[Pw_forum] Pw_forum Digest, Vol 90, Issue 7
Pallavi Bothra
pallavi.bothra43 at gmail.com
Wed Jan 7 13:00:46 CET 2015
Dear Prof. Giannozzi,
I read the
http://www.quantum-espresso.org/forum/#2.0.
And in input, some flags (e.g. CELL_PARAMETERS angstrom) are working in
4.3.2 version but angstrom should be excluded in 5.0.2 version; again, for
U parameters also have similar issue. So, I am modifying the input file
when checking with different versions. Other than this, no error related to
input is coming.
Please suggest me what should I do because after reading the forum also, I
am not very sure what to do ?
Thanks in advance
Regards
Pallavi
On Wed, Jan 7, 2015 at 4:30 PM, <pw_forum-request at pwscf.org> wrote:
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> Today's Topics:
>
> 1. Re: How does PDOS projection define xyz directions
> (Gabriele Sclauzero)
> 2. Fwd: error message while DFT+U calculation (Pallavi Bothra)
> 3. Re: Fwd: error message while DFT+U calculation (Paolo Giannozzi)
> 4. Re: Magnetic moment values (Paolo Giannozzi)
> 5. Re: error occured (Paolo Giannozzi)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Tue, 6 Jan 2015 15:10:12 +0100
> From: Gabriele Sclauzero <gabriele.sclauzero at gmail.com>
> Subject: Re: [Pw_forum] How does PDOS projection define xyz directions
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <D5390090-713F-44D4-96ED-C56D3CFE8CAD at gmail.com>
> Content-Type: text/plain; charset="windows-1252"
>
>
> > I'm thinking why different cell type can make such big difference in
> PDOS distributions.
> >
> > I guess the "x, y, z" directions defined by projwfc.x in PDOS projection
> is "cell vector-
> >
> > dependent". In cubic Fe3O4, all the six Fe-O bonds around octahedral Fe
> are parallel
> >
> > to one of the a, b and c cell vectors. So the "x, y, z" in PDOS
> projection happen to be the
> >
> > same with the "x, y, z" in Fe crystal field splitting. But in hexagonal
> Fe3O4, all of the
> >
> > octahedral Fe-O bonds are off the cell vectors. So the default "x, y, z"
> in projection are no
> >
> > longer the same as those that we are looking for on octahedral Fe sites.
> >
> >
>
> Your explanation is somehow right. The spherical harmonics are built in a
> standard way.
> So, for instance, d_xz is ?mainly? in the xz plain, etc.
> Now, the unit cell itself has an orientation in this Cartesian frame of
> reference (xyz), which you can see in the output (and is also described
> here
> http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#idp82000
> ).
> The easiest thing to do is to use ibrav=0 and specify the crystal axes
> such that the unit cell has the desired orientation.
> Namely, the crystal (or better, the bonds) must have the same orientation
> (w.r.t. this Cartesian f.o.r.) as in the cubic cell in order to obtain the
> ?correct? PDOS.
> >
> > So now I'm thinking how to change the way the projwfc.x does the
> projection. Because
> >
> > Fe3O4 is just a test for us. We are actually focusing on hematite Fe2O3,
> which can only
> >
> > be presented by hexagonal (or rhombohedral) cell where all the Fe-O are
> off the cell
> >
> > vectors. I found that there is something wrong with the eg and t2g PDOS
> but don't know
> >
> > how to correct it. There seems to be a file called ".../flib/ylmr2.f90".
> Is this the one
> >
> > controlling projection directions? Or is there any other way that we can
> let projwfc.x does
> >
> > the PDOS projection along the directions that we really want?
> >
> I have a modified version of projwfc.x that allows the user to specify the
> orientation of the Cartesian frame of reference used to build the spherical
> harmonics, but I have not yet made it public.
> In this simple case it?s enough to rotate the cell using ibrav=0, so I
> would suggest to try this solution first.
>
> HTH
>
> GS
>
>
> > Sai Ramadugu
> >
> > University of Iowa
> >
> >
> <mag_pdos_hex.png><mag_pdos_cub.png>_______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
>
>
> Dr. Gabriele Sclauzero
> Materials Theory (D_MATL)
> ETH Zurich, HIT G 43.2
> Wolfgang-Pauli-Str. 27
> 8093 Z?rich, Switzerland
>
> Phone +41 44 633 94 10
> Fax +41 44 633 14 59
> gabriele.sclauzero at mat.ethz.ch
> www.theory.mat.ethz.ch/people/postdocs/gsclauze
>
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>
> Message: 2
> Date: Wed, 7 Jan 2015 00:24:57 +0530
> From: Pallavi Bothra <pallavi.bothra43 at gmail.com>
> Subject: [Pw_forum] Fwd: error message while DFT+U calculation
> To: pw_forum at pwscf.org
> Message-ID:
> <CAMULvuKMpDBPskBTsM=
> Q9P6K96KQ+sUvk_T1tQmKeGNVCti6wQ at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear all,
> I am getting the following errors while optimising Co3O4 :
> In one machine (128 core):
> rank 53 in job 1 node28_53016 caused collective abort of all ranks
> exit status of rank 53: killed by signal 9
> rank 53 in job 1 node28_53016 caused collective abort of all ranks
> exit status of rank 53: killed by signal 9
>
> In another machine (64 core):
> exe: Rank 0:12: MPI_Allreduce: Message truncated
> exe: Rank 0:24: MPI_Allreduce: Message truncated
> exe: Rank 0:4: MPI_Allreduce: Message truncated
> forrtl: error (78): process killed (SIGTERM)
> Image PC Routine Line Source
> libmpi.so.1 00002B75B41AD23A Unknown Unknown Unknown
> srun: error: n33: task12: Exited with exit code 14
> forrtl: error (78): process killed (SIGTERM)
> Image PC Routine Line Source
> libmpi.so.1 00002AFE1337523A Unknown Unknown Unknown
> srun: Job Failed
>
> This is my input file:&CONTROL
> calculation = 'relax' ,
> restart_mode = 'from_scratch' ,
> prefix = 'Co3O4_A_mag_dipole' ,
> outdir = './temp_Co3O4_A_mag_dipole_U_2' ,
> pseudo_dir = '/sfs3/home/pallavi/pseudo' ,
> nstep = 1000
> tefield = .true.
> dipfield = .true.
> wf_collect = .true.
> disk_io = 'low'
> /
> &SYSTEM
> ibrav = 0
> celldm(1) = 1.8903591
> nat = 54,
> ntyp = 3,
> ecutwfc = 35 ,
> ecutrho = 350 ,
> occupations = 'smearing' ,
> degauss = 0.01 ,
> smearing = 'marzari-vanderbilt' ,
> nspin = 2
> starting_magnetization(1) = 0.5
> starting_magnetization(2) = -0.5
> lda_plus_u = .true.
> lda_plus_u_kind = 0.0D
> Hubbard_U(1) = 5.9
> Hubbard_U(2) = 5.9
> U_projection_type = 'atomic'
> nbnd = 250
> edir = 3
> emaxpos = 0.70
> eopreg = 0.1
> eamp = 0.0D
> /
> &ELECTRONS
> electron_maxstep = 500
> conv_thr = 1.D-5
> mixing_mode = 'plain'
> mixing_beta = 0.1
> /
>
> &ION
> upscale = 100
> /
>
> ATOMIC_SPECIES
> Co1 58.9332 Co.pbe-nd-rrkjus.UPF
> Co2 58.9332 Co.pbe-nd-rrkjus.UPF
> O 15.9994 O.pbe-rrkjus.UPF
> ATOMIC_POSITIONS angstrom
> Co1 0.766881450 -0.000719600 0.191954494
> Co1 1.070544195 -0.000721188 5.845163997
> Co1 5.214059988 2.891328216 8.598548880
> Co1 5.026636594 2.891459731 2.859613191
> Co1 3.056228206 2.891356682 5.845809385
> Co1 7.184741091 -0.000610315 2.861542585
> Co1 6.989362509 -0.000716525 8.599193558
> Co1 3.367072046 2.891381189 0.193028561
> Co2 4.071351601 -0.000648264 4.300753317
> Co2 3.978784137 -0.000708191 10.076689789
> Co2 0.056860268 2.891408199 1.217360996
> Co2 0.049857596 2.891309367 7.262107970
> Co2 0.141576492 2.891347809 10.074856270
> Co2 4.075786233 -0.000652997 1.217894793
> Co2 4.075430630 -0.000756325 7.262985577
> Co1 2.065333719 4.337491005 2.852927536
> Co1 6.103325550 1.445302279 5.722710014
> Co1 6.103323794 4.337335504 5.722715243
> Co1 2.065353819 1.445501089 2.852925431
> Co1 2.061627926 4.337291039 8.898271336
> Co2 0.057148936 2.891422339 4.300330412
> Co1 6.106983036 1.445036039 -0.005310382
> Co1 2.061614380 1.445274355 8.898280291
> Co1 6.107010102 4.337721550 -0.005316066
> O 2.113360384 -0.000629662 1.492751875
> O 2.156825272 -0.000807256 7.487133875
> O 6.163599176 2.891321985 4.435086220
> O 6.161481836 2.891365178 1.346428796
> O 2.107845905 -0.000573285 4.192356939
> O 2.155602841 -0.000805557 10.180481430
> O 4.314739946 1.367827593 8.862360599
> O 8.040041066 4.261051501 5.769184823
> O 3.969694557 1.334788952 2.825077352
> O 8.040034971 1.521599145 5.769144351
> O 4.314771815 4.414827199 8.862415146
> O 1.968494047 2.891281204 7.486978412
> O 6.044694752 -0.000733067 4.435275309
> O 6.051784876 -0.000697288 1.347243172
> O 6.027389571 -0.000754260 6.999803668
> O 2.020796281 2.891555767 4.192420978
> O 1.964969166 2.891285198 10.180419192
> O 0.161171333 1.556272289 2.824917886
> O 4.259998151 4.423683062 -0.178526568
> O -0.189553086 1.522287397 8.859773885
> O 4.259961582 1.359052359 -0.178554899
> O 0.161164446 4.226664225 2.824934335
> O 2.018957009 2.891507734 1.492767964
> O 4.166613897 4.413664075 5.769806402
> O -0.189703892 4.260332563 8.859797066
> O 4.166590767 1.369004036 5.769828856
> O 6.177962870 2.891286125 6.999880416
> O 7.954009032 4.251127250 -0.178988002
> O 3.969676356 4.448133985 2.825068328
> O 7.953980778 1.531548562 -0.178937042
>
> K_POINTS automatic
> 4 4 1 0 0 0
>
> CELL_PARAMETERS angstrom
> 8.07730000 0.00000000 0.00000000
> 0.00000000 5.78220000 0.00000000
> 0.00000000 0.00000000 25.70780000
>
>
> Thanks in advance
>
> Regards
> Pallavi Bothra
> JNCASR, Bangalore
> India
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> ------------------------------
>
> Message: 3
> Date: Wed, 7 Jan 2015 11:13:45 +0100
> From: Paolo Giannozzi <paolo.giannozzi at uniud.it>
> Subject: Re: [Pw_forum] Fwd: error message while DFT+U calculation
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <1420625625.30680.35.camel at fe12lx.fisica.uniud.it>
> Content-Type: text/plain; charset="UTF-8"
>
> Please read http://www.quantum-espresso.org/forum/#2.0
> The only way to figure out the origin of your problem
> is to run your input, which, in addition to containing
> errors, requires significant computer resources
>
> Paolo
>
> On Wed, 2015-01-07 at 00:24 +0530, Pallavi Bothra wrote:
> >
> >
> >
> > Dear all,
> >
> > I am getting the following errors while optimising
> > Co3O4 :
> > In one machine (128 core):
> > rank 53 in job 1 node28_53016 caused collective abort of all ranks
> > exit status of rank 53: killed by signal 9
> > rank 53 in job 1 node28_53016 caused collective abort of all ranks
> > exit status of rank 53: killed by signal 9
> >
> >
> > In another machine (64 core):
> > exe: Rank 0:12: MPI_Allreduce: Message truncated
> > exe: Rank 0:24: MPI_Allreduce: Message truncated
> > exe: Rank 0:4: MPI_Allreduce: Message truncated
> > forrtl: error (78): process killed (SIGTERM)
> > Image PC Routine Line
> > Source
> > libmpi.so.1 00002B75B41AD23A Unknown Unknown
> > Unknown
> > srun: error: n33: task12: Exited with exit code 14
> > forrtl: error (78): process killed (SIGTERM)
> > Image PC Routine Line
> > Source
> > libmpi.so.1 00002AFE1337523A Unknown Unknown
> > Unknown
> > srun: Job Failed
> >
> >
> > This is my input file:&CONTROL
> > calculation = 'relax' ,
> > restart_mode = 'from_scratch' ,
> > prefix = 'Co3O4_A_mag_dipole' ,
> > outdir = './temp_Co3O4_A_mag_dipole_U_2' ,
> > pseudo_dir = '/sfs3/home/pallavi/pseudo' ,
> > nstep = 1000
> > tefield = .true.
> > dipfield = .true.
> > wf_collect = .true.
> > disk_io = 'low'
> > /
> > &SYSTEM
> > ibrav = 0
> > celldm(1) = 1.8903591
> > nat = 54,
> > ntyp = 3,
> > ecutwfc = 35 ,
> > ecutrho = 350 ,
> > occupations = 'smearing' ,
> > degauss = 0.01 ,
> > smearing = 'marzari-vanderbilt' ,
> > nspin = 2
> > starting_magnetization(1) = 0.5
> > starting_magnetization(2) = -0.5
> > lda_plus_u = .true.
> > lda_plus_u_kind = 0.0D
> > Hubbard_U(1) = 5.9
> > Hubbard_U(2) = 5.9
> > U_projection_type = 'atomic'
> > nbnd = 250
> > edir = 3
> > emaxpos = 0.70
> > eopreg = 0.1
> > eamp = 0.0D
> > /
> > &ELECTRONS
> > electron_maxstep = 500
> > conv_thr = 1.D-5
> > mixing_mode = 'plain'
> > mixing_beta = 0.1
> > /
> >
> > &ION
> > upscale = 100
> > /
> >
> > ATOMIC_SPECIES
> > Co1 58.9332 Co.pbe-nd-rrkjus.UPF
> > Co2 58.9332 Co.pbe-nd-rrkjus.UPF
> > O 15.9994 O.pbe-rrkjus.UPF
> > ATOMIC_POSITIONS angstrom
> > Co1 0.766881450 -0.000719600 0.191954494
> > Co1 1.070544195 -0.000721188 5.845163997
> > Co1 5.214059988 2.891328216 8.598548880
> > Co1 5.026636594 2.891459731 2.859613191
> > Co1 3.056228206 2.891356682 5.845809385
> > Co1 7.184741091 -0.000610315 2.861542585
> > Co1 6.989362509 -0.000716525 8.599193558
> > Co1 3.367072046 2.891381189 0.193028561
> > Co2 4.071351601 -0.000648264 4.300753317
> > Co2 3.978784137 -0.000708191 10.076689789
> > Co2 0.056860268 2.891408199 1.217360996
> > Co2 0.049857596 2.891309367 7.262107970
> > Co2 0.141576492 2.891347809 10.074856270
> > Co2 4.075786233 -0.000652997 1.217894793
> > Co2 4.075430630 -0.000756325 7.262985577
> > Co1 2.065333719 4.337491005 2.852927536
> > Co1 6.103325550 1.445302279 5.722710014
> > Co1 6.103323794 4.337335504 5.722715243
> > Co1 2.065353819 1.445501089 2.852925431
> > Co1 2.061627926 4.337291039 8.898271336
> > Co2 0.057148936 2.891422339 4.300330412
> > Co1 6.106983036 1.445036039 -0.005310382
> > Co1 2.061614380 1.445274355 8.898280291
> > Co1 6.107010102 4.337721550 -0.005316066
> > O 2.113360384 -0.000629662 1.492751875
> > O 2.156825272 -0.000807256 7.487133875
> > O 6.163599176 2.891321985 4.435086220
> > O 6.161481836 2.891365178 1.346428796
> > O 2.107845905 -0.000573285 4.192356939
> > O 2.155602841 -0.000805557 10.180481430
> > O 4.314739946 1.367827593 8.862360599
> > O 8.040041066 4.261051501 5.769184823
> > O 3.969694557 1.334788952 2.825077352
> > O 8.040034971 1.521599145 5.769144351
> > O 4.314771815 4.414827199 8.862415146
> > O 1.968494047 2.891281204 7.486978412
> > O 6.044694752 -0.000733067 4.435275309
> > O 6.051784876 -0.000697288 1.347243172
> > O 6.027389571 -0.000754260 6.999803668
> > O 2.020796281 2.891555767 4.192420978
> > O 1.964969166 2.891285198 10.180419192
> > O 0.161171333 1.556272289 2.824917886
> > O 4.259998151 4.423683062 -0.178526568
> > O -0.189553086 1.522287397 8.859773885
> > O 4.259961582 1.359052359 -0.178554899
> > O 0.161164446 4.226664225 2.824934335
> > O 2.018957009 2.891507734 1.492767964
> > O 4.166613897 4.413664075 5.769806402
> > O -0.189703892 4.260332563 8.859797066
> > O 4.166590767 1.369004036 5.769828856
> > O 6.177962870 2.891286125 6.999880416
> > O 7.954009032 4.251127250 -0.178988002
> > O 3.969676356 4.448133985 2.825068328
> > O 7.953980778 1.531548562 -0.178937042
> >
> > K_POINTS automatic
> > 4 4 1 0 0 0
> >
> > CELL_PARAMETERS angstrom
> > 8.07730000 0.00000000 0.00000000
> > 0.00000000 5.78220000 0.00000000
> > 0.00000000 0.00000000 25.70780000
> >
> >
> >
> > Thanks in advance
> >
> >
> > Regards
> >
> > Pallavi Bothra
> >
> > JNCASR, Bangalore
> >
> > India
> >
> >
> >
> >
> >
> >
> >
> >
> >
> >
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
>
> --
> Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
> ------------------------------
>
> Message: 4
> Date: Wed, 7 Jan 2015 11:31:03 +0100
> From: Paolo Giannozzi <paolo.giannozzi at uniud.it>
> Subject: Re: [Pw_forum] Magnetic moment values
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <1420626663.30680.42.camel at fe12lx.fisica.uniud.it>
> Content-Type: text/plain; charset="UTF-8"
>
> On Thu, 2015-01-01 at 21:47 +0000, Youssef Aharbil wrote:
>
>
> > when comparing the values of magnetic moments printed by the last SCF
> > cycle from pw.x and the polarization form projwfc.x , I realized
> > that's :
> >
> > 1-The values different seriously between one another
> >
> > 2-The sum of the magnetics moments from projwfc.x agree with the total
> > magnetization moment.
> > 3-The sum of the magnetics moments from pw.x don't agree with the
> > total magnetization moment.
> >
> > Can someone explain me Why?
>
> because they are computed in a different way
>
> Paolo
>
> > Below the outputs
> >
> >
> > Projwfc.x
> >
> > Lowdin Charges:
> >
> > Atom # 1: total charge = 13.3560, s = 2.3377, p = 7.0615, d
> > = 3.9568,
> > spin up = 6.6471, s = 1.1698,
> > spin up = 6.6471, p = 3.5293, pz= 1.1764,
> > px= 1.1764, py= 1.1764,
> > spin up = 6.6471, d = 1.9480, dz2= 0.4120,
> > dxz= 0.3747, dyz= 0.3747, dx2-y2= 0.4120, dxy= 0.3747,
> > spin down = 6.7089, s = 1.1679,
> > spin down = 6.7089, p = 3.5322, pz= 1.1774,
> > px= 1.1774, py= 1.1774,
> > spin down = 6.7089, d = 2.0087, dz2= 0.3995,
> > dxz= 0.4032, dyz= 0.4032, dx2-y2= 0.3995, dxy= 0.4032,
> > polarization = -0.0617, s = 0.0018, p = -0.0029, d
> > = -0.0607,
> > Atom # 2: total charge = 8.6873, s = 0.3333, p = 1.0208, d
> > = 7.3333,
> > spin up = 5.6434, s = 0.1712,
> > spin up = 5.6434, p = 0.5111, pz= 0.1704,
> > px= 0.1704, py= 0.1704,
> > spin up = 5.6434, d = 4.9611, dz2= 0.9929,
> > dxz= 0.9918, dyz= 0.9918, dx2-y2= 0.9929, dxy= 0.9918,
> > spin down = 3.0439, s = 0.1621,
> > spin down = 3.0439, p = 0.5097, pz= 0.1699,
> > px= 0.1699, py= 0.1699,
> > spin down = 3.0439, d = 2.3722, dz2= 0.1424,
> > dxz= 0.6958, dyz= 0.6958, dx2-y2= 0.1424, dxy= 0.6958,
> > polarization = 2.5995, s = 0.0091, p = 0.0014, d
> > = 2.5890,
> > Atom # 3: total charge = 8.3142, s = 1.9641, p = 6.3501, d
> > = 0.0000,
> > spin up = 4.1549, s = 0.9809,
> > spin up = 4.1549, p = 3.1740, pz= 1.0580,
> > px= 1.0580, py= 1.0580,
> > spin up = 4.1549, d = 0.0000, dz2= 0.0000,
> > dxz= 0.0000, dyz= 0.0000, dx2-y2= 0.0000, dxy= 0.0000,
> > spin down = 4.1593, s = 0.9832,
> > spin down = 4.1593, p = 3.1761, pz= 1.0587,
> > px= 1.0587, py= 1.0587,
> > spin down = 4.1593, d = 0.0000, dz2= 0.0000,
> > dxz= 0.0000, dyz= 0.0000, dx2-y2= 0.0000, dxy= 0.0000,
> > polarization = -0.0044, s = -0.0023, p = -0.0021, d
> > = 0.0000,
> > Atom # 4: total charge = 8.5059, s = 2.0182, p = 6.4877, d
> > = 0.0000,
> > spin up = 4.2496, s = 1.0078,
> > spin up = 4.2496, p = 3.2418, pz= 1.0806,
> > px= 1.0806, py= 1.0806,
> > spin up = 4.2496, d = 0.0000, dz2= 0.0000,
> > dxz= 0.0000, dyz= 0.0000, dx2-y2= 0.0000, dxy= 0.0000,
> > spin down = 4.2563, s = 1.0104,
> > spin down = 4.2563, p = 3.2459, pz= 1.0820,
> > px= 1.0820, py= 1.0820,
> > spin down = 4.2563, d = 0.0000, dz2= 0.0000,
> > dxz= 0.0000, dyz= 0.0000, dx2-y2= 0.0000, dxy= 0.0000,
> > polarization = -0.0067, s = -0.0026, p = -0.0041, d
> > = 0.0000,
> > Atom # 5: total charge = 6.6051, s = 1.6515, p = 4.9537, d
> > = 0.0000,
> > spin up = 3.3426, s = 0.8307,
> > spin up = 3.3426, p = 2.5118, pz= 0.8518,
> > px= 0.8082, py= 0.8518,
> > spin up = 3.3426, d = 0.0000, dz2= 0.0000,
> > dxz= 0.0000, dyz= 0.0000, dx2-y2= 0.0000, dxy= 0.0000,
> > spin down = 3.2625, s = 0.8207,
> > spin down = 3.2625, p = 2.4418, pz= 0.8326,
> > px= 0.7766, py= 0.8326,
> > spin down = 3.2625, d = 0.0000, dz2= 0.0000,
> > dxz= 0.0000, dyz= 0.0000, dx2-y2= 0.0000, dxy= 0.0000,
> > polarization = 0.0800, s = 0.0100, p = 0.0700, d
> > = 0.0000,
> > Atom # 6: total charge = 6.6051, s = 1.6515, p = 4.9537, d
> > = 0.0000,
> > spin up = 3.3426, s = 0.8307,
> > spin up = 3.3426, p = 2.5118, pz= 0.8518,
> > px= 0.8082, py= 0.8518,
> > spin up = 3.3426, d = 0.0000, dz2= 0.0000,
> > dxz= 0.0000, dyz= 0.0000, dx2-y2= 0.0000, dxy= 0.0000,
> > spin down = 3.2625, s = 0.8207,
> > spin down = 3.2625, p = 2.4418, pz= 0.8326,
> > px= 0.7766, py= 0.8326,
> > spin down = 3.2625, d = 0.0000, dz2= 0.0000,
> > dxz= 0.0000, dyz= 0.0000, dx2-y2= 0.0000, dxy= 0.0000,
> > polarization = 0.0800, s = 0.0100, p = 0.0700, d
> > = 0.0000,
> > Atom # 7: total charge = 6.6051, s = 1.6515, p = 4.9537, d
> > = 0.0000,
> > spin up = 3.3426, s = 0.8307,
> > spin up = 3.3426, p = 2.5118, pz= 0.8518,
> > px= 0.8518, py= 0.8082,
> > spin up = 3.3426, d = 0.0000, dz2= 0.0000,
> > dxz= 0.0000, dyz= 0.0000, dx2-y2= 0.0000, dxy= 0.0000,
> > spin down = 3.2625, s = 0.8207,
> > spin down = 3.2625, p = 2.4418, pz= 0.8326,
> > px= 0.8326, py= 0.7766,
> > spin down = 3.2625, d = 0.0000, dz2= 0.0000,
> > dxz= 0.0000, dyz= 0.0000, dx2-y2= 0.0000, dxy= 0.0000,
> > polarization = 0.0800, s = 0.0100, p = 0.0700, d
> > = 0.0000,
> > Atom # 8: total charge = 6.6051, s = 1.6515, p = 4.9537, d
> > = 0.0000,
> > spin up = 3.3426, s = 0.8307,
> > spin up = 3.3426, p = 2.5118, pz= 0.8518,
> > px= 0.8518, py= 0.8082,
> > spin up = 3.3426, d = 0.0000, dz2= 0.0000,
> > dxz= 0.0000, dyz= 0.0000, dx2-y2= 0.0000, dxy= 0.0000,
> > spin down = 3.2625, s = 0.8207,
> > spin down = 3.2625, p = 2.4418, pz= 0.8326,
> > px= 0.8326, py= 0.7766,
> > spin down = 3.2625, d = 0.0000, dz2= 0.0000,
> > dxz= 0.0000, dyz= 0.0000, dx2-y2= 0.0000, dxy= 0.0000,
> > polarization = 0.0800, s = 0.0100, p = 0.0700, d
> > = 0.0000,
> > Atom # 9: total charge = 6.6051, s = 1.6515, p = 4.9537, d
> > = 0.0000,
> > spin up = 3.3426, s = 0.8307,
> > spin up = 3.3426, p = 2.5118, pz= 0.8082,
> > px= 0.8518, py= 0.8518,
> > spin up = 3.3426, d = 0.0000, dz2= 0.0000,
> > dxz= 0.0000, dyz= 0.0000, dx2-y2= 0.0000, dxy= 0.0000,
> > spin down = 3.2625, s = 0.8207,
> > spin down = 3.2625, p = 2.4418, pz= 0.7766,
> > px= 0.8326, py= 0.8326,
> > spin down = 3.2625, d = 0.0000, dz2= 0.0000,
> > dxz= 0.0000, dyz= 0.0000, dx2-y2= 0.0000, dxy= 0.0000,
> > polarization = 0.0800, s = 0.0100, p = 0.0700, d
> > = 0.0000,
> > Atom # 10: total charge = 6.6051, s = 1.6515, p = 4.9537, d
> > = 0.0000,
> > spin up = 3.3426, s = 0.8307,
> > spin up = 3.3426, p = 2.5118, pz= 0.8082,
> > px= 0.8518, py= 0.8518,
> > spin up = 3.3426, d = 0.0000, dz2= 0.0000,
> > dxz= 0.0000, dyz= 0.0000, dx2-y2= 0.0000, dxy= 0.0000,
> > spin down = 3.2625, s = 0.8207,
> > spin down = 3.2625, p = 2.4418, pz= 0.7766,
> > px= 0.8326, py= 0.8326,
> > spin down = 3.2625, d = 0.0000, dz2= 0.0000,
> > dxz= 0.0000, dyz= 0.0000, dx2-y2= 0.0000, dxy= 0.0000,
> > polarization = 0.0800, s = 0.0100, p = 0.0700, d
> > = 0.0000,
> > Spilling Parameter: 0.0064
> >
> >
> >
> >
> >
> > From pw.x
> >
> > total magnetization = 3.00 Bohr mag/cell
> > absolute magnetization = 3.18 Bohr mag/cell
> >
> > iteration # 13 ecut= 47.00 Ry beta=0.50
> > Davidson diagonalization with overlap
> > ethr = 8.77E-11, avg # of iterations = 3.1
> >
> > negative rho (up, down): 2.380E-05 2.199E-05
> >
> > Magnetic moment per site:
> > atom: 1 charge: 8.2883 magn: -0.0139 constr:
> > 0.0000
> > atom: 2 charge: 6.6118 magn: 2.5332 constr:
> > 0.0000
> > atom: 3 charge: 6.8753 magn: -0.0027 constr:
> > 0.0000
> > atom: 4 charge: 7.6743 magn: -0.0029 constr:
> > 0.0000
> > atom: 5 charge: 5.2873 magn: 0.0670 constr:
> > 0.0000
> > atom: 6 charge: 5.2873 magn: 0.0670 constr:
> > 0.0000
> > atom: 7 charge: 5.2873 magn: 0.0670 constr:
> > 0.0000
> > atom: 8 charge: 5.2873 magn: 0.0670 constr:
> > 0.0000
> > atom: 9 charge: 5.2873 magn: 0.0670 constr:
> > 0.0000
> > atom: 10 charge: 5.2873 magn: 0.0670 constr:
> > 0.0000
> >
> >
> >
> >
> > Thank you in advance.
> >
> > Youssef Aharbil
> >
> > PhD
> >
> > Laboratory of Physics and Chemistry of Material
> >
> > Morocco
> >
> >
> >
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
>
> --
> Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
> ------------------------------
>
> Message: 5
> Date: Wed, 7 Jan 2015 11:37:41 +0100
> From: Paolo Giannozzi <paolo.giannozzi at uniud.it>
> Subject: Re: [Pw_forum] error occured
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <1420627061.30680.44.camel at fe12lx.fisica.uniud.it>
> Content-Type: text/plain; charset="UTF-8"
>
> On Tue, 2014-12-30 at 20:17 +0900, BhattMahesh Datt wrote:
>
> > nat = 9
>
> nine atoms
>
> > Be 0.000000000 -0.288675135 4.359667099
> > Be 0.000000000 0.288675135 3.548485449
> > Be 0.000000000 -0.288675135 2.754655986
> > Be 0.000000000 ! ; 0.2886755135 1.965554700
> > Be 0.000000000 0.288675135 1.965554700
> > Be 0.000000000 -0.288675135 1.178901500
> > Be 0.000000000 0.288675135 0.392919700
> > Be 0.000000000 -0.288675135 -0.392919700
> > Be 0.000000000 0.2886755135 -1.178901500
> > Be 0.000000000 -0.288675135 -1.965554700
> > Be 0.000000000 0.288675135 -2.754655986
> > Be 0.000000000 ! -0.288675135 3.548485449
> > Be 0.000000000 0.288675135 -4.359667099
>
> thirteen atoms?
>
> Paolo
>
> --
> Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
> 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://pwscf.org/mailman/listinfo/pw_forum
>
> End of Pw_forum Digest, Vol 90, Issue 7
> ***************************************
>
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