[Pw_forum] (no subject)

[naseem]

Hi

I want to extract the wavefunctions using pw.x -pw2casino. I use PBE+SOC as
implemented in PWSCF v.5.4.0 and also PWSCF v.6.1 code to collect the
wavefunctions.
However I get the error message after the convergence using both versions.

!total energy  =-483.74343066 Ry
 Harris-Foulkes estimate   =-483.74343068 Ry
 estimated scf accuracy<   0.0015 Ry

 total all-electron energy = -9683.110071 Ry

 The total energy is the sum of the following terms:

 one-electron contribution =-996.39203589 Ry
 hartree contribution  = 501.72766193 Ry
 xc contribution   = -42.70749299 Ry
 ewald contribution= 347.74778137 Ry
 one-center paw contrib.   =-294.11934395 Ry
 smearing contrib. (-TS)   =  -0.0113 Ry

 convergence has been achieved in   8 iterations

 %%
 Error in routine pw2casino (2):
 noncollinear/spinorbit magnetism not (yet) implemented
 %%

 stopping ...

  Can somebody help me

Thanks

Naseem Ud Din
Graduate Candidate
University of Central Florida
Orlando USA
Cell # +1-407-683-3016
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Re: [Pw_forum] Operating system error: Cannot allocate memory

[Lorenzo Paulatto]

Dear Uttam,
with the higher cutoff your computer runs out of memory.

kind regards

On 4 August 2017 at 11:21, Uttam Paliwal  wrote:

> hi when i run 2*2*2 supercell coantining 64 atom with Ecut=30 ryd
> Ecutrho=240.0 then it run smoothly but when i take Ecut=40 ryd
> Ecutrho=320.0then get following message and program terminated.
>
> Operating system error: Cannot allocate memory
> Allocation would exceed memory limit
>
> 
> *
> Error termination. Backtrace:
>
> Program received signal SIGBUS: Access to an undefined portion of a memory
> object.
>
> Backtrace for this error:
>
> Program received signal SIGSEGV: Segmentation fault - invalid memory
> reference.
>
> Backtrace for this error:
> 
> *
>
>
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-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
phone: +33 (0)1 442 79822 / skype: paulatz
www:   http://www-int.impmc.upmc.fr/~paulatto/
mail:  23-24/421 Boîte courrier 115, 4 place Jussieu 75252 Paris CX 05
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Re: [Pw_forum] phonon accuracy and ecutrho for ultrasoft pseudopotential

[balabi]

Dear nicola,    Thank you so much for explanation!    I continue investigation on Carbon. This time, I choose graphene.    According SSSP's data on converge pattern of Carbon here : http://materialscloud.org/sssp/results/C_conv_patt.png . I think we can conclude that at least for phonon calculation, GBRV is better than 031PAW, and 031PAW is better than 100PAW. And I check the input structure of SSSP, the converge pattern is based on graphite which is close to graphene.    So I did calculation, I choose 4 pseudopotentials    1. C.pz-n-kjpaw_psl.1.0.0.UPF  which is not PBE    2. C.pbe-n-kjpaw_psl.0.1.UPF   from pslibrary 0.3.1    3. C.pbe-n-kjpaw_psl.1.0.0.UPF  from pslibrary 1.0.0    4. c_pbe_v1.2.uspp.F.UPF   from GBRV    I done calculation under same condition:    1. scf : kmesh=8,8,1, conv_thr = 1.0d-10    2. phonon : qmesh = 4,4,1, tr2_ph=1.d-14    first case: ecut=40, ecutrho=361    different sum rule    1. sum rule =simple   https://pasteboard.co/GE5roha.png     2. sum rule =crystal   https://pasteboard.co/GE5rBCd.png     observations:    1. only pz lda potential got TA mode right. The others failed with negative frequency no matter what sum rule    2. 100paw get worse when sum rule is crystal    second case: ecut=50, ecutrho=500    different sum rule    1. sum rule = simple   https://pasteboard.co/GE4OvmB.png    2. sum rule = crystal   https://pasteboard.co/GE4OSFKa.png    observations:    1. for sum rule = simple, only pz lda got TA mode right    2. for sum rule = crystal, surprisingly, 100paw also got TA mode right this time        So, several questions    1. According to SSSP result, at ecut=40, dual=8, phonon dispersion is already quite converged GBRV and 031paw. But even set ecut=50, they doesn't get TA mode right. However, 100PAW got TA mode right at ecut=50. But, SSSP pick GBRV as best pseudopotential. This confused me. I seems that what is best for one structure is not generally best for other structure, and in this case, the best pseudopotential always give negative frequency. Is it because that graphene is too special? Or more generally is two dimensional material special case and not suited for SSSP result?    2. For ecut=40, crystal sum rule make 100paw worse, however for ecut=50, crystal sum rule make 100paw right. I remember I saw somewhere in the forum that crystal sum rule should be generally better than simple. However, in this case, crystal sum rule is sometimes good, sometimes bad. This makes choosing sum rule some kind of arbitrary. Can we think crystal rule is better than simple rule when crystal generates more negative frequncy? Can we choose sum rule just because it removes all negative freq and makes thing better looking?     3. For graphene, LDA always gives correct TA mode, while PBE is quite uncontrollable even at large ecut if we didn't choose the "right" pseudopotential. But I also see sayings that PBE is better for interface because it contains gradient. So I am wondering do we really need to stick with PBE when study two dimensional material? What do we loss if we use LDA, does it affect for example accuracy of electron-phonon coupling calculation?---finally this is scf file I used for calculationprefix='graphene',calculation='scf',restart_mode='from_scratch',wf_collect=.true.,verbosity='high',tstress=.true.,tprnfor=.true.,outdir='/qe_tmpdir',pseudo_dir='/pseudo',/	ibrav = 4,celldm(1)=4.6509939378d0, celldm(3)=8.1261173411d0,nat = 2,ntyp = 1,	ecutwfc = 40,ecutrho = 361,/	conv_thr = 1.0d-10, /ATOMIC_SPECIESC 12.011 C.pbe-n-kjpaw_psl.1.0.0.UPFATOMIC_POSITIONS {crystal}   C   0.00d0   0.00d0   0.00d0   C   0.33d0   0.67d0   0.00d0K_POINTS automatic 8 8 1 1 1 1--best regards                




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[Pw_forum] different energy with two different processor

[VineetKumar Pandey]

hello QE users
I am using QE-6.1 to do the hybrid functional calculation with gaupbe
functional. I performed SCF calculation for attached input file on 1
processor and 56 processor and I am getting different energy. can anybody
help me to get out of it?  I am giving my input file here . thanks in
advance






Vineet Kumar Pandey
IISER PUNE, INDIA
PINCODE-411008

Phone: +91 8853094275


ml-pbi2-scf-ecutfock-160-q1X1X1.in
Description: Binary data
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[Pw_forum] Operating system error: Cannot allocate memory

[Uttam Paliwal]

hi when i run 2*2*2 supercell coantining 64 atom with Ecut=30 ryd
Ecutrho=240.0 then it run smoothly but when i take Ecut=40 ryd
Ecutrho=320.0then
get following message and program terminated.

Operating system error: Cannot allocate memory
Allocation would exceed memory limit

*
Error termination. Backtrace:

Program received signal SIGBUS: Access to an undefined portion of a memory
object.

Backtrace for this error:

Program received signal SIGSEGV: Segmentation fault - invalid memory
reference.

Backtrace for this error:
*
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[Pw_forum] Total & absolute magnetization in 2-atom unit cell and corresponding supercell

[Raji Abdulrafiu]

Dear Colleagues,

Kindly help me to clarify the following: I was dealing with a system which
in its ground pristine state should have a magnetic moment of zero. When  I
performed both scf and relax  calculations of a simple 2-atom unit cell of
the system, the total/absolute magnetic moments was indeed zero. However,
on performing supercell scf/relax calculations (consisting of 128 atoms)
for the same system, with the same pseudopotentials, while keeping all the
calculation parameters used for 2-atom unit cell constant for the supercell
(except for the k-points), the total (absolute) magnetization) are now
~10.49 (12.94) Bohr mag/cell. I had thought the magnetization should be
zero, as obtained for the 2-atom cell. Could you please help to clarify
this, perhaps, I am missing something?

Thank you very much for your kind attention.

AT Raji.

-- 

-



*Abdulrafiu Tunde RAJISchool of Interdisciplinary Research and Graduate
Studies (SIRCGS), University of South Africa (UNISA),*

*Mucklenuek,*





*Pretoria 0003,South Africa.Tel: +27-12-429-4201*
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