<div dir="ltr"><div><div><div><div><div><div>Dear Prof. Giannozzi,<br></div> I read the <a href="http://www.quantum-espresso.org/forum/#2.0" target="_blank">http://www.quantum-espresso.org/forum/#2.0</a>.<br></div>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.<br></div>Please suggest me what should I do because after reading the forum also, I am not very sure what to do ?<br><br></div>Thanks in advance<br><br></div>Regards<br></div>Pallavi <br></div><div class="gmail_extra"><br><div class="gmail_quote">On Wed, Jan 7, 2015 at 4:30 PM, <span dir="ltr"><<a href="mailto:pw_forum-request@pwscf.org" target="_blank">pw_forum-request@pwscf.org</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Send Pw_forum mailing list submissions to<br>
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Today's Topics:<br>
<br>
1. Re: How does PDOS projection define xyz directions<br>
(Gabriele Sclauzero)<br>
2. Fwd: error message while DFT+U calculation (Pallavi Bothra)<br>
3. Re: Fwd: error message while DFT+U calculation (Paolo Giannozzi)<br>
4. Re: Magnetic moment values (Paolo Giannozzi)<br>
5. Re: error occured (Paolo Giannozzi)<br>
<br>
<br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Tue, 6 Jan 2015 15:10:12 +0100<br>
From: Gabriele Sclauzero <<a href="mailto:gabriele.sclauzero@gmail.com">gabriele.sclauzero@gmail.com</a>><br>
Subject: Re: [Pw_forum] How does PDOS projection define xyz directions<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:D5390090-713F-44D4-96ED-C56D3CFE8CAD@gmail.com">D5390090-713F-44D4-96ED-C56D3CFE8CAD@gmail.com</a>><br>
Content-Type: text/plain; charset="windows-1252"<br>
<br>
<br>
> I'm thinking why different cell type can make such big difference in PDOS distributions.<br>
><br>
> I guess the "x, y, z" directions defined by projwfc.x in PDOS projection is "cell vector-<br>
><br>
> dependent". In cubic Fe3O4, all the six Fe-O bonds around octahedral Fe are parallel<br>
><br>
> to one of the a, b and c cell vectors. So the "x, y, z" in PDOS projection happen to be the<br>
><br>
> same with the "x, y, z" in Fe crystal field splitting. But in hexagonal Fe3O4, all of the<br>
><br>
> octahedral Fe-O bonds are off the cell vectors. So the default "x, y, z" in projection are no<br>
><br>
> longer the same as those that we are looking for on octahedral Fe sites.<br>
><br>
><br>
<br>
Your explanation is somehow right. The spherical harmonics are built in a standard way.<br>
So, for instance, d_xz is ?mainly? in the xz plain, etc.<br>
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 <a href="http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#idp82000" target="_blank">http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#idp82000</a> ).<br>
The easiest thing to do is to use ibrav=0 and specify the crystal axes such that the unit cell has the desired orientation.<br>
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.<br>
><br>
> So now I'm thinking how to change the way the projwfc.x does the projection. Because<br>
><br>
> Fe3O4 is just a test for us. We are actually focusing on hematite Fe2O3, which can only<br>
><br>
> be presented by hexagonal (or rhombohedral) cell where all the Fe-O are off the cell<br>
><br>
> vectors. I found that there is something wrong with the eg and t2g PDOS but don't know<br>
><br>
> how to correct it. There seems to be a file called ".../flib/ylmr2.f90". Is this the one<br>
><br>
> controlling projection directions? Or is there any other way that we can let projwfc.x does<br>
><br>
> the PDOS projection along the directions that we really want?<br>
><br>
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.<br>
In this simple case it?s enough to rotate the cell using ibrav=0, so I would suggest to try this solution first.<br>
<br>
HTH<br>
<br>
GS<br>
<br>
<br>
> Sai Ramadugu<br>
><br>
> University of Iowa<br>
><br>
> <mag_pdos_hex.png><mag_pdos_cub.png>_______________________________________________<br>
> Pw_forum mailing list<br>
> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
<br>
<br>
Dr. Gabriele Sclauzero<br>
Materials Theory (D_MATL)<br>
ETH Zurich, HIT G 43.2<br>
Wolfgang-Pauli-Str. 27<br>
8093 Z?rich, Switzerland<br>
<br>
Phone +41 44 633 94 10<br>
Fax +41 44 633 14 59<br>
<a href="mailto:gabriele.sclauzero@mat.ethz.ch">gabriele.sclauzero@mat.ethz.ch</a><br>
<a href="http://www.theory.mat.ethz.ch/people/postdocs/gsclauze" target="_blank">www.theory.mat.ethz.ch/people/postdocs/gsclauze</a><br>
<br>
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<br>
Message: 2<br>
Date: Wed, 7 Jan 2015 00:24:57 +0530<br>
From: Pallavi Bothra <<a href="mailto:pallavi.bothra43@gmail.com">pallavi.bothra43@gmail.com</a>><br>
Subject: [Pw_forum] Fwd: error message while DFT+U calculation<br>
To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
Message-ID:<br>
<CAMULvuKMpDBPskBTsM=<a href="mailto:Q9P6K96KQ%2BsUvk_T1tQmKeGNVCti6wQ@mail.gmail.com">Q9P6K96KQ+sUvk_T1tQmKeGNVCti6wQ@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear all,<br>
I am getting the following errors while optimising Co3O4 :<br>
In one machine (128 core):<br>
rank 53 in job 1 node28_53016 caused collective abort of all ranks<br>
exit status of rank 53: killed by signal 9<br>
rank 53 in job 1 node28_53016 caused collective abort of all ranks<br>
exit status of rank 53: killed by signal 9<br>
<br>
In another machine (64 core):<br>
exe: Rank 0:12: MPI_Allreduce: Message truncated<br>
exe: Rank 0:24: MPI_Allreduce: Message truncated<br>
exe: Rank 0:4: MPI_Allreduce: Message truncated<br>
forrtl: error (78): process killed (SIGTERM)<br>
Image PC Routine Line Source<br>
libmpi.so.1 00002B75B41AD23A Unknown Unknown Unknown<br>
srun: error: n33: task12: Exited with exit code 14<br>
forrtl: error (78): process killed (SIGTERM)<br>
Image PC Routine Line Source<br>
libmpi.so.1 00002AFE1337523A Unknown Unknown Unknown<br>
srun: Job Failed<br>
<br>
This is my input file:&CONTROL<br>
calculation = 'relax' ,<br>
restart_mode = 'from_scratch' ,<br>
prefix = 'Co3O4_A_mag_dipole' ,<br>
outdir = './temp_Co3O4_A_mag_dipole_U_2' ,<br>
pseudo_dir = '/sfs3/home/pallavi/pseudo' ,<br>
nstep = 1000<br>
tefield = .true.<br>
dipfield = .true.<br>
wf_collect = .true.<br>
disk_io = 'low'<br>
/<br>
&SYSTEM<br>
ibrav = 0<br>
celldm(1) = 1.8903591<br>
nat = 54,<br>
ntyp = 3,<br>
ecutwfc = 35 ,<br>
ecutrho = 350 ,<br>
occupations = 'smearing' ,<br>
degauss = 0.01 ,<br>
smearing = 'marzari-vanderbilt' ,<br>
nspin = 2<br>
starting_magnetization(1) = 0.5<br>
starting_magnetization(2) = -0.5<br>
lda_plus_u = .true.<br>
lda_plus_u_kind = 0.0D<br>
Hubbard_U(1) = 5.9<br>
Hubbard_U(2) = 5.9<br>
U_projection_type = 'atomic'<br>
nbnd = 250<br>
edir = 3<br>
emaxpos = 0.70<br>
eopreg = 0.1<br>
eamp = 0.0D<br>
/<br>
&ELECTRONS<br>
electron_maxstep = 500<br>
conv_thr = 1.D-5<br>
mixing_mode = 'plain'<br>
mixing_beta = 0.1<br>
/<br>
<br>
&ION<br>
upscale = 100<br>
/<br>
<br>
ATOMIC_SPECIES<br>
Co1 58.9332 Co.pbe-nd-rrkjus.UPF<br>
Co2 58.9332 Co.pbe-nd-rrkjus.UPF<br>
O 15.9994 O.pbe-rrkjus.UPF<br>
ATOMIC_POSITIONS angstrom<br>
Co1 0.766881450 -0.000719600 0.191954494<br>
Co1 1.070544195 -0.000721188 5.845163997<br>
Co1 5.214059988 2.891328216 8.598548880<br>
Co1 5.026636594 2.891459731 2.859613191<br>
Co1 3.056228206 2.891356682 5.845809385<br>
Co1 7.184741091 -0.000610315 2.861542585<br>
Co1 6.989362509 -0.000716525 8.599193558<br>
Co1 3.367072046 2.891381189 0.193028561<br>
Co2 4.071351601 -0.000648264 4.300753317<br>
Co2 3.978784137 -0.000708191 10.076689789<br>
Co2 0.056860268 2.891408199 1.217360996<br>
Co2 0.049857596 2.891309367 7.262107970<br>
Co2 0.141576492 2.891347809 10.074856270<br>
Co2 4.075786233 -0.000652997 1.217894793<br>
Co2 4.075430630 -0.000756325 7.262985577<br>
Co1 2.065333719 4.337491005 2.852927536<br>
Co1 6.103325550 1.445302279 5.722710014<br>
Co1 6.103323794 4.337335504 5.722715243<br>
Co1 2.065353819 1.445501089 2.852925431<br>
Co1 2.061627926 4.337291039 8.898271336<br>
Co2 0.057148936 2.891422339 4.300330412<br>
Co1 6.106983036 1.445036039 -0.005310382<br>
Co1 2.061614380 1.445274355 8.898280291<br>
Co1 6.107010102 4.337721550 -0.005316066<br>
O 2.113360384 -0.000629662 1.492751875<br>
O 2.156825272 -0.000807256 7.487133875<br>
O 6.163599176 2.891321985 4.435086220<br>
O 6.161481836 2.891365178 1.346428796<br>
O 2.107845905 -0.000573285 4.192356939<br>
O 2.155602841 -0.000805557 10.180481430<br>
O 4.314739946 1.367827593 8.862360599<br>
O 8.040041066 4.261051501 5.769184823<br>
O 3.969694557 1.334788952 2.825077352<br>
O 8.040034971 1.521599145 5.769144351<br>
O 4.314771815 4.414827199 8.862415146<br>
O 1.968494047 2.891281204 7.486978412<br>
O 6.044694752 -0.000733067 4.435275309<br>
O 6.051784876 -0.000697288 1.347243172<br>
O 6.027389571 -0.000754260 6.999803668<br>
O 2.020796281 2.891555767 4.192420978<br>
O 1.964969166 2.891285198 10.180419192<br>
O 0.161171333 1.556272289 2.824917886<br>
O 4.259998151 4.423683062 -0.178526568<br>
O -0.189553086 1.522287397 8.859773885<br>
O 4.259961582 1.359052359 -0.178554899<br>
O 0.161164446 4.226664225 2.824934335<br>
O 2.018957009 2.891507734 1.492767964<br>
O 4.166613897 4.413664075 5.769806402<br>
O -0.189703892 4.260332563 8.859797066<br>
O 4.166590767 1.369004036 5.769828856<br>
O 6.177962870 2.891286125 6.999880416<br>
O 7.954009032 4.251127250 -0.178988002<br>
O 3.969676356 4.448133985 2.825068328<br>
O 7.953980778 1.531548562 -0.178937042<br>
<br>
K_POINTS automatic<br>
4 4 1 0 0 0<br>
<br>
CELL_PARAMETERS angstrom<br>
8.07730000 0.00000000 0.00000000<br>
0.00000000 5.78220000 0.00000000<br>
0.00000000 0.00000000 25.70780000<br>
<br>
<br>
Thanks in advance<br>
<br>
Regards<br>
Pallavi Bothra<br>
JNCASR, Bangalore<br>
India<br>
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<br>
Message: 3<br>
Date: Wed, 7 Jan 2015 11:13:45 +0100<br>
From: Paolo Giannozzi <<a href="mailto:paolo.giannozzi@uniud.it">paolo.giannozzi@uniud.it</a>><br>
Subject: Re: [Pw_forum] Fwd: error message while DFT+U calculation<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:1420625625.30680.35.camel@fe12lx.fisica.uniud.it">1420625625.30680.35.camel@fe12lx.fisica.uniud.it</a>><br>
Content-Type: text/plain; charset="UTF-8"<br>
<br>
Please read <a href="http://www.quantum-espresso.org/forum/#2.0" target="_blank">http://www.quantum-espresso.org/forum/#2.0</a><br>
The only way to figure out the origin of your problem<br>
is to run your input, which, in addition to containing<br>
errors, requires significant computer resources<br>
<br>
Paolo<br>
<br>
On Wed, 2015-01-07 at 00:24 +0530, Pallavi Bothra wrote:<br>
><br>
><br>
><br>
> Dear all,<br>
><br>
> I am getting the following errors while optimising<br>
> Co3O4 :<br>
> In one machine (128 core):<br>
> rank 53 in job 1 node28_53016 caused collective abort of all ranks<br>
> exit status of rank 53: killed by signal 9<br>
> rank 53 in job 1 node28_53016 caused collective abort of all ranks<br>
> exit status of rank 53: killed by signal 9<br>
><br>
><br>
> In another machine (64 core):<br>
> exe: Rank 0:12: MPI_Allreduce: Message truncated<br>
> exe: Rank 0:24: MPI_Allreduce: Message truncated<br>
> exe: Rank 0:4: MPI_Allreduce: Message truncated<br>
> forrtl: error (78): process killed (SIGTERM)<br>
> Image PC Routine Line<br>
> Source<br>
> libmpi.so.1 00002B75B41AD23A Unknown Unknown<br>
> Unknown<br>
> srun: error: n33: task12: Exited with exit code 14<br>
> forrtl: error (78): process killed (SIGTERM)<br>
> Image PC Routine Line<br>
> Source<br>
> libmpi.so.1 00002AFE1337523A Unknown Unknown<br>
> Unknown<br>
> srun: Job Failed<br>
><br>
><br>
> This is my input file:&CONTROL<br>
> calculation = 'relax' ,<br>
> restart_mode = 'from_scratch' ,<br>
> prefix = 'Co3O4_A_mag_dipole' ,<br>
> outdir = './temp_Co3O4_A_mag_dipole_U_2' ,<br>
> pseudo_dir = '/sfs3/home/pallavi/pseudo' ,<br>
> nstep = 1000<br>
> tefield = .true.<br>
> dipfield = .true.<br>
> wf_collect = .true.<br>
> disk_io = 'low'<br>
> /<br>
> &SYSTEM<br>
> ibrav = 0<br>
> celldm(1) = 1.8903591<br>
> nat = 54,<br>
> ntyp = 3,<br>
> ecutwfc = 35 ,<br>
> ecutrho = 350 ,<br>
> occupations = 'smearing' ,<br>
> degauss = 0.01 ,<br>
> smearing = 'marzari-vanderbilt' ,<br>
> nspin = 2<br>
> starting_magnetization(1) = 0.5<br>
> starting_magnetization(2) = -0.5<br>
> lda_plus_u = .true.<br>
> lda_plus_u_kind = 0.0D<br>
> Hubbard_U(1) = 5.9<br>
> Hubbard_U(2) = 5.9<br>
> U_projection_type = 'atomic'<br>
> nbnd = 250<br>
> edir = 3<br>
> emaxpos = 0.70<br>
> eopreg = 0.1<br>
> eamp = 0.0D<br>
> /<br>
> &ELECTRONS<br>
> electron_maxstep = 500<br>
> conv_thr = 1.D-5<br>
> mixing_mode = 'plain'<br>
> mixing_beta = 0.1<br>
> /<br>
><br>
> &ION<br>
> upscale = 100<br>
> /<br>
><br>
> ATOMIC_SPECIES<br>
> Co1 58.9332 Co.pbe-nd-rrkjus.UPF<br>
> Co2 58.9332 Co.pbe-nd-rrkjus.UPF<br>
> O 15.9994 O.pbe-rrkjus.UPF<br>
> ATOMIC_POSITIONS angstrom<br>
> Co1 0.766881450 -0.000719600 0.191954494<br>
> Co1 1.070544195 -0.000721188 5.845163997<br>
> Co1 5.214059988 2.891328216 8.598548880<br>
> Co1 5.026636594 2.891459731 2.859613191<br>
> Co1 3.056228206 2.891356682 5.845809385<br>
> Co1 7.184741091 -0.000610315 2.861542585<br>
> Co1 6.989362509 -0.000716525 8.599193558<br>
> Co1 3.367072046 2.891381189 0.193028561<br>
> Co2 4.071351601 -0.000648264 4.300753317<br>
> Co2 3.978784137 -0.000708191 10.076689789<br>
> Co2 0.056860268 2.891408199 1.217360996<br>
> Co2 0.049857596 2.891309367 7.262107970<br>
> Co2 0.141576492 2.891347809 10.074856270<br>
> Co2 4.075786233 -0.000652997 1.217894793<br>
> Co2 4.075430630 -0.000756325 7.262985577<br>
> Co1 2.065333719 4.337491005 2.852927536<br>
> Co1 6.103325550 1.445302279 5.722710014<br>
> Co1 6.103323794 4.337335504 5.722715243<br>
> Co1 2.065353819 1.445501089 2.852925431<br>
> Co1 2.061627926 4.337291039 8.898271336<br>
> Co2 0.057148936 2.891422339 4.300330412<br>
> Co1 6.106983036 1.445036039 -0.005310382<br>
> Co1 2.061614380 1.445274355 8.898280291<br>
> Co1 6.107010102 4.337721550 -0.005316066<br>
> O 2.113360384 -0.000629662 1.492751875<br>
> O 2.156825272 -0.000807256 7.487133875<br>
> O 6.163599176 2.891321985 4.435086220<br>
> O 6.161481836 2.891365178 1.346428796<br>
> O 2.107845905 -0.000573285 4.192356939<br>
> O 2.155602841 -0.000805557 10.180481430<br>
> O 4.314739946 1.367827593 8.862360599<br>
> O 8.040041066 4.261051501 5.769184823<br>
> O 3.969694557 1.334788952 2.825077352<br>
> O 8.040034971 1.521599145 5.769144351<br>
> O 4.314771815 4.414827199 8.862415146<br>
> O 1.968494047 2.891281204 7.486978412<br>
> O 6.044694752 -0.000733067 4.435275309<br>
> O 6.051784876 -0.000697288 1.347243172<br>
> O 6.027389571 -0.000754260 6.999803668<br>
> O 2.020796281 2.891555767 4.192420978<br>
> O 1.964969166 2.891285198 10.180419192<br>
> O 0.161171333 1.556272289 2.824917886<br>
> O 4.259998151 4.423683062 -0.178526568<br>
> O -0.189553086 1.522287397 8.859773885<br>
> O 4.259961582 1.359052359 -0.178554899<br>
> O 0.161164446 4.226664225 2.824934335<br>
> O 2.018957009 2.891507734 1.492767964<br>
> O 4.166613897 4.413664075 5.769806402<br>
> O -0.189703892 4.260332563 8.859797066<br>
> O 4.166590767 1.369004036 5.769828856<br>
> O 6.177962870 2.891286125 6.999880416<br>
> O 7.954009032 4.251127250 -0.178988002<br>
> O 3.969676356 4.448133985 2.825068328<br>
> O 7.953980778 1.531548562 -0.178937042<br>
><br>
> K_POINTS automatic<br>
> 4 4 1 0 0 0<br>
><br>
> CELL_PARAMETERS angstrom<br>
> 8.07730000 0.00000000 0.00000000<br>
> 0.00000000 5.78220000 0.00000000<br>
> 0.00000000 0.00000000 25.70780000<br>
><br>
><br>
><br>
> Thanks in advance<br>
><br>
><br>
> Regards<br>
><br>
> Pallavi Bothra<br>
><br>
> JNCASR, Bangalore<br>
><br>
> India<br>
><br>
><br>
><br>
><br>
><br>
><br>
><br>
><br>
><br>
><br>
><br>
> _______________________________________________<br>
> Pw_forum mailing list<br>
> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
<br>
--<br>
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
<br>
<br>
<br>
------------------------------<br>
<br>
Message: 4<br>
Date: Wed, 7 Jan 2015 11:31:03 +0100<br>
From: Paolo Giannozzi <<a href="mailto:paolo.giannozzi@uniud.it">paolo.giannozzi@uniud.it</a>><br>
Subject: Re: [Pw_forum] Magnetic moment values<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:1420626663.30680.42.camel@fe12lx.fisica.uniud.it">1420626663.30680.42.camel@fe12lx.fisica.uniud.it</a>><br>
Content-Type: text/plain; charset="UTF-8"<br>
<br>
On Thu, 2015-01-01 at 21:47 +0000, Youssef Aharbil wrote:<br>
<br>
<br>
> when comparing the values of magnetic moments printed by the last SCF<br>
> cycle from pw.x and the polarization form projwfc.x , I realized<br>
> that's :<br>
><br>
> 1-The values different seriously between one another<br>
><br>
> 2-The sum of the magnetics moments from projwfc.x agree with the total<br>
> magnetization moment.<br>
> 3-The sum of the magnetics moments from pw.x don't agree with the<br>
> total magnetization moment.<br>
><br>
> Can someone explain me Why?<br>
<br>
because they are computed in a different way<br>
<br>
Paolo<br>
<br>
> Below the outputs<br>
><br>
><br>
> Projwfc.x<br>
><br>
> Lowdin Charges:<br>
><br>
> Atom # 1: total charge = 13.3560, s = 2.3377, p = 7.0615, d<br>
> = 3.9568,<br>
> spin up = 6.6471, s = 1.1698,<br>
> spin up = 6.6471, p = 3.5293, pz= 1.1764,<br>
> px= 1.1764, py= 1.1764,<br>
> spin up = 6.6471, d = 1.9480, dz2= 0.4120,<br>
> dxz= 0.3747, dyz= 0.3747, dx2-y2= 0.4120, dxy= 0.3747,<br>
> spin down = 6.7089, s = 1.1679,<br>
> spin down = 6.7089, p = 3.5322, pz= 1.1774,<br>
> px= 1.1774, py= 1.1774,<br>
> spin down = 6.7089, d = 2.0087, dz2= 0.3995,<br>
> dxz= 0.4032, dyz= 0.4032, dx2-y2= 0.3995, dxy= 0.4032,<br>
> polarization = -0.0617, s = 0.0018, p = -0.0029, d<br>
> = -0.0607,<br>
> Atom # 2: total charge = 8.6873, s = 0.3333, p = 1.0208, d<br>
> = 7.3333,<br>
> spin up = 5.6434, s = 0.1712,<br>
> spin up = 5.6434, p = 0.5111, pz= 0.1704,<br>
> px= 0.1704, py= 0.1704,<br>
> spin up = 5.6434, d = 4.9611, dz2= 0.9929,<br>
> dxz= 0.9918, dyz= 0.9918, dx2-y2= 0.9929, dxy= 0.9918,<br>
> spin down = 3.0439, s = 0.1621,<br>
> spin down = 3.0439, p = 0.5097, pz= 0.1699,<br>
> px= 0.1699, py= 0.1699,<br>
> spin down = 3.0439, d = 2.3722, dz2= 0.1424,<br>
> dxz= 0.6958, dyz= 0.6958, dx2-y2= 0.1424, dxy= 0.6958,<br>
> polarization = 2.5995, s = 0.0091, p = 0.0014, d<br>
> = 2.5890,<br>
> Atom # 3: total charge = 8.3142, s = 1.9641, p = 6.3501, d<br>
> = 0.0000,<br>
> spin up = 4.1549, s = 0.9809,<br>
> spin up = 4.1549, p = 3.1740, pz= 1.0580,<br>
> px= 1.0580, py= 1.0580,<br>
> spin up = 4.1549, d = 0.0000, dz2= 0.0000,<br>
> dxz= 0.0000, dyz= 0.0000, dx2-y2= 0.0000, dxy= 0.0000,<br>
> spin down = 4.1593, s = 0.9832,<br>
> spin down = 4.1593, p = 3.1761, pz= 1.0587,<br>
> px= 1.0587, py= 1.0587,<br>
> spin down = 4.1593, d = 0.0000, dz2= 0.0000,<br>
> dxz= 0.0000, dyz= 0.0000, dx2-y2= 0.0000, dxy= 0.0000,<br>
> polarization = -0.0044, s = -0.0023, p = -0.0021, d<br>
> = 0.0000,<br>
> Atom # 4: total charge = 8.5059, s = 2.0182, p = 6.4877, d<br>
> = 0.0000,<br>
> spin up = 4.2496, s = 1.0078,<br>
> spin up = 4.2496, p = 3.2418, pz= 1.0806,<br>
> px= 1.0806, py= 1.0806,<br>
> spin up = 4.2496, d = 0.0000, dz2= 0.0000,<br>
> dxz= 0.0000, dyz= 0.0000, dx2-y2= 0.0000, dxy= 0.0000,<br>
> spin down = 4.2563, s = 1.0104,<br>
> spin down = 4.2563, p = 3.2459, pz= 1.0820,<br>
> px= 1.0820, py= 1.0820,<br>
> spin down = 4.2563, d = 0.0000, dz2= 0.0000,<br>
> dxz= 0.0000, dyz= 0.0000, dx2-y2= 0.0000, dxy= 0.0000,<br>
> polarization = -0.0067, s = -0.0026, p = -0.0041, d<br>
> = 0.0000,<br>
> Atom # 5: total charge = 6.6051, s = 1.6515, p = 4.9537, d<br>
> = 0.0000,<br>
> spin up = 3.3426, s = 0.8307,<br>
> spin up = 3.3426, p = 2.5118, pz= 0.8518,<br>
> px= 0.8082, py= 0.8518,<br>
> spin up = 3.3426, d = 0.0000, dz2= 0.0000,<br>
> dxz= 0.0000, dyz= 0.0000, dx2-y2= 0.0000, dxy= 0.0000,<br>
> spin down = 3.2625, s = 0.8207,<br>
> spin down = 3.2625, p = 2.4418, pz= 0.8326,<br>
> px= 0.7766, py= 0.8326,<br>
> spin down = 3.2625, d = 0.0000, dz2= 0.0000,<br>
> dxz= 0.0000, dyz= 0.0000, dx2-y2= 0.0000, dxy= 0.0000,<br>
> polarization = 0.0800, s = 0.0100, p = 0.0700, d<br>
> = 0.0000,<br>
> Atom # 6: total charge = 6.6051, s = 1.6515, p = 4.9537, d<br>
> = 0.0000,<br>
> spin up = 3.3426, s = 0.8307,<br>
> spin up = 3.3426, p = 2.5118, pz= 0.8518,<br>
> px= 0.8082, py= 0.8518,<br>
> spin up = 3.3426, d = 0.0000, dz2= 0.0000,<br>
> dxz= 0.0000, dyz= 0.0000, dx2-y2= 0.0000, dxy= 0.0000,<br>
> spin down = 3.2625, s = 0.8207,<br>
> spin down = 3.2625, p = 2.4418, pz= 0.8326,<br>
> px= 0.7766, py= 0.8326,<br>
> spin down = 3.2625, d = 0.0000, dz2= 0.0000,<br>
> dxz= 0.0000, dyz= 0.0000, dx2-y2= 0.0000, dxy= 0.0000,<br>
> polarization = 0.0800, s = 0.0100, p = 0.0700, d<br>
> = 0.0000,<br>
> Atom # 7: total charge = 6.6051, s = 1.6515, p = 4.9537, d<br>
> = 0.0000,<br>
> spin up = 3.3426, s = 0.8307,<br>
> spin up = 3.3426, p = 2.5118, pz= 0.8518,<br>
> px= 0.8518, py= 0.8082,<br>
> spin up = 3.3426, d = 0.0000, dz2= 0.0000,<br>
> dxz= 0.0000, dyz= 0.0000, dx2-y2= 0.0000, dxy= 0.0000,<br>
> spin down = 3.2625, s = 0.8207,<br>
> spin down = 3.2625, p = 2.4418, pz= 0.8326,<br>
> px= 0.8326, py= 0.7766,<br>
> spin down = 3.2625, d = 0.0000, dz2= 0.0000,<br>
> dxz= 0.0000, dyz= 0.0000, dx2-y2= 0.0000, dxy= 0.0000,<br>
> polarization = 0.0800, s = 0.0100, p = 0.0700, d<br>
> = 0.0000,<br>
> Atom # 8: total charge = 6.6051, s = 1.6515, p = 4.9537, d<br>
> = 0.0000,<br>
> spin up = 3.3426, s = 0.8307,<br>
> spin up = 3.3426, p = 2.5118, pz= 0.8518,<br>
> px= 0.8518, py= 0.8082,<br>
> spin up = 3.3426, d = 0.0000, dz2= 0.0000,<br>
> dxz= 0.0000, dyz= 0.0000, dx2-y2= 0.0000, dxy= 0.0000,<br>
> spin down = 3.2625, s = 0.8207,<br>
> spin down = 3.2625, p = 2.4418, pz= 0.8326,<br>
> px= 0.8326, py= 0.7766,<br>
> spin down = 3.2625, d = 0.0000, dz2= 0.0000,<br>
> dxz= 0.0000, dyz= 0.0000, dx2-y2= 0.0000, dxy= 0.0000,<br>
> polarization = 0.0800, s = 0.0100, p = 0.0700, d<br>
> = 0.0000,<br>
> Atom # 9: total charge = 6.6051, s = 1.6515, p = 4.9537, d<br>
> = 0.0000,<br>
> spin up = 3.3426, s = 0.8307,<br>
> spin up = 3.3426, p = 2.5118, pz= 0.8082,<br>
> px= 0.8518, py= 0.8518,<br>
> spin up = 3.3426, d = 0.0000, dz2= 0.0000,<br>
> dxz= 0.0000, dyz= 0.0000, dx2-y2= 0.0000, dxy= 0.0000,<br>
> spin down = 3.2625, s = 0.8207,<br>
> spin down = 3.2625, p = 2.4418, pz= 0.7766,<br>
> px= 0.8326, py= 0.8326,<br>
> spin down = 3.2625, d = 0.0000, dz2= 0.0000,<br>
> dxz= 0.0000, dyz= 0.0000, dx2-y2= 0.0000, dxy= 0.0000,<br>
> polarization = 0.0800, s = 0.0100, p = 0.0700, d<br>
> = 0.0000,<br>
> Atom # 10: total charge = 6.6051, s = 1.6515, p = 4.9537, d<br>
> = 0.0000,<br>
> spin up = 3.3426, s = 0.8307,<br>
> spin up = 3.3426, p = 2.5118, pz= 0.8082,<br>
> px= 0.8518, py= 0.8518,<br>
> spin up = 3.3426, d = 0.0000, dz2= 0.0000,<br>
> dxz= 0.0000, dyz= 0.0000, dx2-y2= 0.0000, dxy= 0.0000,<br>
> spin down = 3.2625, s = 0.8207,<br>
> spin down = 3.2625, p = 2.4418, pz= 0.7766,<br>
> px= 0.8326, py= 0.8326,<br>
> spin down = 3.2625, d = 0.0000, dz2= 0.0000,<br>
> dxz= 0.0000, dyz= 0.0000, dx2-y2= 0.0000, dxy= 0.0000,<br>
> polarization = 0.0800, s = 0.0100, p = 0.0700, d<br>
> = 0.0000,<br>
> Spilling Parameter: 0.0064<br>
><br>
><br>
><br>
><br>
><br>
> From pw.x<br>
><br>
> total magnetization = 3.00 Bohr mag/cell<br>
> absolute magnetization = 3.18 Bohr mag/cell<br>
><br>
> iteration # 13 ecut= 47.00 Ry beta=0.50<br>
> Davidson diagonalization with overlap<br>
> ethr = 8.77E-11, avg # of iterations = 3.1<br>
><br>
> negative rho (up, down): 2.380E-05 2.199E-05<br>
><br>
> Magnetic moment per site:<br>
> atom: 1 charge: 8.2883 magn: -0.0139 constr:<br>
> 0.0000<br>
> atom: 2 charge: 6.6118 magn: 2.5332 constr:<br>
> 0.0000<br>
> atom: 3 charge: 6.8753 magn: -0.0027 constr:<br>
> 0.0000<br>
> atom: 4 charge: 7.6743 magn: -0.0029 constr:<br>
> 0.0000<br>
> atom: 5 charge: 5.2873 magn: 0.0670 constr:<br>
> 0.0000<br>
> atom: 6 charge: 5.2873 magn: 0.0670 constr:<br>
> 0.0000<br>
> atom: 7 charge: 5.2873 magn: 0.0670 constr:<br>
> 0.0000<br>
> atom: 8 charge: 5.2873 magn: 0.0670 constr:<br>
> 0.0000<br>
> atom: 9 charge: 5.2873 magn: 0.0670 constr:<br>
> 0.0000<br>
> atom: 10 charge: 5.2873 magn: 0.0670 constr:<br>
> 0.0000<br>
><br>
><br>
><br>
><br>
> Thank you in advance.<br>
><br>
> Youssef Aharbil<br>
><br>
> PhD<br>
><br>
> Laboratory of Physics and Chemistry of Material<br>
><br>
> Morocco<br>
><br>
><br>
><br>
><br>
> _______________________________________________<br>
> Pw_forum mailing list<br>
> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
<br>
--<br>
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
<br>
<br>
<br>
------------------------------<br>
<br>
Message: 5<br>
Date: Wed, 7 Jan 2015 11:37:41 +0100<br>
From: Paolo Giannozzi <<a href="mailto:paolo.giannozzi@uniud.it">paolo.giannozzi@uniud.it</a>><br>
Subject: Re: [Pw_forum] error occured<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:1420627061.30680.44.camel@fe12lx.fisica.uniud.it">1420627061.30680.44.camel@fe12lx.fisica.uniud.it</a>><br>
Content-Type: text/plain; charset="UTF-8"<br>
<br>
On Tue, 2014-12-30 at 20:17 +0900, BhattMahesh Datt wrote:<br>
<br>
> nat = 9<br>
<br>
nine atoms<br>
<br>
> Be 0.000000000 -0.288675135 4.359667099<br>
> Be 0.000000000 0.288675135 3.548485449<br>
> Be 0.000000000 -0.288675135 2.754655986<br>
> Be 0.000000000 ! ; 0.2886755135 1.965554700<br>
> Be 0.000000000 0.288675135 1.965554700<br>
> Be 0.000000000 -0.288675135 1.178901500<br>
> Be 0.000000000 0.288675135 0.392919700<br>
> Be 0.000000000 -0.288675135 -0.392919700<br>
> Be 0.000000000 0.2886755135 -1.178901500<br>
> Be 0.000000000 -0.288675135 -1.965554700<br>
> Be 0.000000000 0.288675135 -2.754655986<br>
> Be 0.000000000 ! -0.288675135 3.548485449<br>
> Be 0.000000000 0.288675135 -4.359667099<br>
<br>
thirteen atoms?<br>
<br>
Paolo<br>
<br>
--<br>
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
<br>
<br>
<br>
------------------------------<br>
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End of Pw_forum Digest, Vol 90, Issue 7<br>
***************************************<br>
</blockquote></div><br></div>