay India -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090904/03b37fcb/attachment.htm
[Pw_forum] Pw_forum Digest, Vol 26, Issue 73
actually u ve generated the correct band structure... just change the
reference values in your .plotband.in( which acts as input file for
./plotband.x)
2nd line has 2 numbers which specify range of energies in ur plot
5th line is Fermi energy(can be inferred from bands.dat file) to mark as
dashed line in plot
6th line has 2 values 1st value sets y axis numbering step.. 2nd value is
set as reference zero level(generally the Fermi level itself)
PS: other users correct me if m wrong
sreekar guddeti
IIT BOMBAY
physics undergrad
India
On Fri, Aug 28, 2009 at 1:14 AM, wrote:
> Send Pw_forum mailing list submissions to
>pw_forum at pwscf.org
>
> To subscribe or unsubscribe via the World Wide Web, visit
>http://www.democritos.it/mailman/listinfo/pw_forum
> or, via email, send a message with subject or body 'help' to
>pw_forum-request at pwscf.org
>
> You can reach the person managing the list at
>pw_forum-owner at 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. algaas scf calculation (sreekar guddeti)
> 2. Re: algaas scf calculation (sreekar guddeti)
> 3. GaAs Band structure (nand)
>
>
> ----------
>
> Message: 1
> Date: Thu, 27 Aug 2009 18:10:31 +0530
> From: sreekar guddeti
> Subject: [Pw_forum] algaas scf calculation
> To: pw_forum at pwscf.org
> Message-ID:
>
> Content-Type: text/plain; charset="iso-8859-1"
>
> sir,
> i would like to make a self consistent calculation of algaas using espresso
> 4.0.5 and my input file for calculation is
>
> gaalas.scf.in
> ##
>
> GaAlAs
> &control
>calculation = 'scf'
>restart_mode='from_scratch',
>prefix='gaalas',
>pseudo_dir = '/home/fubar/Desktop/programming/espresso-4.0.5/pseudo',
>outdir='/home/fubar/tmp'
>tprnfor = .true., tstress=.true.
> /
> &system
>ibrav= 2, celldm(1)=10.68, nat= 16, ntyp= 3,
>ecutwfc = 18.0, ecutrho = 50.0,
>
> /
> &electrons
>mixing_beta = 0.3
>conv_thr = 1.0d-4
>
> /
> ATOMIC_SPECIES
> Ga 1.Ga.pz-bhs.UPF
> As 74.92 As.gon.UPF
> Al 1.Al.pbe-rrkj.UPF
> ATOMIC_POSITIONS
> Ga 0.250.250.00
> Ga0.250.000.25
> Ga0.000.250.25
> Ga0.50.250.25
> Ga0.250.250.5
> Ga0.250.50.25
> Ga0.500.500.50
> As0.1250.1250.125
> As0.3750.3750.00
> As0.3750.000.375
> As0.000.3750.375
> As0.6250.3750.375
> As0.3750.3750.625
> As0.3750.6250.375
> As0.6250.6250.625
> Al0.000.000.00
>
> K_POINTS {automatic}
> 2 2 2 0 0 0
>
> #
>
> on terminal $./pw.x < gaalas.scf.in > gaalas.scf.out
>
> the output file is
>
> gaalas.scf.out
> #
> Program PWSCF v.4.0.5 starts ...
> Today is 27Aug2009 at 18: 5:35
>
> For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
>
> 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
>
>
>
> %%%%%%%%%%
> from readpp : error # 3
> inconsistent DFT read
>
>
> %%
>
> stopping ...
>
> #
>
> i m not able to figure out the problem. i would be grateful for any help
> thanks in advance
>
> yours sincerely
> sreekar guddeti
> IIT BOMBAY
> physics undergrad
> India
> --
> Sreekar Guddeti
> -- next part --
> An HTML attachment was scrubbed...
> URL:
> http://www.democritos.it/pipermail/pw_forum/attachments/20090827/c90022c0/attachment-0001.htm
>
> ----------
>
> Message: 2
> Date: Thu, 27 Aug 2009 18:23:00 +0530
> From: sreekar guddeti
> Subject: Re: [Pw_forum] algaas scf calculation
> To: pw_forum at pwscf.org
> Message-ID:
>
> Content-Type: text/plain; charset="iso-8859-1"
>
> hello,
> sorry for posting something which has already been discussed in the forum.
> i
> figured out and it is something to do with matching the nature of
> pseudopotentials of all the entities i
[Pw_forum] algaas scf calculation
hello,
sorry for posting something which has already been discussed in the forum. i
figured out and it is something to do with matching the nature of
pseudopotentials of all the entities involved.
On Thu, Aug 27, 2009 at 6:10 PM, sreekar guddeti
wrote:
>
> sir,
> i would like to make a self consistent calculation of algaas using
> espresso 4.0.5 and my input file for calculation is
>
> gaalas.scf.in
> ##
>
> GaAlAs
> &control
> calculation = 'scf'
> restart_mode='from_scratch',
> prefix='gaalas',
> pseudo_dir = '/home/fubar/Desktop/programming/espresso-4.0.5/pseudo',
> outdir='/home/fubar/tmp'
> tprnfor = .true., tstress=.true.
> /
> &system
> ibrav= 2, celldm(1)=10.68, nat= 16, ntyp= 3,
> ecutwfc = 18.0, ecutrho = 50.0,
>
> /
> &electrons
> mixing_beta = 0.3
> conv_thr = 1.0d-4
>
> /
> ATOMIC_SPECIES
> Ga 1.Ga.pz-bhs.UPF
> As 74.92 As.gon.UPF
> Al 1.Al.pbe-rrkj.UPF
> ATOMIC_POSITIONS
> Ga 0.250.250.00
> Ga0.250.000.25
> Ga0.000.250.25
> Ga0.50.250.25
> Ga0.250.250.5
> Ga0.250.50.25
> Ga0.500.500.50
> As0.1250.1250.125
> As0.3750.3750.00
> As0.3750.000.375
> As0.000.3750.375
> As0.6250.3750.375
> As0.3750.3750.625
> As0.3750.6250.375
> As0.6250.6250.625
> Al0.000.000.00
>
> K_POINTS {automatic}
> 2 2 2 0 0 0
>
> #
>
> on terminal $./pw.x < gaalas.scf.in > gaalas.scf.out
>
> the output file is
>
> gaalas.scf.out
> #
> Program PWSCF v.4.0.5 starts ...
> Today is 27Aug2009 at 18: 5:35
>
> For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
>
> 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
>
>
>
> %%
> from readpp : error # 3
> inconsistent DFT read
>
>
> %%%%%%%%%%%%%%%%%%
>
> stopping ...
>
> #
>
> i m not able to figure out the problem. i would be grateful for any help
> thanks in advance
>
> yours sincerely
> sreekar guddeti
> IIT BOMBAY
> physics undergrad
> India
> --
> Sreekar Guddeti
>
>
--
Sreekar Guddeti
-- next part --
An HTML attachment was scrubbed...
URL:
http://www.democritos.it/pipermail/pw_forum/attachments/20090827/a322d0f4/attachment.htm
[Pw_forum] algaas scf calculation
sir,
i would like to make a self consistent calculation of algaas using espresso
4.0.5 and my input file for calculation is
gaalas.scf.in
##
GaAlAs
&control
calculation = 'scf'
restart_mode='from_scratch',
prefix='gaalas',
pseudo_dir = '/home/fubar/Desktop/programming/espresso-4.0.5/pseudo',
outdir='/home/fubar/tmp'
tprnfor = .true., tstress=.true.
/
&system
ibrav= 2, celldm(1)=10.68, nat= 16, ntyp= 3,
ecutwfc = 18.0, ecutrho = 50.0,
/
&electrons
mixing_beta = 0.3
conv_thr = 1.0d-4
/
ATOMIC_SPECIES
Ga 1.Ga.pz-bhs.UPF
As 74.92 As.gon.UPF
Al 1.Al.pbe-rrkj.UPF
ATOMIC_POSITIONS
Ga 0.250.250.00
Ga0.250.000.25
Ga0.000.250.25
Ga0.50.250.25
Ga0.250.250.5
Ga0.250.50.25
Ga0.500.500.50
As0.1250.1250.125
As0.3750.3750.00
As0.3750.000.375
As0.000.3750.375
As0.6250.3750.375
As0.3750.3750.625
As0.3750.6250.375
As0.6250.6250.625
Al0.000.000.00
K_POINTS {automatic}
2 2 2 0 0 0
#
on terminal $./pw.x < gaalas.scf.in > gaalas.scf.out
the output file is
gaalas.scf.out
#
Program PWSCF v.4.0.5 starts ...
Today is 27Aug2009 at 18: 5:35
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
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
%%
from readpp : error # 3
inconsistent DFT read
%%
stopping ...
#
i m not able to figure out the problem. i would be grateful for any help
thanks in advance
yours sincerely
sreekar guddeti
IIT BOMBAY
physics undergrad
India
--
Sreekar Guddeti
-- next part --
An HTML attachment was scrubbed...
URL:
http://www.democritos.it/pipermail/pw_forum/attachments/20090827/c90022c0/attachment.htm
[Pw_forum] UPF file format
Dear PWSCF users, One naive question... why is the rab(mesh) != r(mesh + 1) - r(mesh) in the UPF format -- Sreekar Guddeti 3rd year Engineering Physics Student Indian Institute of Technology (Bombay) -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20080409/ce199ae3/attachment.htm
[Pw_forum] pseudopotential file format
Dear PWSCF users, I want to compute a spherically averaged pseudopotential of a configuration. Could anyone guide me as to what are all the values in the pseudopotential file in the UPF format. A link to related tutorial would also be helpful. Regards, Sreekar Guddeti -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20080408/5e3ce320/attachment.htm
[Pw_forum] example 05 band structure calculation
Dear Users, I run example 05 (espresso 4.0cvs)and get the output as cleaning /home/colonel/tmp... done running the scf calculation... done running pp.x to do a 2-d plot of the charge density... done running plotrho.x to generate rho.ps... done running the band-structure calculation for Si... done running the post-processing for band structure/run_example: line 237: 15828 Segmentation fault (core dumped) $BANDS_COMMAND < si.bands.in > si.bands.out Error condition encountered during test: exit status = 139 Aborting so i try removing band structure evaluation part(post processing code) from the script and charge density profile(2D) is successfully outputted. So pain seems to be in bands. x part. This executable is there in bin directory. Could anyone guide me... Thanks, Sreekar Guddeti -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20080402/78fb92b0/attachment.htm
[Pw_forum] pain with bands.x
Dear users, To create bands.dat so as to use for plotting bands i ran ./bands.x < ni_bands.in > ni_bands.out at the command prompt . The error message is STOP 2 could anyone help me out... i also have a running pwgui and XCrysden. If anyone could suggest how to output in gui mode that would be helpful. Thanks in advance, sreekar guddeti -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20080401/4f364781/attachment.htm
[Pw_forum] atomic nanocluster band calculation
Dear users, I want to do finite system(metal cluster N~2-20) band calculation. Could anyone tell me how to do this ?Any link to a tutorial would also helpful. Thanks in advance, Sreekar Guddeti -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20080401/f93ebd8c/attachment-0002.html
[Pw_forum] Pw_forum Digest, Vol 9, Issue 31
Dear Paolo and Axel,
I am using Ubuntu 7.10 gutsy gibbon version... and bash shell ... i removed
th () from the line 2 of check_failure.sh file... and on running example 01
... i get ...
../check_failure.sh: 2: function: not found
test: 8: 0: unexpected operator
../check_failure.sh: 9: Syntax error: "}" unexpected
my check_failure.sh file is
# function to test the exit status of a job
function check_failure {
# usage: check_failure $?
if test $1 != 0; then
$ECHO "Error condition encountered during test: exit status = $1"
$ECHO "Aborting"
exit 1
fi
}
On Sun, Mar 23, 2008 at 12:47 PM, wrote:
> Send Pw_forum mailing list submissions to
>pw_forum at pwscf.org
>
> To subscribe or unsubscribe via the World Wide Web, visit
>http://www.democritos.it/mailman/listinfo/pw_forum
> or, via email, send a message with subject or body 'help' to
>pw_forum-request at pwscf.org
>
> You can reach the person managing the list at
>pw_forum-owner at 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: error in relaxation (Paolo Giannozzi)
> 2. Re: pain in running example (Paolo Giannozzi)
> 3. CaCuO2 and LDA+U (Chao Cao)
>
>
> --
>
> Message: 1
> Date: Sat, 22 Mar 2008 17:20:10 +0100
> From: Paolo Giannozzi
> Subject: Re: [Pw_forum] error in relaxation
> To: PWSCF Forum
> Message-ID: <200803221720.10168.giannozz at nest.sns.it>
> Content-Type: text/plain; charset="iso-8859-1"
>
> On Friday 21 March 2008 09:34, madhura at jncasr.ac.in wrote:
>
> > I am using version 3.2 of package to perform surface calculations.
>
> you should as a strict minumum use 3.2.3, that contains many bug fixes
>
> > lsda relaxation : a final configuration with zero
> > absolute magnetization has been found
> >
> > the program is checking if it is really the minimum energy
> structure
> > by performing a new scf iteration without any "electronic" history
> > --
> > And the job stops till the run time limit is over, even when restarted,
> it
> > gives the same message and nothing happens again till run time gets
> over.
> > Is it going in some kind of infinite loop or something?
>
> it is a bug that has already been fixed, probably in the cvs version
>
> Paolo
>
> --
> Paolo Giannozzi, Democritos and Udine University
>
>
> --
>
> Message: 2
> Date: Sat, 22 Mar 2008 17:16:49 +0100
> From: Paolo Giannozzi
> Subject: Re: [Pw_forum] pain in running example
> To: PWSCF Forum
> Message-ID: <200803221716.49022.giannozz at nest.sns.it>
> Content-Type: text/plain; charset="iso-8859-1"
>
> On Saturday 22 March 2008 05:30, Axel Kohlmeyer wrote:
>
> > let's see if we can solve this without bothering paolo...
>
> ...who moreover is on a 56k line from his mother's phone...
>
> > SG> ../check_failure.sh: 2: Syntax error: "(" unexpected
> > SG>
> > SG> could u plz help me out
> >
> > you have to look at what line 2 in check_failure.sh does.
>
> some machines don't like the syntax used in the definition of
> function check_failure . Somebody told me something about
> /bin/sh being linked on some linux distributions (Ubuntu?) to
> some funny shell instead of a true Bourne shell or to bash. It
> should work if the () are removed from the first line of
> check_failure.sh
>
> Paolo
> --
> Paolo Giannozzi, Democritos and Udine University
>
>
> --
>
> Message: 3
> Date: Sat, 22 Mar 2008 13:43:49 -0400
> From: Chao Cao
> Subject: [Pw_forum] CaCuO2 and LDA+U
> To: pw_forum at pwscf.org
> Message-ID: <47E54555.9030301 at qtp.ufl.edu>
> Content-Type: text/plain; charset=ISO-8859-1; format=flowed
>
> Dear PWSCF users and developers:
>
> I have been trying to use PWSCF's implementation of LDA+U to calculate
> the electronic structure of CaCuO2 lately. In VASP, once I turn on U, it
> gives AFM ground state and reasonable gap separation at E_F. However,
> the procedure seems to be much harder for PWSCF. While it gets AFM gs
> correctly, I can never get a band gap. I searched the forum, and I
> realized that the initial occupation number might be important, but the
> several combinations I tried seem to give me the same result. So, is
> there any hint or suggestions, especially how to choose initial
> occupation numbers? Thanks in advance.
>
>
> Best,
>
> Chao Cao
>
>
> And, here's my input file:
>
> &control
> calculation = 'scf'
> restart_mode = 'from_scratch'
> prefix = 'CaCuO2'
> disk_io = 'low'
> outdir = './'
> /
> &system
> ibrav = 0, celldm(1) = 1.88972688, ntyp = 4, nat = 16
> nbnd=80, ecutwfc = 32, ecutrho = 400
> nspin = 2, starting_magnetization(2)=0.5, starting_magnetization(3)=-0.5
> lda_plus_u = .true., Hubbard_U(2) = 6.5, Hubbard_U(3) = 6.5
> occupations = 'smearing', smearing = 'mp', degauss = 0.007
> /
> &elec
[Pw_forum] pain in running example
Dear Paolo,
I finally gave up installing v3.2.3, but cvs4.0 seems to have worked (on
executing command i dont get any error message in the end...), but on
editing the environmental variables file in examples folder to
PREFIX=`cd ../.. ; pwd`
BIN_DIR=$/home/colonel/Documents/seminar_project/espresso4.0cvs2/bin
PSEUDO_DIR=$/home/colonel/Documents/seminar_project/espresso4.0cvs2/pseudo
TMP_DIR=$/home/colonel/Documents/seminar_project/espresso4.0cvs2/tmp
(installation folder is
/home/colonel/Documents/seminar_project/espresso4.0cvs)
on running example01 ./runexample i get the error message...
../check_failure.sh: 2: Syntax error: "(" unexpected
could u plz help me out
regards,
sreekar guddeti
-- next part --
An HTML attachment was scrubbed...
URL:
http://www.democritos.it/pipermail/pw_forum/attachments/20080322/9ca02d91/attachment.htm
[Pw_forum] Pw_forum Digest, Vol 9, Issue 26
Dear Paolo, Thanks for the suggestion but on taking into account the correction, the errors have reduced drastically except for the below ones: gfortran -o pw.x \ pwscf.o ../Modules/atom.o ../Modules/autopilot.o ../Modules/basic_algebra_routines.o ../Modules/berry_phase.o ../Modules/bfgs_module.o ../Modules/cell_base.o ../Modules/check_stop.o ../Modules/clocks.o ../Modules/constants.o ../Modules/constraints_module.o ../Modules/control_flags.o ../Modules/electrons_base.o ../Modules/fft_base.o ../Modules/fft_scalar.o ../Modules/fft_types.o ../Modules/functionals.o ../Modules/input_parameters.o ../Modules/io_files.o ../Modules/io_global.o ../Modules/ions_base.o ../Modules/ions_nose.o ../Modules/kind.o ../Modules/mp_global.o ../Modules/mp_wave.o ../Modules/mp.o ../Modules/metadyn_base.o ../Modules/metadyn_io.o ../Modules/metadyn_vars.o ../Modules/path_base.o ../Modules/path_formats.o ../Modules/path_variables.o ../Modules/path_opt_routines.o ../Modules/path_io_routines.o ../Modules/path_reparametrisation.o ../Modules/parallel_include.o ../Modules/parameters.o ../Modules/parser.o ../Modules/printout_base.o ../Modules/pseudo_types.o ../Modules/ptoolkit.o ../Modules/random_numbers.o ../Modules/read_cards.o ../Modules/read_namelists.o ../Modules/read_upf.o ../Modules/read_uspp.o ../Modules/recvec.o ../Modules/shmem_include.o ../Modules/splinelib.o ../Modules/stick_base.o ../Modules/task_groups.o ../Modules/timestep.o ../Modules/uspp.o ../Modules/version.o ../Modules/wavefunctions.o ../Modules/wave_base.o ../Modules/xml_io_base.o libpw.a ../flib/ptools.a ../flib/flib.a ../clib/clib.a ../iotk/src/libiotk.a -llapack -lblas libpw.a(bp_c_phase.o): In function `c_phase_': bp_c_phase.f90:(.text+0x1019): undefined reference to `ylm_q_' libpw.a(c_phase_field.o): In function `c_phase_field_': c_phase_field.f90:(.text+0x2492): undefined reference to `ylm_q_' libpw.a(h_epsi_her.o): In function `h_epsi_her_': h_epsi_her.f90:(.text+0x101f): undefined reference to `ylm_q_' h_epsi_her.f90:(.text+0x12bf): undefined reference to `ylm_q_' collect2: ld returned 1 exit status make[1]: *** [pw.x] Error 1 make[1]: Leaving directory `/home/colonel/Documents/seminar_project/espresso-3.2.3/PW' make: *** [pw] Error 2 regards sreekar guddeti On Wed, Mar 19, 2008 at 2:06 PM, wrote: > Send Pw_forum mailing list submissions to >pw_forum at pwscf.org > > To subscribe or unsubscribe via the World Wide Web, visit >http://www.democritos.it/mailman/listinfo/pw_forum > or, via email, send a message with subject or body 'help' to >pw_forum-request at pwscf.org > > You can reach the person managing the list at >pw_forum-owner at 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. pw error during compilation (sreekar guddeti) > 2. Re: pw error during compilation (Paolo Giannozzi) > 3. Fwd: compiling failer ( ??? ) > > > ---------- > > Message: 1 > Date: Wed, 19 Mar 2008 12:51:07 +0530 > From: "sreekar guddeti" > Subject: [Pw_forum] pw error during compilation > To: pw_forum at pwscf.org > Message-ID: > > Content-Type: text/plain; charset="iso-8859-1" > > dear users, > i m using espresso v 3.2.3 with gfortran 95 compiler , AMD 64 > architecture, > ubuntu linux distribution. ./configure is a success. On executing "make > all" command i get the following error. could anyone let me know the > glitch > regards, > sreekar > > gfortran -o pw.x \ >pwscf.o ../Modules/atom.o ../Modules/autopilot.o > ../Modules/basic_algebra_routines.o ../Modules/berry_phase.o > ../Modules/bfgs_module.o ../Modules/cell_base.o ../Modules/check_stop.o > ../Modules/clocks.o ../Modules/constants.o ../Modules/constraints_module.o > ../Modules/control_flags.o ../Modules/electrons_base.o > ../Modules/fft_base.o > ../Modules/fft_scalar.o ../Modules/fft_types.o ../Modules/functionals.o > ../Modules/input_parameters.o ../Modules/io_files.o ../Modules/io_global.o > ../Modules/ions_base.o ../Modules/ions_nose.o ../Modules/kind.o > ../Modules/mp_global.o ../Modules/mp_wave.o ../Modules/mp.o > ../Modules/metadyn_base.o ../Modules/metadyn_io.o > ../Modules/metadyn_vars.o > ../Modules/path_base.o ../Modules/path_formats.o > ../Modules/path_variables.o > ../Modules/path_opt_routines.o ../Modules/path_io_routines.o > ../Modules/path_reparametrisation.o ../Modules/parallel_include.o > ../Modules/parameters.o ../Modules/parser.o ../Modules/printout_base.o > ../Modules/pseudo_types.o ../Modules/ptoolkit.o > ../Modules/random_numbers.o > ../Modules/read_cards.o ../
[Pw_forum] pw error during compilation
dear users, i m using espresso v 3.2.3 with gfortran 95 compiler , AMD 64 architecture, ubuntu linux distribution. ./configure is a success. On executing "make all" command i get the following error. could anyone let me know the glitch regards, sreekar gfortran -o pw.x \ pwscf.o ../Modules/atom.o ../Modules/autopilot.o ../Modules/basic_algebra_routines.o ../Modules/berry_phase.o ../Modules/bfgs_module.o ../Modules/cell_base.o ../Modules/check_stop.o ../Modules/clocks.o ../Modules/constants.o ../Modules/constraints_module.o ../Modules/control_flags.o ../Modules/electrons_base.o ../Modules/fft_base.o ../Modules/fft_scalar.o ../Modules/fft_types.o ../Modules/functionals.o ../Modules/input_parameters.o ../Modules/io_files.o ../Modules/io_global.o ../Modules/ions_base.o ../Modules/ions_nose.o ../Modules/kind.o ../Modules/mp_global.o ../Modules/mp_wave.o ../Modules/mp.o ../Modules/metadyn_base.o ../Modules/metadyn_io.o ../Modules/metadyn_vars.o ../Modules/path_base.o ../Modules/path_formats.o ../Modules/path_variables.o ../Modules/path_opt_routines.o ../Modules/path_io_routines.o ../Modules/path_reparametrisation.o ../Modules/parallel_include.o ../Modules/parameters.o ../Modules/parser.o ../Modules/printout_base.o ../Modules/pseudo_types.o ../Modules/ptoolkit.o ../Modules/random_numbers.o ../Modules/read_cards.o ../Modules/read_namelists.o ../Modules/read_upf.o ../Modules/read_uspp.o ../Modules/recvec.o ../Modules/shmem_include.o ../Modules/splinelib.o ../Modules/stick_base.o ../Modules/task_groups.o ../Modules/timestep.o ../Modules/uspp.o ../Modules/version.o ../Modules/wavefunctions.o ../Modules/wave_base.o ../Modules/xml_io_base.o libpw.a ../flib/ptools.a ../flib/flib.a ../clib/clib.a ../iotk/src/libiotk.a -llapack -lblas ../Modules/berry_phase.o: In function `__berry_phase__ln_setup': berry_phase.f90:(.text+0x3f): undefined reference to `ln_alloc_' berry_phase.f90:(.text+0x9c): undefined reference to `ln_set_' berry_phase.f90:(.text+0xb7): undefined reference to `ln_activate_' ../Modules/berry_phase.o: In function `__berry_phase__indi_of_ig': berry_phase.f90:(.text+0x242): undefined reference to `ln_ind_' berry_phase.f90:(.text+0x268): undefined reference to `ln_ind_' berry_phase.f90:(.text+0x29b): undefined reference to `ln_ind_' berry_phase.f90:(.text+0x354): undefined reference to `ln_ind_' berry_phase.f90:(.text+0x379): undefined reference to `ln_ind_' ../Modules/berry_phase.o:berry_phase.f90:(.text+0x3bf): more undefined references to `ln_ind_' follow ../Modules/berry_phase.o: In function `__berry_phase__ln_closeup': berry_phase.f90:(.text+0xf3): undefined reference to `ln_dealloc_' ../Modules/fft_scalar.o: In function `__fft_scalar__cft_1z': fft_scalar.f90:(.text+0x100): undefined reference to `create_plan_1d_' fft_scalar.f90:(.text+0x124): undefined reference to `create_plan_1d_' fft_scalar.f90:(.text+0x1cf): undefined reference to `fft_z_stick_' fft_scalar.f90:(.text+0x257): undefined reference to `destroy_plan_1d_' fft_scalar.f90:(.text+0x271): undefined reference to `destroy_plan_1d_' fft_scalar.f90:(.text+0x299): undefined reference to `fft_z_stick_' ../Modules/fft_scalar.o: In function `__fft_scalar__cft_2xy': fft_scalar.f90:(.text+0x52e): undefined reference to `create_plan_1d_' fft_scalar.f90:(.text+0x557): undefined reference to `create_plan_1d_' fft_scalar.f90:(.text+0x5ac): undefined reference to `create_plan_1d_' fft_scalar.f90:(.text+0x5d3): undefined reference to `create_plan_1d_' fft_scalar.f90:(.text+0x6c5): undefined reference to `fft_x_stick_' fft_scalar.f90:(.text+0x75b): undefined reference to `destroy_plan_1d_' fft_scalar.f90:(.text+0x775): undefined reference to `destroy_plan_1d_' fft_scalar.f90:(.text+0x78f): undefined reference to `destroy_plan_1d_' fft_scalar.f90:(.text+0x7a9): undefined reference to `destroy_plan_1d_' fft_scalar.f90:(.text+0x816): undefined reference to `fft_x_stick_' fft_scalar.f90:(.text+0x904): undefined reference to `fft_y_stick_' fft_scalar.f90:(.text+0x956): undefined reference to `fft_y_stick_' ../Modules/fft_scalar.o: In function `__fft_scalar__cfft3d': fft_scalar.f90:(.text+0xa33): undefined reference to `create_plan_3d_' fft_scalar.f90:(.text+0xa5d): undefined reference to `create_plan_3d_' fft_scalar.f90:(.text+0xaed): undefined reference to `fftw_inplace_drv_3d_' fft_scalar.f90:(.text+0xb2d): undefined reference to `destroy_plan_3d_' fft_scalar.f90:(.text+0xb47): undefined reference to `destroy_plan_3d_' fft_scalar.f90:(.text+0xbee): undefined reference to `fftw_inplace_drv_3d_' ../Modules/fft_scalar.o: In function `__fft_scalar__cfft3ds': fft_scalar.f90:(.text+0xde3): undefined reference to `create_plan_1d_' fft_scalar.f90:(.text+0xe10): undefined reference to `create_plan_1d_' fft_scalar.f90:(.text+0xe3d): undefined reference to `create_plan_1d_' fft_scalar.f90:(.text+0xe6a): undefined reference to `create_plan_1d_' fft_scalar.f90:(.text+0xe98): undefined reference to `create_plan_1d_' ../Modules/fft_scalar.o:fft_scalar.f90:
