[QE-users] error of band-structure calculations with tpiba_c
Jibiao Li
jibiaoli at foxmail.com
Mon Sep 12 08:51:09 CEST 2022
Dear All,
I used the right form below for kpoint generation in nscf calculations, but it gave me an error in routine cdiaghg. Can any one tell me how to remove this error?
K_POINTS tpiba_c
3
0.0 0.0 0.0 1
0.5 0.0 0.0 20
0.0 0.5 0.0 20
... ...
Starting wfcs are 224 randomized atomic wfcs
Checking if some PAW data can be deallocated...
Band Structure Calculation
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine cdiaghg (793):
S matrix not positive definite
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
Jibiao Li
>It looks like there is something wrong with your planewaves grid:> G-vector sticks info > -------------------- > sticks: dense smooth PW G-vecs: dense smooth PW > Sum 4197 0 0 925237 0 0 >>>Which may be caused, or linked to, the fact that your k-points coordinates are NaN> k( 1) = ( NaN NaN NaN), wk = 0.5000000 > k( 2) = ( NaN NaN NaN), wk = 0.5000000 >> >I see you are using "tpiba_c" but you did not specify the weight of the kpoint, which mean >you generated a grid of zero points. Please fix your input:
>tpiba_c : > Used for band-structure contour plots. > k-points are in units of 2/pi/a./ nks must be 3. > 3 k-points k_0, k_1, and k_2 specify a rectangle > in reciprocal space of vertices k_0, k_1, k_2, > k_1 + k_2 - k_0: k_0 + \alpha (k_1-k_0)+ > \beta (k_2-k_0) with 0 <\alpha,\beta < 1. > The code produces a uniform mesh n1 x n2 > k points in this rectangle. n1 and n2 are > the weights of k_1 and k_2. The weight of k_0 > is not used. >>hth On 09/09/2022 04:04, Jibiao Li wrote: Dear Giovanni, I used command: pw.x <top.nscf.inp> top.nscf.out& The complete outcome file contains: Program PWSCF v.6.8 starts on 9Sep2022 at 10: 0:51 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); URL http://www.quantum-espresso.org";, in publications or presentations arising from this work. More details athttp://www.quantum-espresso.org/quote Parallel version (MPI), running on 1 processors MPI processes distributed on 1 nodes 61896 MiB available memory on the printing compute node when the environment starts Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 4 Atomic positions and unit cell read from directory: ./top.save/ Atomic positions from file used, from input discarded file O.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 2P renormalized file C.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 2P renormalized file Fe.pbe-spn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3P 3D renormalized IMPORTANT: XC functional enforced from input : Exchange-correlation= VDW-DF ( 1 4 4 0 1 0 0) Any further DFT definition will be discarded Please, verify this is what you really want Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 4197 0 0 925237 0 0 Using Slab Decomposition bravais-lattice index = 6 lattice parameter (alat) = 10.8334 a.u. unit-cell volume = 5721.5014 (a.u.)^3 number of atoms/cell = 26 number of atomic types = 3 number of electrons = 346.00 number of Kohn-Sham states= 208 kinetic-energy cutoff = 49.0000 Ry charge density cutoff = 451.0000 Ry Exchange-correlation= VDW-DF ( 1 4 4 0 1 0 0) celldm(1)= 10.833426 celldm(2)= 0.000000 celldm(3)= 4.500000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 4.500000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 0.222222 ) PseudoPot. # 1 for O read from file: /home/jibiaoli/pseudo/PAW/O.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: e99d9cef9b487d1ca56f5b95ecd0fd7a Pseudo is Projector augmented-wave + core cor, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.6.3 Shape of augmentation charge: PSQ Using radial grid of 1095 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /home/jibiaoli/pseudo/PAW/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5f16ad9a65e90284d1d834d4ab3b0f7d Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.6.3 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Fe read from file: /home/jibiaoli/pseudo/PAW/Fe.pbe-spn-kjpaw_psl.1.0.0.UPF MD5 check sum: fc81f059e5c5069939230b1155715ae8 Pseudo is Projector augmented-wave + core cor, Zval = 16.0 Generated using "atomic" code by A. Dal Corso v.6.3 Shape of augmentation charge: PSQ Using radial grid of 1191 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99900 O ( 1.00) C 4.00 12.01070 C ( 1.00) Fe 16.00 55.85000 Fe( 1.00) Starting magnetic structure atomic species magnetization O -0.100 C -0.100 Fe 1.000 8 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 O tau( 1) = ( 0.4999998 0.4999998 1.6399030 ) 2 C tau( 2) = ( 0.4999998 0.4999998 1.4373709 ) 3 C tau( 3) = ( 0.2497501 0.2497501 1.0766269 ) 4 C tau( 4) = ( 0.2497501 0.7502495 1.0766269 ) 5 C tau( 5) = ( 0.7502495 0.2497501 1.0766269 ) 6 C tau( 6) = ( 0.7502495 0.7502495 1.0766269 ) 7 Fe tau( 7) = ( 0.0000000 0.0000000 1.0525468 ) 8 Fe tau( 8) = ( 0.0000000 0.4999998 1.0497436 ) 9 Fe tau( 9) = ( 0.4999998 0.0000000 1.0497436 ) 10 Fe tau( 10) = ( 0.4999998 0.4999998 1.1232096 ) 11 Fe tau( 11) = ( 0.2536398 0.2536398 0.7553170 ) 12 Fe tau( 12) = ( 0.2536398 0.7463598 0.7553170 ) 13 Fe tau( 13) = ( 0.7463598 0.2536398 0.7553170 ) 14 Fe tau( 14) = ( 0.7463598 0.7463598 0.7553170 ) 15 Fe tau( 15) = ( 0.0000000 0.0000000 0.4999998 ) 16 Fe tau( 16) = ( 0.0000000 0.4999998 0.4999998 ) 17 Fe tau( 17) = ( 0.4999998 0.0000000 0.4999998 ) 18 Fe tau( 18) = ( 0.4999998 0.4999998 0.4999998 ) 19 Fe tau( 19) = ( 0.2499999 0.2499999 0.2499999 ) 20 Fe tau( 20) = ( 0.2499999 0.7499997 0.2499999 ) 21 Fe tau( 21) = ( 0.7499997 0.2499999 0.2499999 ) 22 Fe tau( 22) = ( 0.7499997 0.7499997 0.2499999 ) 23 Fe tau( 23) = ( 0.0000000 0.0000000 0.0000000 ) 24 Fe tau( 24) = ( 0.0000000 0.4999998 0.0000000 ) 25 Fe tau( 25) = ( 0.4999998 0.0000000 0.0000000 ) 26 Fe tau( 26) = ( 0.4999998 0.4999998 0.0000000 ) number of k points= 2 Methfessel-Paxton smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( NaN NaN NaN), wk = 0.5000000 k( 2) = ( NaN NaN NaN), wk = 0.5000000 Dense grid: 925237 G-vectors FFT dimensions: ( 75, 75, 360) Smooth grid: 0 G-vectors FFT dimensions: ( 1, 1, 1) Estimated max dynamical RAM per process > 3.58 GB %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine allocate_fft (1): wrong ngms %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... When I used command: mpirun -np 2 pw.x <top.nscf.inp> top.nscf.out& The terminal gave me the error below %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine fft_type_set (6): there are processes with no planes. Use pencil decomposition (-pd .true.) %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... Abort(6) on node 1 (rank 1 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 6) - process 1The compete out file is shown below Program PWSCF v.6.8 starts on 8Sep2022 at 17:10:37 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); URL http://www.quantum-espresso.org";, in publications or presentations arising from this work. More details athttp://www.quantum-espresso.org/quote Parallel version (MPI), running on 2 processors MPI processes distributed on 1 nodes R & G space division: proc/nbgrp/npool/nimage = 2 61852 MiB available memory on the printing compute node when the environment starts Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 4 Atomic positions and unit cell read from directory: ./top.save/ Atomic positions from file used, from input discarded file O.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 2P renormalized file C.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 2P renormalized file Fe.pbe-spn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3P 3D renormalized IMPORTANT: XC functional enforced from input : Exchange-correlation= VDW-DF ( 1 4 4 0 1 0 0) Any further DFT definition will be discarded Please, verify this is what you really want Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used (nothing else) ------------------------------------------------------------------------ Jibiao Li Department of Materials Science and Engineering Yangtze Normal University Juxian Avenue 16, Fuling, Chongqing, China 408100 ------------------ Original ------------------ *From:* "Quantum ESPRESSO users Forum" <giovanni.cant... at spin.cnr.it>; *Date:* Thu, Sep 8, 2022 05:55 PM *To:* "Quantum ESPRESSO users Forum"<users at lists.quantum-espresso.org>; *Subject:* Re: [QE-users] error of band-structure calculations with tpiba_cThe partial outcome in the first case is not enough, because one wants to check what the executable is reading from input. What looks weird is: i) from a previous input it seems you specify three k-points, but I can see only two instead2) in the two k-points I see there are NaN, this is not possible 3) even more impossible, Smooth grid: 0 G-vectors FFT dimensions: ( 1, 1, 1) So either the input contains something really wrong or I can only guess your executable is badly compiled or has for no other reason I can guess serious problems.Giovanni -- Giovanni Cantele, PhD CNR-SPIN c/o Dipartimento di Fisica Universita' di Napoli "Federico II" Complesso Universitario M. S. Angelo - Ed. 6 Via Cintia, I-80126, Napoli, Italy e-mail: giovanni.cant... at spin.cnr.it <mailto:giovanni.cant... at spin.cnr.it> Phone: +39 081 676910 Skype contact: giocan74 ResearcherID: http://www.researcherid.com/rid/A-1951-2009 Web page: https://sites.google.com/view/giovanni-cantele/home Il giorno gio 8 set 2022 alle ore 11:13 Jibiao Li <jibia... at foxmail.com> ha scritto: Hi, Giovanni I used command: pw.x <top.nscf.inp> top.nscf.out& The partial outcome of the out file is shown below, ... number of k points= 2 Methfessel-Paxton smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( NaN NaN NaN), wk = 0.5000000 k( 2) = ( NaN NaN NaN), wk = 0.5000000 Dense grid: 925237 G-vectors FFT dimensions: ( 75, 75, 360) Smooth grid: 0 G-vectors FFT dimensions: ( 1, 1, 1) Estimated max dynamical RAM per process > 3.58 GB %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine allocate_fft (1): wrong ngms %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... When I used command: mpirun -np 2 pw.x <top.nscf.inp> top.nscf.out& The terminal gave me the error below %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine fft_type_set (6): there are processes with no planes. Use pencil decomposition (-pd .true.) %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... Abort(6) on node 1 (rank 1 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 6) - process 1 The compete out file is shown below Program PWSCF v.6.8 starts on 8Sep2022 at 17:10:37 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); URL http://www.quantum-espresso.org";, in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 2 processors MPI processes distributed on 1 nodes R & G space division: proc/nbgrp/npool/nimage = 2 61852 MiB available memory on the printing compute node when the environment starts Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 4 Atomic positions and unit cell read from directory: ./top.save/ Atomic positions from file used, from input discarded file O.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 2P renormalized file C.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 2P renormalized file Fe.pbe-spn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3P 3D renormalized IMPORTANT: XC functional enforced from input : Exchange-correlation= VDW-DF ( 1 4 4 0 1 0 0) Any further DFT definition will be discarded Please, verify this is what you really want Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used (nothing else) ------------------ Original ------------------ *From:* "Quantum ESPRESSO users Forum" <giovanni.cant... at spin.cnr.it>; *Date:* Thu, Sep 8, 2022 04:49 PM *To:* "Quantum ESPRESSO users Forum"<users at lists.quantum-espresso.org>; *Subject:* Re: [QE-users] error of band-structure calculations with tpiba_c May I see the command and/or the submission script you use to launch pw.x? Also, please provide the full pw.x output header (printed before the error message), if any. Giovanni -- Giovanni Cantele, PhD CNR-SPIN c/o Dipartimento di Fisica Universita' di Napoli "Federico II" Complesso Universitario M. S. Angelo - Ed. 6 Via Cintia, I-80126, Napoli, Italy e-mail: giovanni.cant... at spin.cnr.it <mailto:giovanni.cant... at spin.cnr.it> Phone: +39 081 676910 Skype contact: giocan74 ResearcherID: http://www.researcherid.com/rid/A-1951-2009 Web page: https://sites.google.com/view/giovanni-cantele/home Il giorno gio 8 set 2022 alle ore 10:21 Jibiao Li <jibia... at foxmail.com> ha scritto: Dear Giovanni, >That error should mean that you're using more cpus than the dimension of >the FFT grid along the z direction. Reducing the number of cpus should fix >the error. The error below remains even if I used only one cpu. Any idea? %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine fft_type_set (6): there are processes with no planes. Use pencil decomposition (-pd .true.) %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% ------------------------------------------------------------------------ Jibiao Li Department of Materials Science and Engineering Yangtze Normal University Juxian Avenue 16, Fuling, Chongqing, China 408100 Scopus Research ID: 54944118000 <https://www.scopus.com/authid/detail.uri?authorId=54944118000> Web of Science Research ID: F-1905-2016 <https://publons.com/researcher/2283103/jibiao-li/> >Giovanni Cantele, PhD >CNR-SPIN >c/o Dipartimento di Fisica >Universita' di Napoli "Federico II" >Complesso Universitario M. S. Angelo - Ed. 6 >Via Cintia, I-80126, Napoli, Italy >e-mail: giovanni.cant... at spin.cnr.it <giovanni.cant... at spin.cnr.it> >Phone: +39 081 676910 >Skype contact: giocan74 >ResearcherID: http://www.researcherid.com/rid/A-1951-2009 >Web page: https://sites.google.com/view/giovanni-cantele/home >Il giorno mer 7 set 2022 alle ore 10:32 Jibiao Li <jibia... at foxmail.com> ha scritto: > > Dear Giovanni, > > When I set all weights to 1.0, the calculation gave the error below > > K_POINTS tpiba_c > 3 > 0.0 0.0 0.0 1.0 > 0.5 0.0 0.0 1.0 > 0.0 0.5 0.0 1.0 > > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > Error in routine fft_type_set (6): > there are processes with no planes. Use pencil decomposition (-pd .true.) > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > Any idea to remove this error? > ------------------------------ > > Jibiao Li > > Department of Materials Science and Engineering > > Yangtze Normal University > > Juxian Avenue 16, Fuling, Chongqing, China 408100 > > ------------------ Original ------------------ > *From:* "Quantum ESPRESSO users Forum" <giovanni.cant... at spin.cnr.it>; > *Date:* Wed, Sep 7, 2022 04:19 PM > *To:* "Quantum ESPRESSO users Forum"<users at lists.quantum-espresso.org>; > *Subject:* Re: [QE-users] error of band-structure calculations with > tpiba_c > > Dear Jibiao Li, > > I'm not very sure but I think that in specifying the k points in any > format weights are mandatory even if not used. > > As specified in the documentation > https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1514 > In a non-scf calculation, weights do not affect the results. > If you just need eigenvalues and eigenvectors (for instance, > for a band-structure plot), weights can be set to any value > (for instance all equal to 1). > > So, it is understood that you can set all weights to 1.0 or any other > value for band structure calculations, but you must > specify some value. > > Giovanni > > -- > > Giovanni Cantele, PhD > CNR-SPIN > c/o Dipartimento di Fisica > Universita' di Napoli "Federico II" > Complesso Universitario M. S. Angelo - Ed. 6 > Via Cintia, I-80126, Napoli, Italy > e-mail: giovanni.cant... at spin.cnr.it <giovanni.cant... at spin.cnr.it> > Phone: +39 081 676910 > Skype contact: giocan74 > > ResearcherID: http://www.researcherid.com/rid/A-1951-2009 > Web page: https://sites.google.com/view/giovanni-cantele/home > > Il giorno mer 7 set 2022 alle ore 09:03 Jibiao Li <jibia... at foxmail.com> > ha scritto: > >> Dear All, >> >> I am trying to do calculations for band-structure contour plots by using >> tpiba_c, >> but the calculation stopped and give an error below: >> >> >> >> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> t >> ask # 9 from card_kpoints : error # 1 >> end of file while reading tpiba k points >> >> >> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> >> Something wrong with my input format below? >> >> K_POINTS tpiba_c >> 3 >> 0.0 0.0 0.0 >> 0.5 0.0 0.0 >> 0.0 0.5 0.0 >> >> I look forward to receiving your solution. >> >> >> ------------------------------ >> >> Jibiao Li >> >> Department of Materials Science and Engineering >> >> Yangtze Normal University >> >> Juxian Avenue 16, Fuling, Chongqing, China 408100 >> >> Scopus Research ID: 54944118000 >> <https://www.scopus.com/authid/detail.uri?authorId=54944118000> >> >> Web of Science Research ID: F-1905-2016 >> <https://publons.com/researcher/2283103/jibiao-li/> >> >> &CONTROL >> calculation = 'nscf' , >> restart_mode = 'from_scratch' , >> outdir = './' , >> pseudo_dir = '/home/jibiaoli/pseudo/PAW' , >> prefix = 'top' , >> tstress = .true. , >> tprnfor = .true. , >> / >> &SYSTEM >> ibrav = 6, >> celldm(1) = 10.833426245, >> celldm(3) = 4.5, >> nat = 26, >> ntyp = 3, >> ecutwfc = 49 , >> ecutrho = 451 , >> nspin = 2, >> starting_magnetization(1) = -0.1, >> starting_magnetization(2) = -0.1, >> starting_magnetization(3) = 2.5, >> input_dft = 'vdw-df' , >> occupations = 'smearing' , >> degauss = 0.02D0 , >> smearing = 'methfessel-paxton' , >> / >> &ELECTRONS >> electron_maxstep = 299, >> mixing_beta = 0.2D0 , >> diagonalization = 'david' , >> / >> ATOMIC_SPECIES >> O 15.999 O.pbe-n-kjpaw_psl.1.0.0.UPF >> C 12.0107 C.pbe-n-kjpaw_psl.1.0.0.UPF >> Fe 55.85 Fe.pbe-spn-kjpaw_psl.1.0.0.UPF >> ATOMIC_POSITIONS angstrom >> O 2.8664000000 2.8664000000 9.4012394775 >> C 2.8664000000 2.8664000000 8.2401634402 >> C 1.4317679395 1.4317679395 6.1720891643 >> C 1.4317679395 4.3010320605 6.1720891643 >> C 4.3010320605 1.4317679395 6.1720891643 >> C 4.3010320605 4.3010320605 6.1720891643 >> Fe 0.0000000000 0.0000000000 6.0340426424 >> Fe 0.0000000000 2.8664000000 6.0179725127 >> Fe 2.8664000000 0.0000000000 6.0179725127 >> Fe 2.8664000000 2.8664000000 6.4391387456 >> Fe 1.4540668643 1.4540668643 4.3300831677 >> Fe 1.4540668643 4.2787331357 4.3300831677 >> Fe 4.2787331357 1.4540668643 4.3300831677 >> Fe 4.2787331357 4.2787331357 4.3300831677 >> Fe 0.0000000000 0.0000000000 2.8664000000 0 >> 0 0 >> Fe 0.0000000000 2.8664000000 2.8664000000 0 >> 0 0 >> Fe 2.8664000000 0.0000000000 2.8664000000 0 >> 0 0 >> Fe 2.8664000000 2.8664000000 2.8664000000 0 >> 0 0 >> Fe 1.4332000000 1.4332000000 1.4332000000 0 >> 0 0 >> Fe 1.4332000000 4.2996000000 1.4332000000 0 >> 0 0 >> Fe 4.2996000000 1.4332000000 1.4332000000 0 >> 0 0 >> Fe 4.2996000000 4.2996000000 1.4332000000 0 >> 0 0 >> Fe 0.0000000000 0.0000000000 0.0000000000 0 >> 0 0 >> Fe 0.0000000000 2.8664000000 0.0000000000 0 >> 0 0 >> Fe 2.8664000000 0.0000000000 0.0000000000 0 >> 0 0 >> Fe 2.8664000000 2.8664000000 0.0000000000 0 >> 0 0 >> K_POINTS tpiba_c >> 3 >> 0.0 0.0 0.0 >> 0.5 0.0 0.0 >> 0.0 0.5 0.0 >> ------------------------------------------------------------------------
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