I have proceeded with the supercell which is giving correct DOS. Here is the value of total magnetizatin from the scf.out file without relaxation.
!??? total energy????????????? = -1494.09037638 Ry ???? Harris-Foulkes estimate?? = -1494.09037639 Ry ???? estimated scf accuracy??? <??????? 6.7E-09 Ry ???? The total energy is the sum of the following terms: ???? one-electron contribution =?? 257.19918198 Ry ???? hartree contribution????? =?? 202.08158140 Ry ???? xc contribution?????????? =? -548.49776710 Ry ???? ewald contribution??????? = -1404.85946098 Ry ???? smearing contrib. (-TS)?? =??? -0.01391169 Ry ???? total magnetization?????? =???? 1.02 Bohr mag/cell ???? absolute magnetization??? =???? 1.12 Bohr mag/cell ???? convergence has been achieved in? 17 iterations ------------------------------------------------------------------------ Here is the portion of the file *.pdos.out? without relaxation ?Atom #?? 1: total charge =? 14.3653, s =? 2.4622, p =? 6.8403, d =? 5.0628, ???????????????? spin up????? =?? 7.7466, s =? 1.2349, p =? 3.4229, d =? 3.0889, ???????????????? spin down??? =?? 6.6187, s =? 1.2274, p =? 3.4174, d =? 1.9739, ???????????????? polarization =?? 1.1279, s =? 0.0075, p =? 0.0054, d =? 1.1150, ???? Atom #?? 2: total charge =?? 2.9244, s =? 0.8587, p =? 2.0656, d =? 0.0000, ???????????????? spin up????? =?? 1.4798, s =? 0.4351, p =? 1.0446, d =? 0.0000, ???????????????? spin down??? =?? 1.4446, s =? 0.4236, p =? 1.0210, d =? 0.0000, ???????????????? polarization =?? 0.0352, s =? 0.0115, p =? 0.0236, d =? 0.0000, ???? Atom #?? 3: total charge =?? 2.9244, s =? 0.8587, p =? 2.0656, d =? 0.0000, ???????????????? spin up????? =?? 1.4798, s =? 0.4351, p =? 1.0446, d =? 0.0000, ???????????????? spin down??? =?? 1.4446, s =? 0.4236, p =? 1.0210, d =? 0.0000, ???????????????? polarization =?? 0.0352, s =? 0.0115, p =? 0.0236, d =? 0.0000, ----------------------------------------------------------------------------------------------------------------- As you can see atom number 1(this is the impurity) is showing a local magnetic moment. Now, below i add portions of the same two files from with relaxation calculations. !??? total energy????????????? = -1494.15610974 Ry ???? Harris-Foulkes estimate?? = -1494.15610974 Ry ???? estimated scf accuracy??? <??????? 1.9E-10 Ry ???? The total energy is the sum of the following terms: ???? one-electron contribution =?? 270.52901167 Ry ???? hartree contribution????? =?? 195.52169853 Ry ???? xc contribution?????????? =? -548.43270406 Ry ???? ewald contribution??????? = -1411.76028316 Ry ???? smearing contrib. (-TS)?? =??? -0.01383273 Ry ???? total magnetization?????? =???? 1.13 Bohr mag/cell ???? absolute magnetization??? =???? 1.26 Bohr mag/cell ???? convergence has been achieved in?? 9 iterations ------------------------------------------------------------------------------------------------------------ Atom #?? 1: total charge =? 19.3947, s =? 2.5253, p =? 7.6414, d =? 9.2280, ???????????????? spin up????? =?? 9.7222, s =? 1.2688, p =? 3.8289, d =? 4.6245, ???????????????? spin down??? =?? 9.6725, s =? 1.2566, p =? 3.8125, d =? 4.6035, ???????????????? polarization =?? 0.0496, s =? 0.0122, p =? 0.0164, d =? 0.0210, ???? Atom #?? 2: total charge =?? 3.0599, s =? 0.9045, p =? 2.1555, d =? 0.0000, ???????????????? spin up????? =?? 1.5315, s =? 0.4527, p =? 1.0787, d =? 0.0000, ???????????????? spin down??? =?? 1.5285, s =? 0.4517, p =? 1.0767, d =? 0.0000, ???????????????? polarization =?? 0.0030, s =? 0.0010, p =? 0.0020, d =? 0.0000, ???? Atom #?? 3: total charge =?? 3.0599, s =? 0.9045, p =? 2.1555, d =? 0.0000, ???????????????? spin up????? =?? 1.5315, s =? 0.4527, p =? 1.0787, d =? 0.0000, ???????????????? spin down??? =?? 1.5285, s =? 0.4517, p =? 1.0767, d =? 0.0000, ???????????????? polarization =?? 0.0030, s =? 0.0010, p =? 0.0020, d =? 0.0000, ---------------------------------------------------------------------------------------------------------------------- Here as you can see the total magnetization increases but the atom number 1 (impurity) is showing zero local magnetic moment. I hope i made the problem more clear this time. Regards Message: 2 Date: Mon, 5 Jul 2010 10:42:34 +0200 From: Gabriele Sclauzero <[email protected]> Subject: Re: [Pw_forum] Total magnetization and local magnetic moment To: PWSCF Forum <pw_forum at pwscf.org> Message-ID: <422DE4FD-F788-4D7E-87B0-9975E478EA02 at sissa.it> Content-Type: text/plain; charset="iso-8859-1" So, have you managed to converge the DOS first? Again, if don't post some specific information about your system, as the input files, part of the output files and a sketch of your procedure, it's almost impossible to localize the problem. GS Il giorno 04/lug/2010, alle ore 23.09, Padmaja Patnaik ha scritto: >? Dear all > > I am getting some surprising results. I am calculating for a semiconductor > doped with a transition metal ( using single impurity atom in a super cell). > The total magnetization value obtained is more than one and so also the local > moment on the impurity atom. But when i performed calculations with > relaxation, the total magnetic moment increases but the local moment goes to > almost zero value, which is very surprising. I expect the local magnetic > moment to be almost of the same value as the total. I have also checked other > atoms in the super cell, all are showing zero local moments but still the > total magnetic moment is increased after relaxation. Let me mention here I am > taking the total magnetic moment from the scf.out file and local moments from > pdos.out file. > > > Please suggest me how to interpret this result? As per my understanding if a > sample is showing ferromagnetic results after adding some impurity then it > should be reflected on the local magnetic moment of the impurity atom too. In > my results, this is the case before relaxation but not after relaxation, > which is quite surprising. > > Regards > Padmaja Patnaik > Research Scholar > Dept of Physics > IIT Bombay > Mumbai, India > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum ? Gabriele Sclauzero, EPFL SB ITP CSEA ???PH H2 462, Station 3, CH-1015 Lausanne -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100705/746ffbe9/attachment-0001.htm -------------- next part -------------- A non-text attachment was scrubbed... Name: smime.p7s Type: application/pkcs7-signature Size: 1753 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20100705/746ffbe9/attachment-0001.bin ------------------------------ Message: 3 Date: Mon, 5 Jul 2010 08:55:21 +0000 From: Masoud Nahali <[email protected]> Subject: [Pw_forum] graphite surface optimizing problem To: Quantum Espresso <pw_forum at pwscf.org> Message-ID: <COL114-W147F6600F7FBD86C92902DA1B10 at phx.gbl> Content-Type: text/plain; charset="windows-1256" Dear Quantum Espresso users I optimized the graphite bulk and the layers were completely flat. But when I try to "relax" the graphite surface (slab 2*2 with 3 monolayer) with 10 angstrom vacuum the layers become extremely ripple!!! I can not find the problem. Your help would be a great gift. input file: &CONTROL ? calculation? = "relax", ? pseudo_dir???= "/home/koa/soft/qe4.2/espresso-4.2/pseudo", ? outdir? ? ???= "/home/koa/tmp", ? etot_conv_thr= 1.0D-4, ? forc_conv_thr= 1.0D-3, ? nstep=150, ? / &SYSTEM ? ibrav? ???= 4, ? a? ? ? ???= 4.9318, ? b? ? ? ???= 4.9318, ? c? ? ? ???= 16.7029, ? cosab? ???= -0.5, ? cosac? ???= 1.0, ? cosbc? ???= 1.0, ? nat? ? ???= 24, ? ntyp? ? ? = 1, ? ecutwfc???= 40.D0, ? ecutrho???= 400.D0, ? occupations = 'smearing' ? smearing ='mp', ? degauss = 0.01, ? nspin = 2, ? starting_magnetization(1)= 1.0, ? / &ELECTRONS ? conv_thr? ? = 1.D-6, ? mixing_beta = 0.7D0, ? diagonalization = "david", / &IONS ion_dynamics="bfgs" / ATOMIC_SPECIES C? 12.0107? C.star1s-pbe-rrkjus.UPF ATOMIC_POSITIONS {angstrom} C? ? 0.000000? ? 0.000000? ? 0.000000 C? ? 2.465900? ? 0.000000? ? 0.000000 C? ? -1.232950? ? 2.135532? ? 0.000000 C? ? 1.232950? ? 2.135532? ? 0.000000 C? ? 0.000000? ? 1.423688? ? 0.000000 C? ? -1.232950? ? 3.559220? ? 0.000000 C? ? 2.465900? ? 1.423688? ? 0.000000 C? ? 1.232950? ? 3.559220? ? 0.000000 C? ? 0.000000? ? 0.000000? ? 3.351450 C? ? 2.465900? ? 0.000000? ? 3.351450 C? ? -1.232950? ? 2.135532? ? 3.351450 C? ? 1.232950? ? 2.135532? ? 3.351450 C? ? 1.232950? ? 0.711844? ? 3.351450 C? ? 0.000000? ? 2.847376? ? 3.351450 C? ? 3.698850? ? 0.711844? ? 3.351450 C? ? 2.465900? ? 2.847376? ? 3.351450 C? ? 0.000000? ? 0.000000? ? 6.702900 C? ? 2.465900? ? 0.000000? ? 6.702900 C? ? -1.232950? ? 2.135532? ? 6.702900 C? ? 1.232950? ? 2.135532? ? 6.702900 C? ? 0.000000? ? 1.423688? ? 6.702900 C? ? -1.232950? ? 3.559220? ? 6.702900 C? ? 2.465900? ? 1.423688? ? 6.702900 C? ? 1.232950? ? 3.559220? ? 6.702900 K_POINTS {automatic} 4 4 1 1 1 1 out put (optimized positions): C? ? ? ? 0.000000000? -0.000000000? -0.686394528 C? ? ? ? 2.465900000? -0.003714144? -0.758610095 C? ? ???-1.229733457???2.137389072? -0.758610095 C? ? ? ? 1.229733457???2.137389072? -0.758610095 C? ? ? ? 0.000000000???1.427474855? -0.213813075 C? ? ???-1.229670488???3.557326573? -0.213813075 C? ? ? ? 2.465900000???1.423688000? -0.285079086 C? ? ? ? 1.229670488???3.557326573? -0.213813075 C? ? ???-0.000000000???0.000000000???3.630366631 C? ? ? ? 2.465900000? -0.014904710???3.544792504 C? ? ???-1.220042143???2.142984355???3.544792504 C? ? ? ? 1.220042143???2.142984355???3.544792504 C? ? ? ? 1.220249305???0.704511250???3.106073641 C? ? ? ? 0.000000000???2.847376000???3.022325711 C? ? ? ? 3.711550695???0.704511250???3.106073641 C? ? ? ? 2.465900000???2.862041499???3.106073641 C? ? ? ? 0.000000000???0.000000000???7.468882932 C? ? ? ? 2.465900000???0.008344370???7.466151214 C? ? ???-1.240176436???2.131359815???7.466151214 C? ? ? ? 1.240176436???2.131359815???7.466151214 C? ? ? ? 0.000000000???1.414904155???6.963129179 C? ? ???-1.240557033???3.563611923???6.963129179 C? ? ? ? 2.465900000???1.423688000???6.961528237 C? ? ? ? 1.240557033???3.563611923???6.963129179 Many Thanks Masoud Nahali Sharif University of Technology ??? ???????? ?????? ??? ? _________________________________________________________________ Hotmail: Free, trusted and rich email service. https://signup.live.com/signup.aspx?id=60969 -------------- next part -------------- An HTML attachment was scrubbed... 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