Re: [Pw_forum] Q2R code and phonon at gamma

[Prasenjit Ghosh]

For gamma point calculation you can directly use dynmat.x for imposition of
asr.

Prasenjit

On 8 August 2015 at 00:30, David Foster  wrote:

> Dear users,
> I calculated phonons at gamma point of a 2*2 supercell of graphene after
> vc-relax>scf.
> all frequencies are positive.
> Now, I need to use q2r.x code to impose ASR on them.
> The ph.x generated one matdyn file which I named it as "graph22G.dyn",
> but q2r.x code searches for graph22G.dyn0. I didn't use grid of q-point,
> so, I
> only have one dyn file.
> I also used the trick of the header of q2r.f90 file, with nr1,nr2,nr3,
> nfile, and filin:
> nr1=150, nr2=150, nr3=300
> nfile=1
> graph22G.dyn
> but q2r.x, in this case, shows the error of namelist.
>
> I am not sure that the q2r.x can be used for gamma point only, or it is
> only for grid of q-points.
> Should I use phcg.x instead of ph.x for gamma point?
> Any guide will be appreciated.
>
>
>
> Regards
>
> David Foster
>
> Ph.D. Student of Chemistry
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-- 
PRASENJIT GHOSH,
IISER Pune,
Dr. Homi Bhabha Road, Pashan
Pune, Maharashtra 411008, India

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Re: [Pw_forum] Wrong k-string? in nscf+lelfield

[David Foster]

please provide your input file
Regards

David Foster

Ph.D. Student of Chemistry


On Fri, 8/7/15, Mojtaba Mirseraji  wrote:

 Subject: [Pw_forum] Wrong k-string? in nscf+lelfield
 To: Pw_forum@pwscf.org
 Date: Friday, August 7, 2015, 9:47 AM
 
 Dear Users
 
 I perform lelfield=.true. option in PWSCF (only in nscf) for
 berry
 calculations of polarization but unfortunately
 " Wrong k-string? "
 error is showed.
 
 I do not know how to solve it
 
 Regards
 
 Mojtaba Mirseraji
 Ph.D. Candidate
 Theoretical Condensed Matter Physics
 Arak Univ.
 IRAN
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[Pw_forum] Q2R code and phonon at gamma

[David Foster]

Dear users,
I calculated phonons at gamma point of a 2*2 supercell of graphene after 
vc-relax>scf.
all frequencies are positive.
Now, I need to use q2r.x code to impose ASR on them.
The ph.x generated one matdyn file which I named it as "graph22G.dyn", 
but q2r.x code searches for graph22G.dyn0. I didn't use grid of q-point, so, I 
only have one dyn file.
I also used the trick of the header of q2r.f90 file, with nr1,nr2,nr3, nfile, 
and filin:
nr1=150, nr2=150, nr3=300
nfile=1
graph22G.dyn
but q2r.x, in this case, shows the error of namelist.

I am not sure that the q2r.x can be used for gamma point only, or it is only 
for grid of q-points.
Should I use phcg.x instead of ph.x for gamma point?
Any guide will be appreciated.



Regards

David Foster

Ph.D. Student of Chemistry
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Re: [Pw_forum] error: tcp_peer_recv_connect_ack

[Axel Kohlmeyer]

On Fri, Aug 7, 2015 at 6:08 AM, Mahya Zare  wrote:

please stop flooding this mailing list with repeated requests of the
same kind and particularly stop the extremely rude practice of
hijacking threads on completely different topics.

> Dear Users
> Kindly help me how to make Ceo2 nano sheet. I used the lattice parameters
> a=5.411A, C=15.0A, space group fm3m (225)
> and atomic positions Ce 0 0 0, and O 1/4 1/4 1/4,O 3/4 3/4 3/4 which are not
> looks ok. Please help me for makes pwscf

your questions are of the kind that you should first and foremost
discuss with your adviser or supervisor. it is not the job of a
mailing list to teach people basics of how to do computational
research and also not to tell you how to do your specific research
project. finding out how to do this in both cases are the
responsibility of yourself and your adviser/superviser.

please also keep in mind that your violations of common mailing list
courtesy will severely limit your chances or getting meaningful help.
there is only a limited pool of people out of all mailing list
subscribers that answer at all, but your behavior will irritate many
of them and thus you should not expect much more help outside of what
you already got unless you change your ways.

thanks for your understanding and cooperation,

  axel.




>
> Whether the position of atoms in the bulk of nano-sheet position of atoms in
> space is different or just by changing the working point in the Brillouin
> space to aim Rsyd.fayly I send you a sample of cerium oxide file is relaxing
> the nano-sheets is it limited to questions can get a full mesh? by choosing
> one of vector network as much as 15 angstroms
>
> On Fri, Aug 7, 2015 at 1:34 PM, Ludwig, Stephan
>  wrote:
>>
>> Hello,
>>
>> I'm using Quantum-Espresso on a cluster. With normconserving
>> pseudopotentials. I don't have any problems.
>>
>> With ultrasoft pseudos I also receive a result for ecutwfc=60 ecutrho=240
>> (I did it just for test purpuses).
>>
>> When I enlarge these parameters to more sensible values (ecutwfc=80,
>> ecutrho=800) I receive the error message
>>
>>
>> [uc1n516:53049] [[53309,1],0] tcp_peer_recv_connect_ack: received
>> different version from [[0,62],469762048]: auth/none instead of 1.8.7
>> I have no idea what that means. Can anybody please help me?
>>
>>
>> The calculation is interrupted whithin the first scf-step.
>>
>> Here is my input:
>>
>>
>> 
>> title = 'etot_vs_ecutwfc' ,
>> calculation = 'scf' ,
>> wf_collect = .FALSE.,
>> restart_mode = 'from_scratch',
>> max_seconds = 3.D+5,
>> outdir = './' ,
>> wfcdir = './' ,
>> pseudo_dir = '/home/st/st_st/st_phy72394/pseudo/' ,
>> prefix = 'MeDH-TTPetot_vs_ecutwfc' ,
>> /
>> 
>> ibrav = -12,
>> A = 32.783 ,
>> B = 7.995 ,
>> C = 11.170 ,
>> cosAB = 0 ,
>> cosAC = -0.132602381688 ,
>> cosBC = 0 ,
>> nat = 236,
>> ntyp = 5,
>> ecutwfc = 80,
>> ecutrho = 800,
>> occupations = 'smearing' ,
>> degauss = 0.02 ,
>> smearing = 'gaussian' ,
>> exxdiv_treatment = 'gygi-baldereschi' ,
>> /
>> 
>> conv_thr = 1.0D-8
>> /
>> ATOMIC_SPECIES
>> H 1.00790 H.pz-rrkjus_psl.0.1.UPF
>> C 12.01100 C.pz-n-rrkjus_psl.0.1.UPF
>> F 18.98800 F.pz-n-rrkjus_psl.0.1.UPF
>> S 32.06500 S.pz-n-rrkjus_psl.0.1.UPF
>> As 74.92200 As.pz-n-rrkjus_psl.0.2.UPF
>> ATOMIC_POSITIONS angstroms
>> S 5.52835 0.29521 2.16999
>> S 21.91985 4.29246 2.16999
>> S 4.78777 7.69929 7.70567
>> S 21.17927 3.70204 7.70567
>> S 8.91117 6.37745 3.91040
>> S 25.30267 2.38020 3.91040
>> S 8.17058 1.61705 9.44608
>> S 24.56208 5.61430 9.44608
>> S 8.53628 0.30838 1.68728
>> S 24.92778 4.30563 1.68728
>> S 7.79569 7.68612 7.22296
>> S 24.18719 3.68887 7.22296
>> S 5.91488 6.35256 4.41083
>> S 22.30638 2.35531 4.41083
>> S 5.17429 1.64194 9.94651
>> S 21.56579 5.63919 9.94651
>> As 31.25307 7.42312 4.40640
>> As 14.86156 3.42587 4.40640
>> As 30.51248 0.57138 9.94208
>> As 14.12098 4.56863 9.94208
>> S 22.77175 0.24544 7.42335
>> S 6.38025 4.24269 7.42335
>> S 23.51233 7.74906 1.88767
>> S 7.12083 3.75181 1.88767
>> S 22.41272 6.31548 5.17143
>> S 6.02122 2.31823 5.17143
>> S 21.67213 1.67902 10.70711
>> S 5.28063 5.67627 10.70711
>> S 19.75130 0.27959 7.86510
>> S 3.35980 4.27684 7.86510
>> S 20.49188 7.71491 2.32941
>> S 4.10038 3.71766 2.32941
>> S 19.39879 6.33792 5.62425
>> S 3.00729 2.34067 5.62425
>> S 20.13937 1.65658 0.08857
>> S 3.74787 5.65383 0.08857
>> S 25.96310 0.08881 6.99046
>> S 9.57160 4.08606 6.99046
>> S 26.70368 7.90569 1.45478
>> S 10.31218 3.90844 1.45478
>> S 25.56056 6.28376 4.68983
>> S 9.16906 2.28651 4.68983
>> S 24.81997 1.71074 10.22551
>> S 8.42848 5.70799 10.22551
>> S 12.08748 6.57702 3.54505
>> S 28.47898 2.57977 3.54505
>> S 11.34689 1.41748 9.08073
>> S 27.73839 5.41473 9.08073
>> S 11.74373 0.68898 1.53781
>> S 28.13523 4.68623 1.53781
>> S 11.00315 7.30552 7.07349
>> S 27.39465 3.30827 7.07349
>> C 2.50124 7.97352 2.72134
>> C 18.89274 3.97627 2.72134
>> C 1.76066 0.02098 8.25702
>> C 

Re: [Pw_forum] error: tcp_peer_recv_connect_ack

[Axel Kohlmeyer]

On Fri, Aug 7, 2015 at 5:04 AM, Ludwig, Stephan
 wrote:
> Hello,
>
> I'm using Quantum-Espresso on a cluster. With normconserving
> pseudopotentials. I don't have any problems.
>
> With ultrasoft pseudos I also receive a result for ecutwfc=60 ecutrho=240 (I
> did it just for test purpuses).
>
> When I enlarge these parameters to more sensible values (ecutwfc=80,
> ecutrho=800) I receive the error message
>
>
> [uc1n516:53049] [[53309,1],0] tcp_peer_recv_connect_ack: received different
> version from [[0,62],469762048]: auth/none instead of 1.8.7
> I have no idea what that means. Can anybody please help me?

this sounds like you have one of two possible problems here:

- your executable uses different versions of OpenMPI on different nodes.
  thus the correlation between the error and ultrasoft psps is coincidence

- you run into a situation where communication is overlapping in
unexpected ways and thus messages are received where others were
expected. this could be due to a bug in the code, but it could also be
due to having a version skew between executables used on different
nodes (where there is a difference in communication patterns between
versions for ultrasofts, but not for normconserving).

HTH,
 axel.


>
>
> The calculation is interrupted whithin the first scf-step.
>
> Here is my input:
>
>
> 
> title = 'etot_vs_ecutwfc' ,
> calculation = 'scf' ,
> wf_collect = .FALSE.,
> restart_mode = 'from_scratch',
> max_seconds = 3.D+5,
> outdir = './' ,
> wfcdir = './' ,
> pseudo_dir = '/home/st/st_st/st_phy72394/pseudo/' ,
> prefix = 'MeDH-TTPetot_vs_ecutwfc' ,
> /
> 
> ibrav = -12,
> A = 32.783 ,
> B = 7.995 ,
> C = 11.170 ,
> cosAB = 0 ,
> cosAC = -0.132602381688 ,
> cosBC = 0 ,
> nat = 236,
> ntyp = 5,
> ecutwfc = 80,
> ecutrho = 800,
> occupations = 'smearing' ,
> degauss = 0.02 ,
> smearing = 'gaussian' ,
> exxdiv_treatment = 'gygi-baldereschi' ,
> /
> 
> conv_thr = 1.0D-8
> /
> ATOMIC_SPECIES
> H 1.00790 H.pz-rrkjus_psl.0.1.UPF
> C 12.01100 C.pz-n-rrkjus_psl.0.1.UPF
> F 18.98800 F.pz-n-rrkjus_psl.0.1.UPF
> S 32.06500 S.pz-n-rrkjus_psl.0.1.UPF
> As 74.92200 As.pz-n-rrkjus_psl.0.2.UPF
> ATOMIC_POSITIONS angstroms
> S 5.52835 0.29521 2.16999
> S 21.91985 4.29246 2.16999
> S 4.78777 7.69929 7.70567
> S 21.17927 3.70204 7.70567
> S 8.91117 6.37745 3.91040
> S 25.30267 2.38020 3.91040
> S 8.17058 1.61705 9.44608
> S 24.56208 5.61430 9.44608
> S 8.53628 0.30838 1.68728
> S 24.92778 4.30563 1.68728
> S 7.79569 7.68612 7.22296
> S 24.18719 3.68887 7.22296
> S 5.91488 6.35256 4.41083
> S 22.30638 2.35531 4.41083
> S 5.17429 1.64194 9.94651
> S 21.56579 5.63919 9.94651
> As 31.25307 7.42312 4.40640
> As 14.86156 3.42587 4.40640
> As 30.51248 0.57138 9.94208
> As 14.12098 4.56863 9.94208
> S 22.77175 0.24544 7.42335
> S 6.38025 4.24269 7.42335
> S 23.51233 7.74906 1.88767
> S 7.12083 3.75181 1.88767
> S 22.41272 6.31548 5.17143
> S 6.02122 2.31823 5.17143
> S 21.67213 1.67902 10.70711
> S 5.28063 5.67627 10.70711
> S 19.75130 0.27959 7.86510
> S 3.35980 4.27684 7.86510
> S 20.49188 7.71491 2.32941
> S 4.10038 3.71766 2.32941
> S 19.39879 6.33792 5.62425
> S 3.00729 2.34067 5.62425
> S 20.13937 1.65658 0.08857
> S 3.74787 5.65383 0.08857
> S 25.96310 0.08881 6.99046
> S 9.57160 4.08606 6.99046
> S 26.70368 7.90569 1.45478
> S 10.31218 3.90844 1.45478
> S 25.56056 6.28376 4.68983
> S 9.16906 2.28651 4.68983
> S 24.81997 1.71074 10.22551
> S 8.42848 5.70799 10.22551
> S 12.08748 6.57702 3.54505
> S 28.47898 2.57977 3.54505
> S 11.34689 1.41748 9.08073
> S 27.73839 5.41473 9.08073
> S 11.74373 0.68898 1.53781
> S 28.13523 4.68623 1.53781
> S 11.00315 7.30552 7.07349
> S 27.39465 3.30827 7.07349
> C 2.50124 7.97352 2.72134
> C 18.89274 3.97627 2.72134
> C 1.76066 0.02098 8.25702
> C 18.15215 4.01823 8.25702
> H 2.98979 0.63970 2.22534
> H 19.38129 4.63695 2.22534
> H 2.24920 7.35480 7.76102
> H 18.64071 3.35755 7.76102
> H 1.85588 0.41427 3.28266
> H 18.24738 4.41152 3.28266
> H 1.11530 7.58023 8.81834
> H 17.50680 3.58298 8.81834
> H 2.05231 7.38359 2.11352
> H 18.44381 3.38634 2.11352
> H 1.31173 0.61091 7.64920
> H 17.70323 4.60816 7.64920
> F 32.09159 6.20228 3.55280
> F 15.70009 2.20503 3.55280
> F 31.35101 1.79222 9.08848
> F 14.95951 5.78947 9.08848
> F 31.99917 0.61481 3.45094
> F 15.60767 4.61206 3.45094
> F 31.25859 7.37969 8.98662
> F 14.86709 3.38244 8.98662
> F 30.39326 0.65482 5.22458
> F 14.00176 4.65207 5.22458
> F 29.65268 7.33968 10.76026
> F 13.26118 3.34243 10.76026
> F 30.47339 6.23106 5.35854
> F 14.08189 2.23381 5.35854
> F 29.73280 1.76344 10.89422
> F 13.34130 5.76069 10.89422
> F 29.96030 7.30601 3.28598
> F 13.56880 3.30876 3.28598
> F 29.21972 0.68849 8.82166
> F 12.82821 4.68574 8.82166
> F -0.26088 7.52461 5.52461
> F 16.13062 3.52736 5.52461
> F -1.00147 0.46989 11.06029
> F 15.39003 4.46714 11.06029
> C 4.77264 7.25965 3.40666
> C 21.16414 3.26240 3.40666
> C 4.03205 0.73485 8.94234
> C 20.42355 4.73210 8.94234
> C 7.12868 7.79932 

[Pw_forum] Wrong k-string? in nscf+lelfield

[Mojtaba Mirseraji]

Dear Users

I perform lelfield=.true. option in PWSCF (only in nscf) for berry
calculations of polarization but unfortunately
" Wrong k-string? "
error is showed.

I do not know how to solve it

Regards

Mojtaba Mirseraji
Ph.D. Candidate
Theoretical Condensed Matter Physics
Arak Univ.
IRAN
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Re: [Pw_forum] error: tcp_peer_recv_connect_ack

[Ludwig , Stephan]

Whoever you are,

you have a problem quite different from mine. Maybe you can open your own 
discussion with a more suitable name for your subject.

When you answer with your question on my question it might happen that no one 
will care about my question because they might think that it is already 
answered.

So please send your question directly to pw-forum.



Thanks and regards

Stephan

-Original message-
From: Mahya Zare 
Sent: Friday 7th August 2015 12:10
To: PWSCF Forum 
Subject: Re: [Pw_forum] error: tcp_peer_recv_connect_ack



Dear Users 
Kindly help me how to make Ceo2 nano sheet. I used the lattice parameters 
a=5.411A, C=15.0A, space group fm3m (225) 
and atomic positions Ce 0 0 0, and O 1/4 1/4 1/4,O 3/4 3/4 3/4 which are not 
looks ok. Please help me for makes pwscf

Whether the position of atoms in the bulk of nano-sheet position of atoms in 
space is different or just by changing the working point in the Brillouin space 
to aim Rsyd.fayly I send you a sample of cerium oxide file is relaxing the 
nano-sheets is it limited to questions can get a full mesh? by choosing one of 
vector network as much as 15 angstroms

On Fri, Aug 7, 2015 at 1:34 PM, Ludwig, Stephan 
 > wrote:
 

Hello,

I'm using Quantum-Espresso on a cluster. With normconserving pseudopotentials. 
I don't have any problems.

With ultrasoft pseudos I also receive a result for ecutwfc=60 ecutrho=240 (I 
did it just for test purpuses).

When I enlarge these parameters to more sensible values (ecutwfc=80, 
ecutrho=800) I receive the error message



[uc1n516:53049] [[53309,1],0] tcp_peer_recv_connect_ack: received different 
version from [[0,62],469762048]: auth/none instead of 1.8.7
I have no idea what that means. Can anybody please help me?



The calculation is interrupted whithin the first scf-step.

Here is my input:




 title = 'etot_vs_ecutwfc' ,
 calculation = 'scf' ,
 wf_collect = .FALSE.,
 restart_mode = 'from_scratch',
 max_seconds = 3.D+5,
 outdir = './' ,
 wfcdir = './' ,
 pseudo_dir = '/home/st/st_st/st_phy72394/pseudo/' ,
 prefix = 'MeDH-TTPetot_vs_ecutwfc' ,
 /
 
 ibrav = -12,
 A = 32.783 ,
 B = 7.995 ,
 C = 11.170 ,
 cosAB = 0 ,
 cosAC = -0.132602381688 ,
 cosBC = 0 ,
 nat = 236,
 ntyp = 5,
 ecutwfc = 80,
 ecutrho = 800,
 occupations = 'smearing' ,
 degauss = 0.02 ,
 smearing = 'gaussian' ,
 exxdiv_treatment = 'gygi-baldereschi' ,
 /
 
 conv_thr = 1.0D-8
 /
ATOMIC_SPECIES
 H 1.00790 H.pz-rrkjus_psl.0.1.UPF 
 C 12.01100 C.pz-n-rrkjus_psl.0.1.UPF 
 F 18.98800 F.pz-n-rrkjus_psl.0.1.UPF 
 S 32.06500 S.pz-n-rrkjus_psl.0.1.UPF 
 As 74.92200 As.pz-n-rrkjus_psl.0.2.UPF 
ATOMIC_POSITIONS angstroms 
 S 5.52835 0.29521 2.16999
 S 21.91985 4.29246 2.16999
 S 4.78777 7.69929 7.70567
 S 21.17927 3.70204 7.70567
 S 8.91117 6.37745 3.91040
 S 25.30267 2.38020 3.91040
 S 8.17058 1.61705 9.44608
 S 24.56208 5.61430 9.44608
 S 8.53628 0.30838 1.68728
 S 24.92778 4.30563 1.68728
 S 7.79569 7.68612 7.22296
 S 24.18719 3.68887 7.22296
 S 5.91488 6.35256 4.41083
 S 22.30638 2.35531 4.41083
 S 5.17429 1.64194 9.94651
 S 21.56579 5.63919 9.94651
As 31.25307 7.42312 4.40640
As 14.86156 3.42587 4.40640
As 30.51248 0.57138 9.94208
As 14.12098 4.56863 9.94208
 S 22.77175 0.24544 7.42335
 S 6.38025 4.24269 7.42335
 S 23.51233 7.74906 1.88767
 S 7.12083 3.75181 1.88767
 S 22.41272 6.31548 5.17143
 S 6.02122 2.31823 5.17143
 S 21.67213 1.67902 10.70711
 S 5.28063 5.67627 10.70711
 S 19.75130 0.27959 7.86510
 S 3.35980 4.27684 7.86510
 S 20.49188 7.71491 2.32941
 S 4.10038 3.71766 2.32941
 S 19.39879 6.33792 5.62425
 S 3.00729 2.34067 5.62425
 S 20.13937 1.65658 0.08857
 S 3.74787 5.65383 0.08857
 S 25.96310 0.08881 6.99046
 S 9.57160 4.08606 6.99046
 S 26.70368 7.90569 1.45478
 S 10.31218 3.90844 1.45478
 S 25.56056 6.28376 4.68983
 S 9.16906 2.28651 4.68983
 S 24.81997 1.71074 10.22551
 S 8.42848 5.70799 10.22551
 S 12.08748 6.57702 3.54505
 S 28.47898 2.57977 3.54505
 S 11.34689 1.41748 9.08073
 S 27.73839 5.41473 9.08073
 S 11.74373 0.68898 1.53781
 S 28.13523 4.68623 1.53781
 S 11.00315 7.30552 7.07349
 S 27.39465 3.30827 7.07349
 C 2.50124 7.97352 2.72134
 C 18.89274 3.97627 2.72134
 C 1.76066 0.02098 8.25702
 C 18.15215 4.01823 8.25702
 H 2.98979 0.63970 2.22534
 H 19.38129 4.63695 2.22534
 H 2.24920 7.35480 7.76102
 H 18.64071 3.35755 7.76102
 H 1.85588 0.41427 3.28266
 H 18.24738 4.41152 3.28266
 H 1.11530 7.58023 8.81834
 H 17.50680 3.58298 8.81834
 H 2.05231 7.38359 2.11352
 H 18.44381 3.38634 2.11352
 H 1.31173 0.61091 7.64920
 H 17.70323 4.60816 7.64920
 F 32.09159 6.20228 3.55280
 F 15.70009 2.20503 3.55280
 F 31.35101 1.79222 9.08848
 F 14.95951 5.78947 9.08848
 F 31.99917 0.61481 3.45094
 F 15.60767 4.61206 3.45094
 F 31.25859 7.37969 8.98662
 F 14.86709 3.38244 8.98662
 F 30.39326 0.65482 5.22458
 F 14.00176 4.65207 5.22458
 F 29.65268 7.33968 10.76026
 F 13.26118 3.34243 10.76026

Re: [Pw_forum] error: tcp_peer_recv_connect_ack

[Mahya Zare]

Dear Users
Kindly help me how to make Ceo2 nano sheet. I used the lattice
parameters a=5.411A, C=15.0A, space group fm3m (225)
and atomic positions Ce 0 0 0, and O 1/4 1/4 1/4,O 3/4 3/4 3/4 which
are not looks ok. Please help me for makes pwscf

Whether the position of atoms in the bulk of nano-sheet position of atoms in
space is different or just by changing the working point in the Brillouin
space to aim Rsyd.fayly I send you a sample of cerium oxide file is relaxing
the nano-sheets is it limited to questions can get a full mesh? by choosing
one of vector network as much as 15 angstroms

On Fri, Aug 7, 2015 at 1:34 PM, Ludwig, Stephan <
stephan.lud...@pi1.physik.uni-stuttgart.de> wrote:

> Hello,
>
> I'm using Quantum-Espresso on a cluster. With normconserving
> pseudopotentials. I don't have any problems.
>
> With ultrasoft pseudos I also receive a result for ecutwfc=60 ecutrho=240
> (I did it just for test purpuses).
>
> When I enlarge these parameters to more sensible values (ecutwfc=80,
> ecutrho=800) I receive the error message
>
>
> [uc1n516:53049] [[53309,1],0] tcp_peer_recv_connect_ack: received
> different version from [[0,62],469762048]: auth/none instead of 1.8.7
> I have no idea what that means. Can anybody please help me?
>
>
> The calculation is interrupted whithin the first scf-step.
>
> Here is my input:
>
>
> 
> title = 'etot_vs_ecutwfc' ,
> calculation = 'scf' ,
> wf_collect = .FALSE.,
> restart_mode = 'from_scratch',
> max_seconds = 3.D+5,
> outdir = './' ,
> wfcdir = './' ,
> pseudo_dir = '/home/st/st_st/st_phy72394/pseudo/' ,
> prefix = 'MeDH-TTPetot_vs_ecutwfc' ,
> /
> 
> ibrav = -12,
> A = 32.783 ,
> B = 7.995 ,
> C = 11.170 ,
> cosAB = 0 ,
> cosAC = -0.132602381688 ,
> cosBC = 0 ,
> nat = 236,
> ntyp = 5,
> ecutwfc = 80,
> ecutrho = 800,
> occupations = 'smearing' ,
> degauss = 0.02 ,
> smearing = 'gaussian' ,
> exxdiv_treatment = 'gygi-baldereschi' ,
> /
> 
> conv_thr = 1.0D-8
> /
> ATOMIC_SPECIES
> H 1.00790 H.pz-rrkjus_psl.0.1.UPF
> C 12.01100 C.pz-n-rrkjus_psl.0.1.UPF
> F 18.98800 F.pz-n-rrkjus_psl.0.1.UPF
> S 32.06500 S.pz-n-rrkjus_psl.0.1.UPF
> As 74.92200 As.pz-n-rrkjus_psl.0.2.UPF
> ATOMIC_POSITIONS angstroms
> S 5.52835 0.29521 2.16999
> S 21.91985 4.29246 2.16999
> S 4.78777 7.69929 7.70567
> S 21.17927 3.70204 7.70567
> S 8.91117 6.37745 3.91040
> S 25.30267 2.38020 3.91040
> S 8.17058 1.61705 9.44608
> S 24.56208 5.61430 9.44608
> S 8.53628 0.30838 1.68728
> S 24.92778 4.30563 1.68728
> S 7.79569 7.68612 7.22296
> S 24.18719 3.68887 7.22296
> S 5.91488 6.35256 4.41083
> S 22.30638 2.35531 4.41083
> S 5.17429 1.64194 9.94651
> S 21.56579 5.63919 9.94651
> As 31.25307 7.42312 4.40640
> As 14.86156 3.42587 4.40640
> As 30.51248 0.57138 9.94208
> As 14.12098 4.56863 9.94208
> S 22.77175 0.24544 7.42335
> S 6.38025 4.24269 7.42335
> S 23.51233 7.74906 1.88767
> S 7.12083 3.75181 1.88767
> S 22.41272 6.31548 5.17143
> S 6.02122 2.31823 5.17143
> S 21.67213 1.67902 10.70711
> S 5.28063 5.67627 10.70711
> S 19.75130 0.27959 7.86510
> S 3.35980 4.27684 7.86510
> S 20.49188 7.71491 2.32941
> S 4.10038 3.71766 2.32941
> S 19.39879 6.33792 5.62425
> S 3.00729 2.34067 5.62425
> S 20.13937 1.65658 0.08857
> S 3.74787 5.65383 0.08857
> S 25.96310 0.08881 6.99046
> S 9.57160 4.08606 6.99046
> S 26.70368 7.90569 1.45478
> S 10.31218 3.90844 1.45478
> S 25.56056 6.28376 4.68983
> S 9.16906 2.28651 4.68983
> S 24.81997 1.71074 10.22551
> S 8.42848 5.70799 10.22551
> S 12.08748 6.57702 3.54505
> S 28.47898 2.57977 3.54505
> S 11.34689 1.41748 9.08073
> S 27.73839 5.41473 9.08073
> S 11.74373 0.68898 1.53781
> S 28.13523 4.68623 1.53781
> S 11.00315 7.30552 7.07349
> S 27.39465 3.30827 7.07349
> C 2.50124 7.97352 2.72134
> C 18.89274 3.97627 2.72134
> C 1.76066 0.02098 8.25702
> C 18.15215 4.01823 8.25702
> H 2.98979 0.63970 2.22534
> H 19.38129 4.63695 2.22534
> H 2.24920 7.35480 7.76102
> H 18.64071 3.35755 7.76102
> H 1.85588 0.41427 3.28266
> H 18.24738 4.41152 3.28266
> H 1.11530 7.58023 8.81834
> H 17.50680 3.58298 8.81834
> H 2.05231 7.38359 2.11352
> H 18.44381 3.38634 2.11352
> H 1.31173 0.61091 7.64920
> H 17.70323 4.60816 7.64920
> F 32.09159 6.20228 3.55280
> F 15.70009 2.20503 3.55280
> F 31.35101 1.79222 9.08848
> F 14.95951 5.78947 9.08848
> F 31.99917 0.61481 3.45094
> F 15.60767 4.61206 3.45094
> F 31.25859 7.37969 8.98662
> F 14.86709 3.38244 8.98662
> F 30.39326 0.65482 5.22458
> F 14.00176 4.65207 5.22458
> F 29.65268 7.33968 10.76026
> F 13.26118 3.34243 10.76026
> F 30.47339 6.23106 5.35854
> F 14.08189 2.23381 5.35854
> F 29.73280 1.76344 10.89422
> F 13.34130 5.76069 10.89422
> F 29.96030 7.30601 3.28598
> F 13.56880 3.30876 3.28598
> F 29.21972 0.68849 8.82166
> F 12.82821 4.68574 8.82166
> F -0.26088 7.52461 5.52461
> F 16.13062 3.52736 5.52461
> F -1.00147 0.46989 11.06029
> F 15.39003 4.46714 11.06029
> C 4.77264 7.25965 3.40666
> C 21.16414 3.26240 3.40666
> C 4.03205 0.73485 8.94234
> C 20.42355 4.73210 8.94234
> C 7.12868 7.79932 2.56191
> C 23.52018 

[Pw_forum] error: tcp_peer_recv_connect_ack

[Ludwig , Stephan]

Hello,

I'm using Quantum-Espresso on a cluster. With normconserving pseudopotentials. 
I don't have any problems.

With ultrasoft pseudos I also receive a result for ecutwfc=60 ecutrho=240 (I 
did it just for test purpuses).

When I enlarge these parameters to more sensible values (ecutwfc=80, 
ecutrho=800) I receive the error message



[uc1n516:53049] [[53309,1],0] tcp_peer_recv_connect_ack: received different 
version from [[0,62],469762048]: auth/none instead of 1.8.7
I have no idea what that means. Can anybody please help me?



The calculation is interrupted whithin the first scf-step.

Here is my input:




 title = 'etot_vs_ecutwfc' ,
 calculation = 'scf' ,
 wf_collect = .FALSE.,
 restart_mode = 'from_scratch',
 max_seconds = 3.D+5,
 outdir = './' ,
 wfcdir = './' ,
 pseudo_dir = '/home/st/st_st/st_phy72394/pseudo/' ,
 prefix = 'MeDH-TTPetot_vs_ecutwfc' ,
 /
 
 ibrav = -12,
 A = 32.783 ,
 B = 7.995 ,
 C = 11.170 ,
 cosAB = 0 ,
 cosAC = -0.132602381688 ,
 cosBC = 0 ,
 nat = 236,
 ntyp = 5,
 ecutwfc = 80,
 ecutrho = 800,
 occupations = 'smearing' ,
 degauss = 0.02 ,
 smearing = 'gaussian' ,
 exxdiv_treatment = 'gygi-baldereschi' ,
 /
 
 conv_thr = 1.0D-8
 /
ATOMIC_SPECIES
 H 1.00790 H.pz-rrkjus_psl.0.1.UPF 
 C 12.01100 C.pz-n-rrkjus_psl.0.1.UPF 
 F 18.98800 F.pz-n-rrkjus_psl.0.1.UPF 
 S 32.06500 S.pz-n-rrkjus_psl.0.1.UPF 
 As 74.92200 As.pz-n-rrkjus_psl.0.2.UPF 
ATOMIC_POSITIONS angstroms 
 S 5.52835 0.29521 2.16999
 S 21.91985 4.29246 2.16999
 S 4.78777 7.69929 7.70567
 S 21.17927 3.70204 7.70567
 S 8.91117 6.37745 3.91040
 S 25.30267 2.38020 3.91040
 S 8.17058 1.61705 9.44608
 S 24.56208 5.61430 9.44608
 S 8.53628 0.30838 1.68728
 S 24.92778 4.30563 1.68728
 S 7.79569 7.68612 7.22296
 S 24.18719 3.68887 7.22296
 S 5.91488 6.35256 4.41083
 S 22.30638 2.35531 4.41083
 S 5.17429 1.64194 9.94651
 S 21.56579 5.63919 9.94651
As 31.25307 7.42312 4.40640
As 14.86156 3.42587 4.40640
As 30.51248 0.57138 9.94208
As 14.12098 4.56863 9.94208
 S 22.77175 0.24544 7.42335
 S 6.38025 4.24269 7.42335
 S 23.51233 7.74906 1.88767
 S 7.12083 3.75181 1.88767
 S 22.41272 6.31548 5.17143
 S 6.02122 2.31823 5.17143
 S 21.67213 1.67902 10.70711
 S 5.28063 5.67627 10.70711
 S 19.75130 0.27959 7.86510
 S 3.35980 4.27684 7.86510
 S 20.49188 7.71491 2.32941
 S 4.10038 3.71766 2.32941
 S 19.39879 6.33792 5.62425
 S 3.00729 2.34067 5.62425
 S 20.13937 1.65658 0.08857
 S 3.74787 5.65383 0.08857
 S 25.96310 0.08881 6.99046
 S 9.57160 4.08606 6.99046
 S 26.70368 7.90569 1.45478
 S 10.31218 3.90844 1.45478
 S 25.56056 6.28376 4.68983
 S 9.16906 2.28651 4.68983
 S 24.81997 1.71074 10.22551
 S 8.42848 5.70799 10.22551
 S 12.08748 6.57702 3.54505
 S 28.47898 2.57977 3.54505
 S 11.34689 1.41748 9.08073
 S 27.73839 5.41473 9.08073
 S 11.74373 0.68898 1.53781
 S 28.13523 4.68623 1.53781
 S 11.00315 7.30552 7.07349
 S 27.39465 3.30827 7.07349
 C 2.50124 7.97352 2.72134
 C 18.89274 3.97627 2.72134
 C 1.76066 0.02098 8.25702
 C 18.15215 4.01823 8.25702
 H 2.98979 0.63970 2.22534
 H 19.38129 4.63695 2.22534
 H 2.24920 7.35480 7.76102
 H 18.64071 3.35755 7.76102
 H 1.85588 0.41427 3.28266
 H 18.24738 4.41152 3.28266
 H 1.11530 7.58023 8.81834
 H 17.50680 3.58298 8.81834
 H 2.05231 7.38359 2.11352
 H 18.44381 3.38634 2.11352
 H 1.31173 0.61091 7.64920
 H 17.70323 4.60816 7.64920
 F 32.09159 6.20228 3.55280
 F 15.70009 2.20503 3.55280
 F 31.35101 1.79222 9.08848
 F 14.95951 5.78947 9.08848
 F 31.99917 0.61481 3.45094
 F 15.60767 4.61206 3.45094
 F 31.25859 7.37969 8.98662
 F 14.86709 3.38244 8.98662
 F 30.39326 0.65482 5.22458
 F 14.00176 4.65207 5.22458
 F 29.65268 7.33968 10.76026
 F 13.26118 3.34243 10.76026
 F 30.47339 6.23106 5.35854
 F 14.08189 2.23381 5.35854
 F 29.73280 1.76344 10.89422
 F 13.34130 5.76069 10.89422
 F 29.96030 7.30601 3.28598
 F 13.56880 3.30876 3.28598
 F 29.21972 0.68849 8.82166
 F 12.82821 4.68574 8.82166
 F -0.26088 7.52461 5.52461
 F 16.13062 3.52736 5.52461
 F -1.00147 0.46989 11.06029
 F 15.39003 4.46714 11.06029
 C 4.77264 7.25965 3.40666
 C 21.16414 3.26240 3.40666
 C 4.03205 0.73485 8.94234
 C 20.42355 4.73210 8.94234
 C 7.12868 7.79932 2.56191
 C 23.52018 3.80207 2.56191
 C 6.38809 0.19518 8.09759
 C 22.77959 4.19243 8.09759
 C 24.86295 7.22306 5.97079
 C 8.47145 3.22581 5.97079
 C 25.60353 0.77144 0.43510
 C 9.21203 4.76869 0.43510
 C 18.61690 7.45190 6.77235
 C 2.22540 3.45465 6.77235
 C 19.35749 0.54260 1.23667
 C 2.96599 4.53985 1.23667
 C 11.00638 7.55584 2.60731
 C 27.39788 3.55859 2.60731
 C 10.26580 0.43866 8.14299
 C 26.65730 4.43591 8.14299
 C 9.65436 7.44215 2.72245
 C 26.04587 3.44490 2.72245
 C 8.91378 0.55235 8.25813
 C 25.30528 4.54960 8.25813
 C 16.66566 0.56358 7.82192
 C 0.27416 4.56083 7.82192
 C 17.40624 7.43092 2.28624
 C 1.01474 3.43367 2.28624
 H 17.33387 0.90270 8.42088
 H 0.94237 4.89995 8.42088
 H 18.07446 7.09180 2.88520
 H 1.68295 3.09455 2.88520
 H 15.99844 0.08734 8.32234
 H -0.39307 4.08459 8.32234
 H 16.73902 7.90716 2.78666
 H 0.34752 3.90991 2.78666
 H 16.25380 1.29452