[Pw_forum] ESM and spin polarized ionic relaxations
Hello, I have recently tried running an ionic relaxation with a cell using the effective screening medium (ESM) method, but have run into a hanging issue. Whenever I try running the relaxation, the program hangs after the first scf minimization converges and before the forces on the atoms are calculated. The output stops immediately after the ESM charge and potential are printed. What's interesting is this error also happens when I set the esm boundary conditions to "pbc" which should remove any implementation of ESM should it not? The relaxation runs without problems when all esm related variables are removed. This issue is reproducible on 4.3.1 and 4.3.2. Is ESM just not yet able to do 'relax' runs? Thank you for any help you may provide. My input file is attached below: calculation='relax', restart_mode='from_scratch', prefix='qe-test', pseudo_dir='/usr/global/qe/4.3.2/pseudo', outdir='/gpfs/home/ams751/scratch/test', tprnfor = .TRUE. / ibrav = 0, celldm(1) = 1.889725989, tot_charge=0, nat= 2, ntyp= 2, ecutwfc = 22.05, starting_magnetization(2) = 1.0 nspin = 2, nosym=.TRUE. occupations='smearing', smearing='gauss', degauss=0.004 assume_isolated='esm', esm_bc='pbc' / mixing_beta = 0.7 / / ATOMIC_SPECIES C 12.00 C.pbe-rrkjus.UPF H1.00 H.pbe-rrkjus.UPF CELL_PARAMETERS 12.30000.0. -6.1500 10.652112000. 0.0. 20. ATOMIC_POSITIONS (crystal) C 0.46667 0.5 0.0 H 0.46667 0.5 0.05000 K_POINTS automatic 1 1 1 0 0 0 Alejandro Suarez Graduate Student Department of Physics Penn State University -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110930/ecd25a70/attachment.htm
[Pw_forum] GADGET and PWSCF
Esteemed Colleagues, I am interested in using PWSCF to calculate the properties of molecules self assembled onto crystal faces. These calculations are often done in VASP, but I would prefer to use PWSCF because I find it easier to work with and can run test jobs on a local machine rather than our cluster. The geometries of adsorption are often non-trivial; in papers dealing with similar systems, a tool known as GADGET is often used for geometry optimizations (see reference below). It seems that this tool, written in python, is designed to work in conjunction with VASP itself. A. Track; F. Rissner; G. Heimel, L. Romaner; D. Kafer; A. Bashir; G. M. Rangger; O. T. Hofmann; T. Bucko; G Witte; E. Zojer.J Phys. Chem C 2010, 114, 2677-2684. So, my two questions are: 1. Is there a similar geometry optimization package that is appropriate for use with PWSCF? 2. If there is no such package, does anyone have experience using GADGET in conjunction with PWSCF? Many thanks, Alex Shearer Graduate student; University of California, Berkeley -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110930/696c4817/attachment.htm
[Pw_forum] installing input file builder: gdis-0.99
Dear Jinghui, As I've already mention, have a look to J-ICE <http://j-ice.sourceforge.net/index.html#ack>, it does handle qe input and output files ... ?ric. On 09/30/2011 12:12 AM, He Jinghui wrote: > Dear Gao Zhe: > > Yes, I run it from a terminal by typing : "./gdis", But nothing happened. > BTW: How do you prepare the input file? PWgui + xcrysden? is there any > builder can modify atom positions and save in pwscf input file? This is > what i am looking for. Would you mind sharing your experience with me? > This is my first day dealing with QE :). > > Thank you very much! > > Jinghui > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- /Be the change you wish to see in the world / --- Mahatma Gandhi --- Dr. ?ric Germaneau <http://www.linkedin.com/pub/%C3%A9ric-germaneau/30/931/986> Graduate University of Chinese Academy of Sciences College of Physical Sciences Yuquan Road 19A Beijing 100049 China /Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html / -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110930/f201b857/attachment.htm
[Pw_forum] installing input file builder: gdis-0.99
Dear Gao Zhe: Yes, I run it from a terminal by typing : "./gdis", But nothing happened. BTW: How do you prepare the input file? PWgui + xcrysden? is there any builder can modify atom positions and save in pwscf input file? This is what i am looking for. Would you mind sharing your experience with me? This is my first day dealing with QE :). Thank you very much! Jinghui
[Pw_forum] installing input file builder: gdis-0.99
Hey Jinghui, I'm sorry I did not know about this version. So, I quickly tried and on my i686 machine. I can compile and run it without crashing but I can no longer export figure, even using povray. I tried to open QE input and output files (good it may handle it) but can not see *.in out *.out files. On my x86_64 I can not even compile. By the way, it does not seem to me to be the right place for talking about gdis, I mean that may bother most of QE users. So, why not continue this conversation privately? (I'm not aware of any gdis mailing list) Best, ?ric. On 09/29/2011 10:30 PM, He Jinghui wrote: > Dear All: > > I was wondering who has successively installed the latest version of > gdis: 0.99. Now the official release version is 0.90-3, but it doesn't > support the pwscf input/output file format. I tried to use cvs to > download the 0.99 version and to install it. The installation went well > without any error, but after installation, the software cannot start a > GUI, exit without any error message. Any idea? > Thank you in advance! > > OS: linux mint 10 -64 bit gnome > no library files missing reported > > regards > He Jinghui > Department of Chemistry > national university of Singapore > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- /Be the change you wish to see in the world / --- Mahatma Gandhi --- Dr. ?ric Germaneau <http://www.linkedin.com/pub/%C3%A9ric-germaneau/30/931/986> Graduate University of Chinese Academy of Sciences College of Physical Sciences Yuquan Road 19A Beijing 100049 China /Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html / -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110930/c508b50d/attachment-0001.htm
[Pw_forum] Spin polarization
Dear all, I work on Boron Nitride structures and got confused about the use spin polarization in that case. Well, some people say that one have to but I have papers which described DFT calculations on BN without it. So, I'm wondering how much spin polarization influence the cell relaxation and scf calculations, and whether it has some influence on phonon for instance. Thank you, ?ric. -- /Be the change you wish to see in the world / --- Mahatma Gandhi --- Dr. ?ric Germaneau <http://www.linkedin.com/pub/%C3%A9ric-germaneau/30/931/986> Graduate University of Chinese Academy of Sciences College of Physical Sciences Yuquan Road 19A Beijing 100049 China /Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html / -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110930/39934d79/attachment.htm
[Pw_forum] installing input file builder: gdis-0.99
Very good! I did nor know that! So, I try and let you know guys. On 09/29/2011 11:13 PM, GAO Zhe wrote: > To Jinghui: > I haven't tried GDIS. But, I still think you can start the software > through terminate, then some error may display if it doesn't work. > To Eric: > Now, the lastest version is 0.99, you can download from: > https://df.arcs.org.au/ARCS/worldview/GDIS/ > > -- > GAO Zhe > CMC Lab, MSE, SNU, Seoul, S.Korea > > At 2011-09-30 10:30:44,"He Jinghui" wrote: > >Dear All: > > > >I was wondering who has successively installed the latest version of > >gdis: 0.99. Now the official release version is 0.90-3, but it doesn't > >support the pwscf input/output file format. I tried to use cvs to > >download the 0.99 version and to install it. The installation went well > >without any error, but after installation, the software cannot start a > >GUI, exit without any error message. Any idea? > >Thank you in advance! > > > >OS: linux mint 10 -64 bit gnome > >no library files missing reported > > > >regards > >He Jinghui > >Department of Chemistry > >national university of Singapore > > > > > > > >___ > >Pw_forum mailing list > >Pw_forum at pwscf.org > >http://www.democritos.it/mailman/listinfo/pw_forum > > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- /Be the change you wish to see in the world / --- Mahatma Gandhi --- Dr. ?ric Germaneau <http://www.linkedin.com/pub/%C3%A9ric-germaneau/30/931/986> Graduate University of Chinese Academy of Sciences College of Physical Sciences Yuquan Road 19A Beijing 100049 China /Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html / -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110930/16df3d73/attachment.htm
[Pw_forum] installing input file builder: gdis-0.99
To Jinghui: I haven't tried GDIS. But, I still think you can start the software through terminate, then some error may display if it doesn't work. To Eric: Now, the lastest version is 0.99, you can download from: https://df.arcs.org.au/ARCS/worldview/GDIS/ -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea At 2011-09-30 10:30:44,"He Jinghui" wrote: >Dear All: > >I was wondering who has successively installed the latest version of >gdis: 0.99. Now the official release version is 0.90-3, but it doesn't >support the pwscf input/output file format. I tried to use cvs to >download the 0.99 version and to install it. The installation went well >without any error, but after installation, the software cannot start a >GUI, exit without any error message. Any idea? >Thank you in advance! > >OS: linux mint 10 -64 bit gnome >no library files missing reported > >regards >He Jinghui >Department of Chemistry >national university of Singapore > > > >___ >Pw_forum mailing list >Pw_forum at pwscf.org >http://www.democritos.it/mailman/listinfo/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110930/08dd1f73/attachment.htm
[Pw_forum] installing input file builder: gdis-0.99
Hey Jinghui, Are you sure the last version is 0.99? From the website it's 0.90 and actually GDIS does not support QE files. I run it without any issue on 32 and 64 bit machines. You may have to go to Xcrysgen or J-ICE for using QE files (still limited unfortunately). Best, ?ric. On 09/29/2011 10:30 PM, He Jinghui wrote: > Dear All: > > I was wondering who has successively installed the latest version of > gdis: 0.99. Now the official release version is 0.90-3, but it doesn't > support the pwscf input/output file format. I tried to use cvs to > download the 0.99 version and to install it. The installation went well > without any error, but after installation, the software cannot start a > GUI, exit without any error message. Any idea? > Thank you in advance! > > OS: linux mint 10 -64 bit gnome > no library files missing reported > > regards > He Jinghui > Department of Chemistry > national university of Singapore > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- /Be the change you wish to see in the world / --- Mahatma Gandhi --- Dr. ?ric Germaneau <http://www.linkedin.com/pub/%C3%A9ric-germaneau/30/931/986> Graduate University of Chinese Academy of Sciences College of Physical Sciences Yuquan Road 19A Beijing 100049 China /Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html / -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110930/4f0c1f35/attachment.htm
[Pw_forum] installing input file builder: gdis-0.99
Dear All: I was wondering who has successively installed the latest version of gdis: 0.99. Now the official release version is 0.90-3, but it doesn't support the pwscf input/output file format. I tried to use cvs to download the 0.99 version and to install it. The installation went well without any error, but after installation, the software cannot start a GUI, exit without any error message. Any idea? Thank you in advance! OS: linux mint 10 -64 bit gnome no library files missing reported regards He Jinghui Department of Chemistry national university of Singapore
[Pw_forum] Graphene Sheet with Antidots
On Sep 30, 2011, at 7:55 , swapnil chandratre wrote: > Can you suggest some way to reduce the size of calculation the usual ones: reduce size of the cell, number of bands, number of k-points, number of plane waves (i.e. cutoff) P. --- Paolo Giannozzi, Dept of Chemistry, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] Graphene Sheet with Antidots
On Sep 30, 2011, at 7:27 , swapnil chandratre wrote: > it ultimately utilizes all the available disk space and > then I get an message saying error writing to file. so the problem is clear: you either need to increase thedisk space, or to reduce the size of the calculation. P. --- Paolo Giannozzi, Dept of Chemistry, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] Graphene Sheet with Antidots
On Sep 30, 2011, at 6:38 , swapnil chandratre wrote: > This is the output i get, the file is not updated. I see the > wavefunctions file being updated but there is no update > on the output while. remember that in many operating systems, the output is buffered. Nothing is written until the buffer is full. P. --- Paolo Giannozzi, Dept of Chemistry, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] Graphene Sheet with Antidots
0932e+01
> C 5.00e+00 2.202334e+01 2.321954e+01
> C 5.00e+00 2.273377e+01 2.196443e+01
> C 5.00e+00 2.415463e+01 1.945421e+01
> C 5.00e+00 2.486506e+01 1.819910e+01
> C 5.00e+00 2.202334e+01 2.070932e+01
> C 5.00e+00 2.273377e+01 1.945421e+01
> C 5.00e+00 2.415463e+01 1.694399e+01
> C 5.00e+00 2.486506e+01 1.56e+01
> C 5.00e+00 2.202334e+01 1.819910e+01
> C 5.00e+00 2.273377e+01 1.694399e+01
> C 5.00e+00 2.415463e+01 1.443377e+01
> C 5.00e+00 2.486506e+01 1.317866e+01
> C 5.00e+00 2.202334e+01 1.56e+01
> C 5.00e+00 2.273377e+01 1.443377e+01
> C 5.00e+00 2.415463e+01 1.192354e+01
> C 5.00e+00 2.486506e+01 1.066843e+01
> C 5.00e+00 2.202334e+01 1.317866e+01
> C 5.00e+00 2.273377e+01 1.192354e+01
> C 5.00e+00 2.415463e+01 9.413323e+00
> C 5.00e+00 2.486506e+01 8.158212e+00
> C 5.00e+00 2.202334e+01 1.066843e+01
> C 5.00e+00 2.273377e+01 9.413323e+00
> C 5.00e+00 2.415463e+01 6.903101e+00
> C 5.00e+00 2.486506e+01 5.647990e+00
> C 5.00e+00 2.202334e+01 8.158212e+00
> C 5.00e+00 2.273377e+01 6.903101e+00
> C 5.00e+00 2.415463e+01 4.392879e+00
> C 5.00e+00 2.486506e+01 3.137768e+00
> C 5.00e+00 2.202334e+01 5.647990e+00
> C 5.00e+00 2.273377e+01 4.392879e+00
> C 5.00e+00 2.415463e+01 1.882658e+00
> C 5.00e+00 2.486506e+01 6.275467e-01
> C 5.00e+00 2.202334e+01 3.137768e+00
> C 5.00e+00 2.273377e+01 1.882658e+00
> C 5.00e+00 2.202334e+01 6.275467e-01
> H 5.00e+00 7.654810e+00 1.597142e+01
> H 5.00e+00 6.784450e+00 1.443377e+01
> H 5.00e+00 7.654810e+00 1.289611e+01
> H 5.00e+00 8.915740e+00 1.066843e+01
> H 5.00e+00 1.191739e+01 1.597142e+01
> H 5.00e+00 9.395530e+00 1.597142e+01
> H 5.00e+00 9.786100e+00 9.130776e+00
> H 5.00e+00 1.104703e+01 6.903101e+00
> H 5.00e+00 1.191739e+01 5.365443e+00
> H 5.00e+00 1.617997e+01 1.597142e+01
> H 5.00e+00 1.365811e+01 1.597142e+01
> H 5.00e+00 1.578940e+01 9.130776e+00
> H 5.00e+00 1.452847e+01 6.903101e+00
> H 5.00e+00 1.365811e+01 5.365443e+00
> H 5.00e+00 1.792069e+01 1.597142e+01
> H 5.00e+00 1.879105e+01 1.443377e+01
> H 5.00e+00 1.792069e+01 1.289611e+01
> H 5.00e+00 1.665976e+01 1.066843e+01
>
> CELL_PARAMETERS
> 10.00 0.00 0.000
> 0.000 25.57550 0.000
> 0.000 0.00 25.102200
>
> K_POINTS {automatic}
> 1 6 6 0 0 0
>
>
> --
> Regards,
> Swapnil Chandratre
> Graduate Student
> Dept. of Mechanical Engineering,
> University of Houston,
> Houston, TX
> (M)-713-294-9546
>
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[Pw_forum] Graphene Sheet with Antidots
Can you suggest some way to reduce the size of calculation, I dont have the liberty to make the system smaller. On Fri, Sep 30, 2011 at 12:54 AM, swapnil chandratre < swapnil.chandratre at gmail.com> wrote: > Thanks Paolo, > > I will try to increase my available disk space. Thanks. > > > On Fri, Sep 30, 2011 at 12:49 AM, Paolo Giannozzi democritos.it>wrote: > >> >> On Sep 30, 2011, at 7:27 , swapnil chandratre wrote: >> >> > it ultimately utilizes all the available disk space and >> > then I get an message saying error writing to file. >> >> so the problem is clear: you either need to increase >> thedisk space, or to reduce the size of the calculation. >> >> P. >> --- >> Paolo Giannozzi, Dept of Chemistry, >> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy >> Phone +39-0432-558216, fax +39-0432-558222 >> >> >> >> >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> > > > > -- > Regards, > Swapnil Chandratre > Graduate Student > Dept. of Mechanical Engineering, > University of Houston, > Houston, TX > (M)-713-294-9546 > -- Regards, Swapnil Chandratre Graduate Student Dept. of Mechanical Engineering, University of Houston, Houston, TX (M)-713-294-9546 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110930/1731eeca/attachment.htm
[Pw_forum] Graphene Sheet with Antidots
Thanks Paolo, I will try to increase my available disk space. Thanks. On Fri, Sep 30, 2011 at 12:49 AM, Paolo Giannozzi wrote: > > On Sep 30, 2011, at 7:27 , swapnil chandratre wrote: > > > it ultimately utilizes all the available disk space and > > then I get an message saying error writing to file. > > so the problem is clear: you either need to increase > thedisk space, or to reduce the size of the calculation. > > P. > --- > Paolo Giannozzi, Dept of Chemistry, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Regards, Swapnil Chandratre Graduate Student Dept. of Mechanical Engineering, University of Houston, Houston, TX (M)-713-294-9546 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110930/b4c7860b/attachment.htm
[Pw_forum] Graphene Sheet with Antidots
Thanks Paolo, I did many simulations and encountered this for the first time. I think what happens here is, because it doesnt update the output regularly, it ultimately utilizes all the available disk space and then I get an message saying error writing to file. On Fri, Sep 30, 2011 at 12:23 AM, Paolo Giannozzi wrote: > > On Sep 30, 2011, at 6:38 , swapnil chandratre wrote: > > > This is the output i get, the file is not updated. I see the > > wavefunctions file being updated but there is no update > > on the output while. > > remember that in many operating systems, the output is > buffered. Nothing is written until the buffer is full. > > P. > --- > Paolo Giannozzi, Dept of Chemistry, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Regards, Swapnil Chandratre Graduate Student Dept. of Mechanical Engineering, University of Houston, Houston, TX (M)-713-294-9546 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110930/ca03dfe2/attachment.htm
[Pw_forum] Graphene Sheet with Antidots
Hi, This is the output i get, the file is not updated. I see the wavefunctions file being updated but there is no update on the output while. Any suggestions? Program PWSCF v.4.3starts on 29Sep2011 at 20: 2:15 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); URL http://www.quantum-espresso.org;, in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on24 processors R & G space division: proc/pool = 24 Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 4 Max angular momentum in pseudopotentials (lmaxx) = 3 Waiting for input... file H.pz-vbc.UPF: wavefunction(s) 1S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: parallel, distributed-memory algorithm (size of sub-group: 3* 3 procs) Stick Mesh -- nst = 8705, nstw = 2253, nsts = 8705 n.st n.stw n.stsn.gn.gw n.gs min 362 93 362 392805165 39280 max 363 94 363 392895170 39289 870522538705 942815 124019 942815 bravais-lattice index =0 lattice parameter (a_0) = 1.8897 a.u. unit-cell volume = 42474.8966 (a.u.)^3 number of atoms/cell = 222 number of atomic types=2 number of electrons = 834.00 number of Kohn-Sham states= 417 kinetic-energy cutoff = 30. Ry charge density cutoff = 120. Ry convergence threshold = 1.0E-06 mixing beta = 0.0500 number of iterations used =8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC (1100) EXX-fraction =0.00 celldm(1)= 1.889726 celldm(2)= 0.00 celldm(3)= 0.00 celldm(4)= 0.00 celldm(5)= 0.00 celldm(6)= 0.00 crystal axes: (cart. coord. in units of a_0) a(1) = ( 10.00 0.00 0.00 ) a(2) = ( 0.00 25.575500 0.00 ) a(3) = ( 0.00 0.00 24.61 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( 0.10 0.00 0.00 ) b(2) = ( 0.00 0.039100 0.00 ) b(3) = ( 0.00 0.00 0.040634 ) PseudoPot. # 1 for C read from file C.pz-vbc.UPF MD5 check sum: 8129035fc53e2fa5aad48791fe6e510b Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 269 points, 1 beta functions with: l(1) = 0 PseudoPot. # 2 for H read from file H.pz-vbc.UPF MD5 check sum: aa329623744ed3b79b6c0d10dade6a79 Pseudo is Norm-conserving, Zval = 1.0 Generated by new atomic code, or converted to UPF format Using radial grid of 131 points, 0 beta functions with: atomic species valencemass pseudopotential C 4.0012.0 C ( 1.00) H 1.00 1.0 H ( 1.00) 4 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 C tau( 1) = ( 5.001 2.8417300 23.9947604 ) 2 C tau( 2) = ( 5.001 3.5521601 22.7642604 ) 3 C tau( 3) = ( 5.001 1.4208700 23.9947604 ) 4 C tau( 4) = ( 5.001 2.8417300 21.5337604 ) 5 C tau( 5) = ( 5.001 3.5521601 20.3032604 ) 6 C tau( 6) = ( 5.001 0.7104400 22.7642604 ) 7 C tau( 7) = ( 5.001 1.4208700 21.5337604 ) 8 C tau( 8) = ( 5.001 2.8417300 19.0727503 ) 9 C tau( 9) = ( 5.001 3.5521601 17.8422503 ) 10 C tau( 10) = ( 5.001 0.7104400 20.3032604 ) 11 C tau( 11) = ( 5.001 1.4208700 19.0727503 ) 12 C tau( 12) = ( 5.001 2.8417300 16.6117503 ) 13 C tau( 13) = ( 5.001 3.5521601 15.3812503 ) 14 C tau( 14) = ( 5.001 0.7104400 17.8422503 ) 15 C tau( 15) = ( 5.001 1.4208700 16.6117503 ) 16 C tau( 16) = ( 5.001 2.8417300 14.1507502 ) 17 C tau( 17) = ( 5.001 3.5521601 12.9202502 ) 18 C tau( 18) = (
