[Pw_forum] pw.x

I get vc relax,scf, nscf,band,dos with this setting &CONTROL calculation = 'vc-relax' , restart_mode = 'from_scratch' , outdir = '/' , pseudo_dir = '/' , tstress = .true. , tpr

[Pw_forum] pw.x

I made ??a pw.xcalculation for the compound FeRh to estimate the value of a, the problem is thatI always find a value that doubles the expected value Do you have any idea what to do thank you -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/

[Pw_forum] pw.x

Could you please give your affiliation before posting in this forum.??? Without your input file no one can exactly estimate what is going wrong in your system. On Thu, Sep 20, 2012 at 3:15 PM, Sakhrawi Taoufek wrote: > I made ??a pw.x calculation for the compound FeRh to estimate the value > of

[Pw_forum] pw.x

. --- From: Sakhrawi Taoufek To: "Pw_forum at pwscf.org" Sent: Thursday, September 20, 2012 10:45 AM Subject: [Pw_forum] pw.x I made ??a pw.xcalculation for the compou

[Pw_forum] pw.x

Dear Sakhrawi Taoufek Please always sign your posts to this forum with your name and scientific affiliation. Please provide a meaningful subject. pw.x is one of the QE executables, and has little to do with your FeRh problem Please provide your input file, and explain your problem in a bette

[Pw_forum] pw.x

convert from Bohr radii to Angstroms? (just guessing ...) - SB On Sep 20, 2012, at 11:45 AM, Sakhrawi Taoufek wrote: > I made ??a pw.x calculation for the compound FeRh to estimate the value of a, > the problem is that I always find a value that doubles the expected value > Do you have any idea

[Pw_forum] pw.x stuck

Dear all, I am applying the PWSCF v4.3 version on a Mg(BH4)2 system. I am trying to relax both unit cell and atomic positions using "vc-relax" tag. pw.x nearly finished the first electron-static iteration giving the total energy, new atomic positions, and new cells, but it stuck after the "NEW

[Pw_forum] pw.x stuck

On Jun 1, 2011, at 18:59 , Jack London wrote: > Any idea? is it reproducible? --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222

[Pw_forum] pw.x stuck

Yes, I have tried many times. Yongsheng --- On Thu, 6/2/11, Paolo Giannozzi wrote: > From: Paolo Giannozzi > Subject: Re: [Pw_forum] pw.x stuck > To: "PWSCF Forum" > Date: Thursday, June 2, 2011, 1:01 AM > > On Jun 1, 2011, at 18:59 , Jack London wrote:

[Pw_forum] pw.x stuck

On Jun 1, 2011, at 19:05 , Jack London wrote: > Yes, I have tried many times many times in the same conditions is better than nothing, but you should try in different conditions as well. P. --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udi

[Pw_forum] pw.x stuck

m: Paolo Giannozzi > Subject: Re: [Pw_forum] pw.x stuck > To: "PWSCF Forum" > Date: Thursday, June 2, 2011, 1:45 AM > > On Jun 1, 2011, at 19:05 , Jack London wrote: > > > Yes, I have tried many times > > many times in the same conditions is better t

[Pw_forum] pw.x stuck

sufficient virtual memory" happens at the last > step. If there is no sufficient virtual memory, the code should not even run > at the first iteration. While, I collect the relaxed structure and re-run > pw.x, it works without any problem. > > Thanks > Yongsheng > > >

[Pw_forum] pw.x stuck

Yes, for Mg-bulk (2 atoms). There is no any problem. Yongsheng --- On Fri, 6/3/11, Duy Le wrote: > From: Duy Le > Subject: Re: [Pw_forum] pw.x stuck > To: "PWSCF Forum" > Date: Friday, June 3, 2011, 4:22 AM > Have you ever done vc-relax with a > much s

[Pw_forum] pw.x stuck

On Jun 2, 2011, at 22:12 , Yongsheng Zhang wrote: > Further tests with v4.3 update to v.4.3.1. There is a (known) problem (already mentioned on this list) in vc-relax calculations with 4.3 P. --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100

[Pw_forum] pw.x parallelisation

Dear all We have successfully installed Quantum Espresso on our cluster and calculations with 1 to 7 processors are ok... using example submission scripts as follows and job script as attached: But when increase the processor from 7, then the calculations stop without any error, although our cl

[Pw_forum] pw.x memory usage

Dear all, I am new to quantum calculations in periodic systems but I am surprised by the amount of memory my QE calculations require. I am currently working on a study case for transport properties: benzene dithiol between gold leads. Due to different surface states for the lead, I end up wit

[Pw_forum] pw.x memory usage

On Mon, 2014-07-07 at 15:27 +0100, Pierre-Andr? Cazade wrote: > This requires 97GB of RAM [...] it is normal that QE requires > such a vast amount of memory a 268-atom cell with some empty layers is not small. Consider that the latest QE version stores by default all wavefunctions in memory, sinc

[Pw_forum] pw.x memory usage

: Monday, July 07, 2014 5:58 PM To: PWSCF Forum Subject: Re: [Pw_forum] pw.x memory usage On Mon, 2014-07-07 at 15:27 +0100, Pierre-Andr? Cazade wrote: > This requires 97GB of RAM [...] it is normal that QE requires > such a vast amount of memory a 268-atom cell with some empty layers is not

[Pw_forum] pw.x memory usage

On 07/07/2014 04:27 PM, Pierre-Andr? Cazade wrote: > I am currently working on a study case for transport properties: benzene > dithiol between gold leads. Due to different surface states for the > K_POINTS automatic > 6 6 4 0 0 0 > I did not even check you geometry, but "dithiol between g

[Pw_forum] pw.x(relax calculation)

hi everyone, i was running 'relax' calculations and it was in the 'restart' mode when in the first set of electronic iterations it came up with the following: iteration # 15 ecut=20.00 ryd beta=0.10 Davidson diagonalization (with overlap) ethr = 2.89E-07, avg # of ite

Re: [Pw_forum] pw.x parallelisation

Dear Habib, There is nothing special in pw.x that happens between 7 and 8 processors. Must be an issue with your machine. On the other hand using an ecutrho < 4 x ecutwfc is wrong and the code should complain about that. stefano (sent from my phone) > On 12 Aug 2016, at 07:18, Ullah, Hab

Re: [Pw_forum] pw.x parallelisation

[mailto:pw_forum-boun...@pwscf.org] On Behalf Of Stefano de Gironcoli Sent: 12 August 2016 12:33 AM To: PWSCF Forum Subject: Re: [Pw_forum] pw.x parallelisation Dear Habib, There is nothing special in pw.x that happens between 7 and 8 processors. Must be an issue with your machine. On the

[Pw_forum] pw.x diagonalization (DSYGV*) failed

Dear all, I generated paw PP-US using ld1.x of QE412, following some examples given by Lorenzo Paulatto in the paw directory. A simple scf calculation run with the mpirun command exits with: from pdpotrf : error #82 problems computing cholesky decomposition After reading the f

[Pw_forum] pw.x diagonalization (DSYGV*) failed

Replying to message "[Pw_forum] pw.x diagonalization (DSYGV*) failed" from Carlo Nervi (11/03/10): > Anyone could give me a hint where I'm wrong? > Wrong Pseudopotentials? Probably, I would bet you have ghost states. > I tried also to use the example given in >

[Pw_forum] pw.x diagonalization (DSYGV*) failed

llate even after 200 scf cycles... (I tried with a couple of ecutoff, i.e. 40). Sorry to ask again... do you have any hints? Should I roll back to non-paw PP (I was using rrkjus)? Should I update to the latest CVS? Thanks, Carlo Lorenzo Paulatto ha scritto: > Replying to message &q

[Pw_forum] pw.x diagonalization (DSYGV*) failed

On Fri, 12 Mar 2010 10:50:43 +0100, Carlo Nervi wrote: > However, a simple scf calculation on my system (52 atoms in the cell) > cannot reach self-consistency: the energy continue to oscillate even > after 200 scf cycles... (I tried with a couple of ecutoff, i.e. 40). In the latest CVS there is

[Pw_forum] pw.x: command not found

Dear PWSCF users, I have downloaded the latest version of espresso (espresso-4.1.3) and I have placed that on the server (as I am working on the server for more space). The system's configuration is x86_64. The configuration ends with a success..However when I compile each package alone (s

[Pw_forum] pw.x: command not found

..and while wasting more of my time updating the user guide (another document nobody ever reads), I added a note at the beginning that may be of interest for you: == This guide assume that you know the basic Unix concepts (shell, execution path, directories etc.) and utilities. If you don't, yo

[Pw_forum] pw.x does not work

Dear Espresso experts I am making my first steps in Espresso. Unfortunately, I am still unable to make it run. After doing $ configure and $ make pw (Espresso 4), everything is all right. Howver, if I do $ /users/sol/risueno/Desktop/espresso-5.0.1-GPU/bin/pw.x < si.scf.in > si.scf.out No error m

[Pw_forum] pw.x does not work

Dear Pablo, I think you'd better show your input file if possible because the given information is too limited. Best Regards! Yuewen Fang 2012/9/17 Pablo Garc?a Risue?o > Dear Espresso experts > > I am making my first steps in Espresso. Unfortunately, I am still unable > to make it run. After

[Pw_forum] pw.x does not work

On 17 September 2012 10:20, Pablo Garc?a Risue?o wrote: > Dear Espresso experts > > I am making my first steps in Espresso. Unfortunately, I am still unable > to make it run. After doing $ configure and $ make pw (Espresso 4), > everything is all right. Howver, if I do > > $ /users/sol/risueno/Des

[Pw_forum] pw.x does not work

Dear Fang Thank you very much. The input is a very standard one: &control prefix='silicon', pseudo_dir='/users/sol/risueno/Asier/esp4/pseudo' outdir = '.', / &system ibrav= 2, celldm(1) =10.2, nat= 2, ntyp= 1, ecutwfc = 12.0, / &electrons / ATOMIC_SPECIES Si 28.086 S

[Pw_forum] pw.x does not work

Dear Lorenzo I think I did not express properly in my first email. Actually the problem is given by the Espresso 4 version, not by the 5.0.1-GPU one... Thank you very much, and best regards 2012/9/17 Lorenzo Paulatto > On 17 September 2012 10:20, Pablo Garc?a Risue?o > wrote: > >> Dear Espr

[Pw_forum] pw.x does not work

It seems that you lost the tag "*calculation*", check it! 2012/9/17 Pablo Garc?a Risue?o > Dear Fang > > Thank you very much. The input is a very standard one: > > &control > prefix='silicon', > pseudo_dir='/users/sol/risueno/Asier/esp4/pseudo' > outdir = '.', > / > &system > i

[Pw_forum] pw.x does not work

calculationCHARACTER*Default:*'scf' a string describing the task to be performed: 'scf', 'nscf', 'bands', 'relax', 'md', 'vc-relax', 'vc-md' (vc = variable-cell). 2012/9/17 Pablo Garc?a Risue?o > Dear Fang > > Thank you very much. The input is a very standard one: > >

[Pw_forum] pw.x does not work

Dear Fang. I also tried with calculation='scf' in the control block (I think it is actually default), but the result is the same (actually I think I am running the version 2.1.4). The complete output is Program PWSCF v.2.1.4 starts ... Today is 17Sep2012 at 10:54: 6 Ultrasoft (Van

[Pw_forum] pw.x does not work

Dear Pablo, I think you'e better use the latest version. 2012/9/17 Pablo Garc?a Risue?o > Dear Fang. I also tried with calculation='scf' in the control block (I > think it is actually default), but the result is the same (actually I think > I am running the version 2.1.4). The complete output i

[Pw_forum] pw.x does not work

Hi! The problem is that this concrete version is expected to be well suited to some additional code that other scientist wrote some years ago, so we agreed I would use this version to avoid further problems... 2012/9/17 Yue-Wen Fang > Dear Pablo, > > I think you'e better use the latest version

[Pw_forum] pw.x does not work

Em... Then I advise you to check the Doc directory(~/espresso**/Doc), you may get some instructions from the PW.html. Have a try. 2012/9/17 Pablo Garc?a Risue?o > Hi! The problem is that this concrete version is expected to be well > suited to some additional code that other scientist wrote some

[Pw_forum] pw.x does not work

If the problems still remains, jsut send emails to my personal emailbox. Best Regards! 2012/9/17 Pablo Garc?a Risue?o > Hi! The problem is that this concrete version is expected to be well > suited to some additional code that other scientist wrote some years ago, > so we agreed I would use thi

[Pw_forum] pw.x does not work

On Mon, 2012-09-17 at 10:56 +0200, Pablo Garc?a Risue?o wrote: > I also tried with calculation='scf' in the control block (I think > it is actually default) it is > but the result is the same (actually I think I am running the version 2.1.4) released 2005-06-17 ... anyway: it compiles and work

[Pw_forum] pw.x does not work

Dear Paolo Did you download this version with svn? Could you explain me how you did it? Best 2012/9/17 Paolo Giannozzi > On Mon, 2012-09-17 at 10:56 +0200, Pablo Garc?a Risue?o wrote: > > > I also tried with calculation='scf' in the control block (I think > > it is actually default) > > it i

[Pw_forum] pw.x does not work

On 17 September 2012 11:24, Pablo Garc?a Risue?o wrote: > Dear Paolo > > Did you download this version with svn? Could you explain me how you did > it? > > Best > Go to the QE download page: http://www.quantum-espresso.org/?page_id=16 and follow the "Previous versions up to and including v.4.1.2

[Pw_forum] pw.x does not work

Dear Pablo, thanks to express interest in the GPU accelerated version of PWscf! I grab your input file and I am going to do some tests this morning. Please confirm that is "espresso-4.3.2-GPU.tar.gz" the package that generates the crash. If you tried with the code in the espresso-PRACE branch p

[Pw_forum] pw.x does not work

Dear Filippo Thank you very much for your help. Unfortunately, the version that is crashing is actually v.2.1.4 (I have to use it because it is well suited to some functions that were written some years ago...). When I run pw.x with the attached input, I obtain the attached output, where the scf i

[Pw_forum] pw.x does not work

You should first of all try the provided examples. If they don't work, there is something wrong either in your compiler/libraries/machine/whatever, or in your changes P. On Tue, 2012-09-18 at 09:49 +0200, Pablo Garc?a Risue?o wrote: > Dear Filippo > > Thank you very much for your help. Unfortu

[Pw_forum] pw.x does not work

On Sep 18, 2012, at 9:49 AM, Pablo Garc?a Risue?o wrote: > v.2.1.4 Such an old version? Sure? Have you tried to merge your changes to the current release? It is a effort that it might be worth for future investigations? F. -- Mr. Filippo SPIGA, M.Sc., Ph.D. Candidate CADMOS - Chair of Num

[Pw_forum] pw.x does not work

Actually they does not work. How could I find what is wrong in my compiler/libraries/machine/whatever? The 2.1.4 version that my colleague sent me compiles (after commenting the line with mpif90 in the configure), but the examples crash. The 2.1.4 version downloaded from the website gives error wh

[Pw_forum] pw.x does not work

Hi! I thought it would be wiser to try to make work the simplest version first... 2012/9/18 Filippo Spiga > On Sep 18, 2012, at 9:49 AM, Pablo Garc?a Risue?o < > garcia.risueno at gmail.com> wrote: > > v.2.1.4 > > > Such an old version? Sure? > > Have you tried to merge your changes to the curr

[Pw_forum] pw.x command not found

Hi, I installed quantum espresso today, the tests and examples works but when I am trying to summit my own input file, I have the message : " pw.x command not foundyou can install it with sudo apt-get install quantum-espresso" I am chemistry student and I have a low level in informatic. Thank yo

[Pw_forum] pw.x running but nothing happens

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 div

[Pw_forum] pw.x running but nothing happens

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 p

[Pw_forum] pw.x running but nothing happens

On Sun, September 6, 2009 02:33, wangqj1 wrote: > 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 r

[Pw_forum] pw.x running but nothing happens

?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?

[Pw_forum] pw.x running but nothing happens

ng?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? >Me

[Pw_forum] pw.x running but nothing happens

On Sep 7, 2009, at 8:55 , wangqj1 wrote: > I now use 16 CPUs(2 nodes) to run the task ,the job runs but very > slower than use 4 CPUs in my personal computer ,I use top to look > CPU information,it as following: > > Tasks: 176 total, 1 running, 175 sleeping, 0 stopped, 0 zombie > Cpu0

[Pw_forum] pw.x running but nothing happens

Dear Paolo Thank you very much for your advice . I still have some questions that need your help . I don't know why only display 8 CPUs while I use 2 nodes (16 CPUs) ? Untill now the job only has 2 iterations form 2:00 PM today ,it is so slowly . How can I solve this problem ? Be

[Pw_forum] pw.x running but nothing happens

In data 07 settembre 2009 alle ore 13:27:31, wangqj1 ha scritto: > I don't know why only display 8 CPUs while I use 2 nodes (16 CPUs) top only displays process on the node it's running. > Untill now the job only has 2 iterations form 2:00 PM today ,it is so > slowly . How can I solve

[Pw_forum] pw.x crash on LSF/mvapich

Dear PWSCF users and developers, I have a problem running pw.x in our computer center. The MPI environment is mvapich_1.1, the queuing system is LSF, and I have compiled PWSCF with the Intel compiler suite together with MKL libraries. The threading via MKL is turned off by exporting OMP_NUM_THREAD

[Pw_forum] pw.x crash on LSF/mvapich

Kiss, Ioan wrote: > Thanks in advance for any helpful comment, unfortunately I have only a useless comment, and it is the one in the FAQ: 11.5.0.5 Why is my parallel job crashing with mysterious errors? Mysterious, unpredictable, erratic errors in parallel execution are almost always coming fr

[Pw_forum] pw.x error reading namelist ions

Hi, I am trying to run an input file from QE on High Performance Cluster but it gives the following error :- *Error in routine read_namelists (1):* *reading namelist ions* Input :- &CONTROL calculation = 'relax' , pseudo_dir = '/home/vishalgupta/GB' ,

[Pw_forum] pw.x seg. faults with EXX

Ciao Tutti, I am trying to do a calculation with the PBE0 functional. I compiled pw.x using -DEXX. However, I got the following message when I tried to run. (If I replace input_dft='pbe0' with input_dft='pbe', I don't have this error but this is obviously not what I want. Thanks in advance for any

[Pw_forum] pw.x seg. faults with EXX

Ciao ancora Tutti, It seems I diagnosed the problem: with the pbe0 hybrid, it seems you cannot set ecutrho to more than 4 times ecutwfc. I don't know why. The default seems to be ecutrho = 4 X ecutwfc so I just removed my specification for ecutrho and it runs without segfault. So far it is still r

[Pw_forum] pw.x seg. faults with EXX

> 388.31940 > 388.31940 > 685.53340 > -0.17000 0.17000 -0.17000 > 125.78690 > 125.78690 > 218.80440 > 384.64650 > 384.64650 > 674.50250 > . > . > . > . > . > weight > 0.000 0.000 0.0

[Pw_forum] pw.x seg. faults with EXX

ssures >> ** Cp.d ==> Cp vs T at various Pressures >> ** Cv.d ==> Cv vs T at various pressures >> ** ga.d ==> Thermal gruension Parameter >> ** stp.d ==> Entrop vs T at various pressures >> **AM I RIGHT ** >> Also tell me what is 4th term in weight (in

[Pw_forum] pw.x seg. faults with EXX

On Aug 5, 2011, at 8:24 , Omololu Akin-Ojo wrote: > It will be nice if the program prints out an appropriate error message > instead of seg-faulting -- this way, others users do not waste their > time trying to fix the problem like I did. Do you realize how stupid is what you have written? --- P

[Pw_forum] pw.x seg. faults with EXX

Omolulu On Fri, Aug 5, 2011 at 9:24 AM, Omololu Akin-Ojo wrote: > Thank you, Naphtaly, I think I understand your explanation. > > It will be nice if the program prints out an appropriate error message > instead of seg-faulting -- this way, others users do not waste their > The "seg-fault" IS a

[Pw_forum] pw.x error running on cluster

Dear all when I running pw.x on cluster there is a error: %% stopping ... from electrons : error # 1 charge is wrong: smearing is needed %%

[Pw_forum] pw.x error running on cluster

> From: Ren PJ > Subject: [Pw_forum] pw.x error running on cluster > To: PWSCF Forum > Message-ID: <20110920105055.5cdd2caa at ren-desktop> > Content-Type: text/plain; charset=UTF-8 > > > Dear

[Pw_forum] pw.x error running on cluster

Thanks for your answer. I think maybe it is the problem of parallel environment or using a old version intel compiler (11.0). I have contact to administrator for this problem. ??? Pengju Ren renpj at dicp.ac.cn State Key Laboratory of Catalysis,

[Pw_forum] PW.X list of exit codes

Hello all I cannot find the list of exit codes descriptions issued by pw.x program. For example my run was exited with exit code 65 yesterday. Is there documentation on this topic? Thank you Parham ___ Pw_forum mailing list Pw_forum@pwscf.org http://pws

[Pw_forum] ['pw.x' failed]-problem during compilation

Dear all, I am a beginner in QE During compilation, I got a error massage like below, -./opt/intel/compilers_and_libraries_2016.1.150/

[Pw_forum] pw.x warning message : IEEE_DENORMAL - reg.,

Dear all while o trying to use pw.x i'm getting the error message *running the scf calculation...Note: The following floating-point exceptions are signalling: IEEE_DENORMAL donerunning the band-structure calculation for Si...Note: The following floating-point exceptions are signalling: IEEE_D

[Pw_forum] pw.x wavefunction cannot be saved

Hi, I notice that when I run relaxation or vc-relax calculation with pw.x, the system generates pwscf.wfc* and pwscf.mix*, which are empty all the time even after many cycles of scf calcultions. I think this is the reason I could not restart my calculation from previous step. Can someone help m

[Pw_forum] pw.x: start MD with defined velocity

Hello I have a MD run which I want to repeat from some point, using the same velocities from that time step. pw.x doesn't have an input card ATOMIC_VELOCITIES like cp.x, so I need to perform a restart. However, I don't have the prefix.md (and prefix.update) file. Therefore, I need to create it (t

[Pw_forum] pw.x: start MD with defined velocity

On Jun 26 16:03 +0200, Steve Schmerler wrote: > Hello > > I have a MD run which I want to repeat from some point, using the same > velocities from that time step. pw.x doesn't have an input card > ATOMIC_VELOCITIES like cp.x, so I need to perform a restart. This is not documented on the web site

[Pw_forum] pw.x error in opening input file

Hi, I've been running an input file on my single processor system successfully but when I try running it from QE installed on High Performance Cluster in my institute, it gives the following error :- *Error in routine read_input (2):* * opening input file* The complete output is :- * Parall

Re: [Pw_forum] pw.x error reading namelist ions

Dear Vishal Gupta, Isn't it obvious: The namelist '&ions' is indeed not present in your input; this is required, even if being empty, when doing "calculation = 'relax'". Greetings from Paris, apsi -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-

Re: [Pw_forum] pw.x error reading namelist ions

Dear visual Import the part &ions in your input file as below: &ions / Best Regards Ashkan Shekaari Independent Condensed-Matter Researcher / Programmer Tehran, Iran Tell: +98 933 459 7122 ; +98 921 346 7384 Website: http://fizx.blogfa.com On Jun 9, 2015 9:26 PM, "Ari P Seitsonen" wrote: > > Dea

[Pw_forum] pw.x stopped during vc-relax running

Dear QE developers and user: I am using QE 4.3, now, and met a problem about vc-relax calculation. I tried to do vc-relax on Gamma-Fe (FCC structure), however, after finishing "BFGS Geometry Optimization" and running "A final scf calculation at the relaxed structure" to "number of k points=8

Re: [Pw_forum] PW.X list of exit codes

65 is not one of the error codes set by pw.x IIRC. See the header of PW/src/run_pwscf.f90 for other return codes. Paolo On Thu, Dec 17, 2015 at 5:27 AM, Parham Shenavar wrote: > Hello all > > I cannot find the list of exit codes descriptions issued by pw.x program. > For example my run was exit

Re: [Pw_forum] PW.X list of exit codes

You are right. Actually that exit code is issued by mpirun. I should run pw.x without mpirun to see the pw.x exit code. Sincerely yours Parham On Dec 17, 2015 10:58 AM, "Paolo Giannozzi" wrote: > 65 is not one of the error codes set by pw.x IIRC. See the header of > PW/src/run_pwscf.f90 for othe

Re: [Pw_forum] pw.x warning message : IEEE_DENORMAL - reg.,

On Mon, Jun 13, 2016 at 5:34 AM, Muthu V wrote: > Dear all > while o trying to use pw.x i'm getting the error message > > running the scf calculation...Note: The following floating-point exceptions > are signalling: IEEE_DENORMAL > done > > running the band-structure calculation for Si...Note: Th

Re: [Pw_forum] pw.x warning message : IEEE_DENORMAL - reg.,

It is not an error. New versions of gfortran yield tons of such messages, for no apparent good reason. There is no solution in sight Paolo On Mon, Jun 13, 2016 at 11:34 AM, Muthu V wrote: > Dear all > while o trying to use pw.x i'm getting the error message > > running the scf calculation...Note

Re: [Pw_forum] pw.x wavefunction cannot be saved

Recent versions of QE by default do not write anything, except at the end of the calculation (and not even at the end if variable disk_io is set to 'none'). In order to restart from an incomplete run, please see here: http://www.quantum-espresso.org/wp-content/uploads/Doc/pw_user_guide/node19.html

[Pw_forum] pw.x stops with "Starting wfc are atomic"

Dear Pwscf users: I'm using the PWSCF v.3.2.3 to perform geometry optimization. When I set the value of "ecutwfc" larger than 45.5 Ry (including 45.5), the pw.x will stop with "Starting wfc are atomic", I tried to wait for at least about 5 or 6 hours and it still stopped there. When I set "ec

[Pw_forum] pw.x stops with "Starting wfc are atomic"

On Tue, 18 Mar 2008, zhs064 wrote: dear zhe song, ZS> Dear Pwscf users: ZS> ZS> I'm using the PWSCF v.3.2.3 to perform geometry optimization. ZS> When I set the value of "ecutwfc" larger than 45.5 Ry (including 45.5), ZS> the pw.x will ZS> stop with "Starting wfc are atomic", I tried to w

Re: [Pw_forum] pw.x error in opening input file

On Tue, Jun 9, 2015 at 8:52 AM, Vishal Gupta wrote: > > *Open_input_file: error opening way.in * > there is no "way.in" file in the directory where you are running the code P. -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udin

[Pw_forum] pw.x slurm srun failed with intel mpi?

Dear QE users, I have srun problem on ubuntu 16.04 cluster with intel mpi. Could you please me to check what is going on? Thank you! I am trying to install slurm in a cluster running ubuntu 16.04. I am using intel mpi and the installation directory is located at the head node /opt/intel/impi

[Pw_forum] pw.x generates duplicate k-points in scf mode

Apologies if this goes through twice, the first time I used the wrong email address and I don't know if the moderator will pass the message on or not: Attached, if I did things correctly, are two input files. Both of them are used to do an scf calculation for a frozen phonon determination of fr

[Pw_forum] pw.x generates duplicate k-points in scf mode

On Mar 24, 2010, at 21:45 , Mike Mehl wrote: > I don't know if the moderator will pass the message on or not not: messages "held for moderator approval" are automatically discarded after one day. Unfortunately there is no (known) way to instruct the mailing list software to tell the truth: "yo

Re: [Pw_forum] pw.x slurm srun failed with intel mpi?

Dear Rolly, this mailing-list is about QE, not about fixing people's HPC clusters. I am sorry but you need to find someone in your IT department that can help you on this matter On Jan 15, 2017, at 7:51 AM, Rolly Ng wrote: > I have srun problem on ubuntu 16.04 cluster with intel mpi. Could you

Re: [Pw_forum] pw.x slurm srun failed with intel mpi?

Dear Filippo, Sorry and I found the solution. 1) sudo apt-get install mpich, 2) srun --mpi-pmi2, 3) mkl and intel related environmental envariables are loaded. I hope this is go help someone having similar problem. Rolly On 01/15/2017 09:32 PM, Filippo SPIGA wrote: > Dear Rolly, > > this mail

[Pw_forum] pw.x Error in routine cdiaghg S matrix not positive definite

Hi, I was running an SCF calculation from QE on High Performance Cluster using 20 processors when it gave the following error:- no-G vectors found. I tried reducing the no of processors to 1 but then it gave the error:- Error in routine cdiaghg S matrix not positive definite. The input is :- &CONT

[Pw_forum] pw.x stops seemingly randomly with no warning when northo > 1

My make.inc is attached for some details on how I compiled QE. pw.x runs fine then will stop running with no visible warning in stdout. I suspect it's either scalapack, the cluster environment, or a combination of both. I haven't noticed any pattern in if or when pw.x stops in this way. I've only

[Pw_forum] pw.x stops when the calculation 'bands' reaches a specific kpoint

Dear all, I am trying to calculate the band structure of NI(111). The 'scf' calculation ran fine, but the 'bands' one stoped at a specific kpoint. Based on the 5.6 part of FAQ, we changed the smearing (gaussian, mp, mv), mixing mode (plain, local-TF), dgauss (0.01, 0.001), kpoint mesh (300, 1000) a

[Pw_forum] PW.x homogeneous electric field berry phase calculation in trigonal cell

Hi there, I am trying to perform a berry phase calculation with a homogeneous electric field (lelfield=.true.) however I receive the "wrong k-strings?" in c_phase error while running in parallel with OpenMPI on 4 processors: >From the documentation, if K_POINTS is automatic, then field st

Re: [Pw_forum] pw.x stops when the calculation 'bands' reaches a specific kpoint

cholesky decomposition is used in Davidson diagonalization it's a problem related to the fact that the matrix is not well formed due to some reason. smearing type, mixinng mode, degauss etc apply to the scf cycle and should be largely un important at the band calculation stage. you can try to

Re: [Pw_forum] pw.x stops when the calculation 'bands' reaches a specific kpoint

Dear stefano, It worked. Thank you so much, Mohammad On Sun, Jan 24, 2016 at 7:42 PM, stefano de gironcoli wrote: > cholesky decomposition is used in Davidson diagonalization > it's a problem related to the fact that the matrix is not well formed due > to some reason. > smearing type, mixinng

Re: [Pw_forum] PW.x homogeneous electric field berry phase calculation in trigonal cell

To be honest I do not remember, what I rmember is that if the field is not along z (or the third axis) then it will have (had?) a huge bottleneck in parallel which will make it unusable with more than a couple of cpus. hth On Tuesday, February 7, 2017 5:09:03 PM CET Louis Fry-Bouriaux wrote: >

  1   2   >