Re: [QE-users] users Digest, Vol 147, Issue 13
ges and other QE
> related learning materials.
>
> I am currently studying NV centers in bulk diamond, and I have a question
> regarding a single NV0 (charge neutral) center I have made in a 3x3x3
> (216)
> atom supercell of bulk diamond. In this system, we have an odd number of
> electrons, leaving a single lone electron (spin-up in this case).
> Therefore, I expect that my total magnetization should be 1.0 Bohr
> mag/cell, and I see this consistently in my QE outputs. I am comfortable
> in
> thinking that my system is ferromagnetic, based on my deductions from
> reading the literature. However, I have some discrepancy when it comes to
> the absolute magnetization, and it is here where my question lies.
>
> When I fix the total magnetization to be = 1.0 Bohr mag/cell, and use a
> fixed occupations scheme, the absolute magnetization for some reason
> converges to a value of 2.11 Bohr mag/cell. I find this to be strange,
> since it should be around the value of the total magnetization, which is 1
> .0 Bohr mag/cell. What this tells me is that for some reason, perhaps I am
> converging to some anti-ferromagnetic solution. Then again, I don't know
> if
> this is even possible given that I am using fixed occupations.
>
> Next, when I use occupations = "smearing", ("cold") and set only a guess
> starting magnetization (do not fix total magnetization), I find that I
> actually get a value for BOTH the total and absolute magnetization to be
> around 1.0 Bohr mag/cell, which is more or less what I expect to see,
> given
> that I believe that my system is rightfully a simple ferromagnetic system.
>
> So my question is, what the heck is going on in the case of fixed
> occupations? why am I converging to solution in which the total
> magnetization is 1.0 Bohr mag/cell, and the absolute magnetization is 2.11
> Bohr mag/cell? Is there any apparent misunderstanding I may be having in
> my
> analysis? I seek your expertise in this regard.
>
> I have attached my PWscf input and output files. The output file that was
> used with smearing is labeled "x0.scf_smear.out", and the output file in
> which fixed occupations were used along with setting tot_magnetization is
> labeled "x0.scf_fixed.out". The input file is labeled "x0.scf.in". To run
> the calculations with the fixed occupations, I just comment out the
> smearing part and uncomment the tot_magnetization line.
>
> Thank you for your time in reading my email. I look forward to any
> suggestions.
>
> Best,
> Brendan A. Smith
> Ph.D candidate at the State University of New York at Buffalo
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> Message: 7
> Date: Sun, 13 Oct 2019 10:42:19 +0330
> From: Mohammad Moaddeli
> To: Quantum ESPRESSO users Forum
> Subject: Re: [QE-users] Fwd: a weird problem to run pw.x in QE6.4.1
> Message-ID:
>
> Content-Type: text/plain; charset="utf-8"
>
> Dear Hongwei,
>
> If you are compiling QE with intel parallel studio, you can also use:
> MPIF90=mpiifort and do not use openmpi.
>
> In my opinion, the problem you mentioned is because of the therm "nstep =
> 0" in the input file,
>
>
> Best,
>
> Mohammad
> Shiraz University
>
> On Sat, Oct 12, 2019 at 11:29 PM ??? wrote:
>
>> Dear quantum-espresso developers and users?
>>
>> I encounter a weird problem to run QE6.4.1 recently.
>> I compile it with intel parallel studio 2017 and openmpi3.10.
>> I could install QE6.4.1 without any problems, but it crashes
>> immediately when I start parallel computing
[QE-users] Some issues with QE 6.4.1
Dear developers I faced two issues with QE.6.4.1 and I am not sure whether this is a result of a bug or installation issue. I am using a remote computer for my calculations. The cases are follows. (Note: I tried both the cases with QE 6.1 and then it runs and completed. So this problem is only with QE6.4.1) 1) I tried to calculate second order force constant with QE 6.4.1. The calculation is for a ferromagnetic system with SOC. It completed scf.out and ph.in is not running prefix = 'case', outdir = '/project/FM-SOC/esp/tmp', ldisp = .true., fildrho = 'fildrho', fildvscf = 'fildvscf', recover=.true. nq1 = 2 , nq2 = 2 , nq3 = 2 / Error: %% task # 0 from phq_readin : error # 1 reading inputph namelist %% 2) Second problem:, the phonon with the following input (this is for epw code) crashed at different different stages of the calculation (1st calculation crashed after case.dyn4, 2nd time it crashed at case.dyn8 etc and one case completed. I am not sure why this happens. The inputs and error are copied below. -- prefix = 'case', verbosity='high' fildyn = 'case.dyn', ldisp= .true. fildvscf = 'dvscf' tr2_ph=10e-7, alpha_mix=0.3, fildrho = 'fildrho', nq1 = 6, nq2 = 6, nq3 = 6, / Error in the slurm output: PWscf started at: Sat Oct 5 19:01:08 PDT 2019 Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Program finished with exit code 0 at: Sat Oct 5 19:02:55 PDT 2019 Can you please let me know possible reasons for this. I appreciate your support in advance. Thank you Jayangani ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] qi in turbo_eels
Dear Masume,
In example 14 you have:
q1 = 0.621,
q2 = 0.000,
q3 = 0.000
This means that the transferred momentum is q = 2*pi/a0 (0.621, 0.000, 0.000).
Since a0 = 7.60 (Bohr), then: q = (0.51, 0, 0) in units of Bohr^{-1}.
HTH
Iurii
--
Dr. Iurii Timrov
Postdoctoral Researcher
STI - IMX - THEOS and NCCR - MARVEL
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
From: users on behalf of Masum
Alihosseini
Sent: Friday, October 11, 2019 11:34:00 PM
To: users@lists.quantum-espresso.org
Subject: [QE-users] qi in turbo_eels
Hi
I am confusing about choosing qi in turbo_eels. As I read the input manual, qi
means 2pi/a0 but in the examples (14 to 18) qi has different value that I cant
understand how to write it.
What should I do?
Best regards
Masume Alihosseini
University of Zanjan
___
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Re: [QE-users] low band gap for heavy element containing compound
Hi, Maxim Try to use a hybrid functional by means of input_dft parameter. See test-suite directory. 13.10.2019, 20:00, "Maxim Arsentev" : > Dear Quantum ESPRESSO users and developers, > > When running this input I have band gap ~3.9 eV, which is much lower than > experimental one (5.9 eV): > > Thank you > > Maxim Arsent'ev, Ph.D. (Chemistry) > Laboratory of research of nanostructures > Institute of Silicate Chemistry of RAS > > > prefix='TiS3', > calculation = 'scf', > restart_mode = 'from_scratch' > outdir = '/home/mxm2/Documents/internal_and_full_opt/temp' > pseudo_dir = '/home/mxm2/Documents/internal_and_full_opt/temp' > !forc_conv_thr = 1.0d-3 , > !forc_conv_thr = 1.0d-2 , > nstep = 99, > etot_conv_thr = 1.0d-4 , > !etot_conv_thr = 2.0d-10 , > / > > ibrav= 0, nat= 160, ntyp= 4, > celldm(1)=1.889726, > ecutwfc = 39.0, ecutrho = 300, > occupations ='smearing', smearing ='gaussian', > degauss=0.02, > !input_dft = 'vdW-DF', > / > > conv_thr = 1e-6, > mixing_beta=0.3, > electron_maxstep=500 > / > ATOMIC_SPECIES > Ba 137.3270 Ba.pbe-spn-rrkjus_psl.0.2.3.UPF > Sr 87.6200 Sr.pbe-spn-rrkjus_psl.0.2.3.UPF > O 15.9994 O.pbe-n-rrkjus_psl.0.1.UPF > B 10.8110 B.pbe-n-rrkjus_psl.0.1.UPF > ATOMIC_POSITIONS crystal > Ba 0.96442 0.12285 0.09637 > Ba 0.03558 0.87715 0.90363 > Ba 0.03558 0.12285 0.40363 > Ba 0.96442 0.87715 0.59637 > Ba 0.46442 0.62285 0.09637 > Ba 0.53558 0.37715 0.90363 > Ba 0.53558 0.62285 0.40363 > Ba 0.46442 0.37715 0.59637 > Ba 0.14455 0.43477 0.09688 > Ba 0.85545 0.56523 0.90312 > Ba 0.85545 0.43477 0.40312 > Ba 0.14455 0.56523 0.59688 > Ba 0.64455 0.93477 0.09688 > Ba 0.35545 0.06523 0.90312 > Ba 0.35545 0.93477 0.40312 > Ba 0.64455 0.06523 0.59688 > Sr 0.78050 0.41758 0.10942 > Sr 0.21950 0.58242 0.89058 > Sr 0.21950 0.41758 0.39058 > Sr 0.78050 0.58242 0.60942 > Sr 0.28050 0.91758 0.10942 > Sr 0.71950 0.08242 0.89058 > Sr 0.71950 0.91758 0.39058 > Sr 0.28050 0.08242 0.60942 > Sr 0.05300 0.24642 0.89077 > Sr 0.94700 0.75358 0.10923 > Sr 0.94700 0.24642 0.60923 > Sr 0.05300 0.75358 0.39077 > Sr 0.55300 0.74642 0.89077 > Sr 0.44700 0.25358 0.10923 > Sr 0.44700 0.74642 0.60923 > Sr 0.55300 0.25358 0.39077 > Sr 0.74320 0.18509 0.24903 > Sr 0.25680 0.81491 0.75097 > Sr 0.25680 0.18509 0.25097 > Sr 0.74320 0.81491 0.74903 > Sr 0.24320 0.68509 0.24903 > Sr 0.75680 0.31491 0.75097 > Sr 0.75680 0.68509 0.25097 > Sr 0.24320 0.31491 0.74903 > O 0.93040 0.36520 1.02460 > O 0.06960 0.63480 -0.02460 > O 0.06960 0.36520 0.47540 > O 0.93040 0.63480 0.52460 > O 0.43040 0.86520 1.02460 > O 0.56960 0.13480 -0.02460 > O 0.56960 0.86520 0.47540 > O 0.43040 0.13480 0.52460 > O 0.86910 0.21750 0.92440 > O 0.13090 0.78250 0.07560 > O 0.13090 0.21750 0.57560 > O 0.86910 0.78250 0.42440 > O 0.36910 0.71750 0.92440 > O 0.63090 0.28250 0.07560 > O 0.63090 0.71750 0.57560 > O 0.36910 0.28250 0.42440 > O 0.87260 0.93520 1.01430 > O 0.12740 0.06480 -0.01430 > O 0.12740 0.93520 0.48570 > O 0.87260 0.06480 0.51430 > O 0.37260 0.43520 1.01430 > O 0.62740 0.56480 -0.01430 > O 0.62740 0.43520 0.48570 > O 0.37260 0.56480 0.51430 > O 0.84550 0.77670 0.92650 > O 0.15450 0.22330 0.07350 > O 0.15450
Re: [QE-users] Fwd: a weird problem to run pw.x in QE6.4.1
On Sun, Oct 13, 2019 at 9:13 AM Mohammad Moaddeli < mohammad.moadd...@gmail.com> wrote: In my opinion, the problem you mentioned is because of the term "nstep = 0" > in the input file, > exactly so. Paolo > > > Best, > > Mohammad > Shiraz University > > On Sat, Oct 12, 2019 at 11:29 PM 王宏伟 wrote: > >> Dear quantum-espresso developers and users， >> >> I encounter a weird problem to run QE6.4.1 recently. >> I compile it with intel parallel studio 2017 and openmpi3.10. >> I could install QE6.4.1 without any problems, but it crashes >> immediately when I start parallel computing with pw.x. >> The pw.x module does not perform electronic iteration, and >> only reports error message " Primary job terminated normally, but 1 >> process returned a non-zero exit code. Per user-direction, the job has been >> aborted." >> I have tried to adjust math libraries and compilers many times, but the >> same >> problem fails to be solved. The attachments are my input and output files >> as >> well as the make.inc file. I really appreciate it if you could help me >> solve this >> problem. >> >> Best Regards >> >> Hongwei >> >> Postdoctoral fellow >> Department of Electrical & Computer Engineering, >> University of Minnesota, Keller Hall, Minneapolis, MN 55455, USA >> >> >> >> >> >> >> >> >> ___ >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) >> users mailing list users@lists.quantum-espresso.org >> https://lists.quantum-espresso.org/mailman/listinfo/users > > ___ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] Fwd: a weird problem to run pw.x in QE6.4.1
Dear Hongwei, If you are compiling QE with intel parallel studio, you can also use: MPIF90=mpiifort and do not use openmpi. In my opinion, the problem you mentioned is because of the therm "nstep = 0" in the input file, Best, Mohammad Shiraz University On Sat, Oct 12, 2019 at 11:29 PM 王宏伟 wrote: > Dear quantum-espresso developers and users， > > I encounter a weird problem to run QE6.4.1 recently. > I compile it with intel parallel studio 2017 and openmpi3.10. > I could install QE6.4.1 without any problems, but it crashes > immediately when I start parallel computing with pw.x. > The pw.x module does not perform electronic iteration, and > only reports error message " Primary job terminated normally, but 1 > process returned a non-zero exit code. Per user-direction, the job has been > aborted." > I have tried to adjust math libraries and compilers many times, but the > same > problem fails to be solved. The attachments are my input and output files > as > well as the make.inc file. I really appreciate it if you could help me > solve this > problem. > > Best Regards > > Hongwei > > Postdoctoral fellow > Department of Electrical & Computer Engineering, > University of Minnesota, Keller Hall, Minneapolis, MN 55455, USA > > > > > > > > > ___ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
