[Wien] Convergence problem in the calculation of atoms
Dear Wien2k users, I want to calculate the energy of atoms using Wien2k_17.1. We place an atom e.g. C in the box size of 25 Bohr and follow all the default convergence criteria for the calculation. We are trying to calculate both spin-polarized and unpolarized cases taking only one kpoint (1 1 1). In the spin-polarised calculation, we are facing the energy convergence problem i.e. ETEST is fluctuating even after 40 cycles. And in the spin-unpolarized case, we are facing QTL-B Error after some cycles. We would like to request to give some suggestion to solve the above problem. Thank you in advance. Sincerely, Abhilash Patra Research Scholar School of Physical Sciences NISER,BBSR ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Band gap calculation of C diamond structure
Dear Wien2k users, I am running WIEN2k_14.2 on my Lenovo workstation with fedora 23. I want to calculate the band gap of C, Si, and Ge with the diamond structure. To generate my struct file I used: No. of Atoms-1, Space group- 227_Fd-3m and a=b=c=3.567 and one carbon atom at (0,0,0). Then set RMT automatically (reduce RMT--0%). Then it set RMT to 1.18. I initiate calculation with all the default values and run SFC as there is no warning in the STDOUT. But when I see the structure in the Xcrysden the figure is not looking like diamond structure. And the band plot shows no gap : GAP: -9. Ry = -.eV ( metallic ) I have already tried the structure : Atom=1, FCC, a=3.567, one atom at (0,0,0) and other position at (0.25,0.25,0.25). This gives diamond-likee structure but in the STDOUT file it gives some warning like warning: !!! Struct file is not consistent with space group found. Number and name of space group: 227 (F d -3 m) [origin choice 2] and SCF gives error like head: cannot open ‘WIEN2k.inm’ for reading: No such file or directory head: cannot open ‘WIEN2k.inm’ for reading: No such file or directory no WIEN2k.clmsum(_old) file found, which is necessary for lapw0 ! > stop error Please suggest me about the struct file which will give the results for all like LDA, PBE and mGGAfunctionals Thanks -- Abhilash Patra Research Scholar(Ph.D.) School of Physical science NISER,BBSR ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Band gap calculation of C diamond structure
Thanks a lot. Now I am getting all the properties. On Mon, Feb 13, 2017 at 2:51 PM, wrote: > Hi, > > the position of the atom is not 0 0 0, but 0.125 0.125 0.125 > > FT > > On Monday 2017-02-13 09:18, Abhilash Patra wrote: > > Date: Mon, 13 Feb 2017 09:18:37 >> From: Abhilash Patra >> Reply-To: A Mailing list for WIEN2k users > at> >> To: Wien@zeus.theochem.tuwien.ac.at >> Subject: [Wien] Band gap calculation of C diamond structure >> >> Dear Wien2k users, >> I am running WIEN2k_14.2 on my Lenovo workstation with fedora 23. I want >> to >> calculate the band gap of C, Si, and Ge with the diamond structure. >> To generate my struct file I used: No. of Atoms-1, Space group- 227_Fd-3m >> and a=b=c=3.567 and one carbon atom at (0,0,0). Then set RMT automatically >> (reduce RMT--0%). Then it set RMT to 1.18. I initiate calculation with all >> the default values and run SFC as there is no warning in the STDOUT. >> But when I see the structure in the Xcrysden the figure is not looking >> like >> diamond structure. And the band plot shows no gap >> >> : GAP: -9. Ry = -.eV ( metallic ) >> >> >> I have already tried the structure : Atom=1, FCC, a=3.567, one atom at >> (0,0,0) and other position at (0.25,0.25,0.25). This gives diamond-likee >> structure but in the STDOUT file it gives some warning like >> >> warning: !!! Struct file is not consistent with space group found. >> Number and name of space group: 227 (F d -3 m) [origin choice 2] >> >> and SCF gives error like >> head: cannot open ‘WIEN2k.inm’ for reading: No such file or directory >> head: cannot open ‘WIEN2k.inm’ for reading: No such file or directory >> no WIEN2k.clmsum(_old) file found, which is necessary for lapw0 ! >> >> stop error >>> >> >> Please suggest me about the struct file which will give the results for >> all like LDA, PBE and mGGAfunctionals Thanks >> -- >> Abhilash PatraResearch Scholar(Ph.D.) >> School of Physical science >> NISER,BBSR >> >> > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: http://www.mail-archive.com/ > wien@zeus.theochem.tuwien.ac.at/index.html > > -- Abhilash Patra Research Scholar(Ph.D.) School of Physical science NISER,BBSR ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Band gap calculation of C diamond structure
Thank you, Dr. Martin Pieper, for your suggestions. On Mon, Feb 13, 2017 at 3:12 PM, pieper wrote: > > The problem will be in the .struct you started from. You say yourself that > the structure does not look like diamond in xcrysden. Don't change the > .struct file in a case directory and restart the scf. The calculation > relies on consistency of various input files. > > The standard advice seems to be: > > start a new case in fresh directory, > generate (preferably from w2web) a new struct file, > inspect it with xcrysden (there is no meaning in wasting CPU-time for > scf-cycles on wrong structures), > proceed with the initialization (check the nearest neighbor distances in > outputnn to see if you got the units in struct right) > and start the scf only when everything went ok. > > ... and keep fingers crossed > > > --- > Dr. Martin Pieper > Karl-Franzens University > Institute of Physics > Universitätsplatz 5 > A-8010 Graz > Austria > Tel.: +43-(0)316-380-8564 > > > > Am 13.02.2017 09:18, schrieb Abhilash Patra: > >> Dear Wien2k users, >> I am running WIEN2k_14.2 on my Lenovo workstation with fedora 23. I >> want to calculate the band gap of C, Si, and Ge with the diamond >> structure. >> To generate my struct file I used: No. of Atoms-1, Space group- >> 227_Fd-3m and a=b=c=3.567 and one carbon atom at (0,0,0). Then set RMT >> automatically (reduce RMT--0%). Then it set RMT to 1.18. I initiate >> calculation with all the default values and run SFC as there is no >> warning in the STDOUT. >> But when I see the structure in the Xcrysden the figure is not looking >> like diamond structure. And the band plot shows no gap >> >> : GAP: -9. Ry = -.eV ( metallic ) >> >> I have already tried the structure : Atom=1, FCC, a=3.567, one atom at >> (0,0,0) and other position at (0.25,0.25,0.25). This gives >> diamond-likee structure but in the STDOUT file it gives some warning >> like >> >> warning: !!! Struct file is not consistent with space group found. >> Number and name of space group: 227 (F d -3 m) [origin choice 2] >> >> and SCF gives error like >> >> head: cannot open ‘WIEN2k.inm’ for reading: No such file >> or directory >> head: cannot open ‘WIEN2k.inm’ for reading: No such file >> or directory >> no WIEN2k.clmsum(_old) file found, which is necessary for lapw0 ! >> >> stop error >>> >> >> Please suggest me about the struct file which will give the results >> for all like LDA, PBE and mGGAfunctionals >> >> Thanks >> >> -- >> >> Abhilash Patra >> Research Scholar(Ph.D.) >> School of Physical science >> NISER,BBSR >> ___ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >> > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: http://www.mail-archive.com/wi > e...@zeus.theochem.tuwien.ac.at/index.html > -- Abhilash Patra Research Scholar(Ph.D.) School of Physical science NISER,BBSR ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] NiO calculation
Dear WIEN2K users, I want to calculate bandgaps for TM oxides using MBJ functional(PRL 102, 226401 (2009)). For this, I am trying to calculate LDA+U for Nio following the instructions from Constraint_U.pdf by Madsen and Novak and http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09014.html Steps, (1) Using W2web I generated F-centered NiO struct file with a=7.927 and set RMT values as 2.3 and 1.65 for NI and O respectively. (2) I run Supercell with 2x2x2 F-centered options. This gives, NiO F LATTICE,NONEQUIV. ATOMS 16 MODE OF CALC=RELA unit=ang 29.959730 29.959730 29.959730 90.00 90.00 90.00 ATOM 1: X=0. Y=0. Z=0. MULT= 1 ISPLIT= 8 Ni NPT= 781 R0=0.5000 RMT=2. Z: 28.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 2: X=0.5000 Y=0. Z=0. MULT= 1 ISPLIT= 8 Ni NPT= 781 R0=0.5000 RMT=2. Z: 28.0 LOCAL ROT MATRIX:1.000 0.000 0.00 . . 0 no. of symmetry operations (3) I copied this file from NiO_ldapu_super.structand and pasted in original struct file with changing the first Ni to Ni1. Then I ran the command for sgroup and copied from NiO_ldapu.struct_sgroup to my NiO_ldapu.struct. and this contains NiO F LATTICE,NONEQUIV.ATOMS: 5 225 Fm-3m MODE OF CALC=RELA unit=ang 29.959730 29.959730 29.959730 90.00 90.00 90.00 ATOM 1: X=0. Y=0. Z=0. MULT= 1 ISPLIT= 8 Ni1 NPT= 781 R0=0.5000 RMT=2. Z: 28. LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 2: X=0.5000 Y=0. Z=0. MULT= 1 ISPLIT= 8 After these steps, I initiated the calculation with all default values present in the w2web but got the error as, *next is setrmt **next is nn * At line 202 of file nn.f (unit = 20, file = 'NiO_ldapu.struct') Fortran runtime error: Bad value during integer read specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax (about 1.d-5, 20)] DSTMAX: 33.25530030002 iix,iiy,iiz 3 3 5 89.8791894 89.8791894149.798651 0.001u 0.000s 0:00.00 0.0% 0+0k 0+16io 0pf+0w error: command /home/dft/WIEN2k-main/WIEN2k_14.2/nn nn.def failed*n stop error n * Another question When I am using case.indm file for calculating case.dmatup for CoO(struct file from example), I am getting error and nothing is creted in the case.dmatup or -dn files So I would like to request the experts to suggest me the steps so that I can fix this problem. Any reply will be greately appreciated, Sincerely, Abhilash Patra Research Scholar(Ph.D.) School of Physical science NISER,BBSR ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] TM-oxide calculations
Dear WIEN2K users, I want to calculate bandgaps for TM oxides using MBJ functional(PRL 102, 226401 (2009)). For this, I am trying to calculate LDA+U for Nio following the instructions from Constraint_U.pdf by Madsen and Novak and http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09014.html Steps, (1) Using W2web I generated F-centered NiO struct file with a=7.927 and set RMT values as 2.3 and 1.65 for NI and O respectively. (2) I run Supercell with 2x2x2 F-centered options. This gives, NiO F LATTICE,NONEQUIV. ATOMS 16 MODE OF CALC=RELA unit=ang 29.959730 29.959730 29.959730 90.00 90.00 90.00 ATOM 1: X=0. Y=0. Z=0. MULT= 1 ISPLIT= 8 Ni NPT= 781 R0=0.5000 RMT=2. Z: 28.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 2: X=0.5000 Y=0. Z=0. MULT= 1 ISPLIT= 8 Ni NPT= 781 R0=0.5000 RMT=2. Z: 28.0 LOCAL ROT MATRIX:1.000 0.000 0.00 . . 0 no. of symmetry operations (3) I copied this file from NiO_ldapu_super.structand and pasted in original struct file with changing the first Ni to Ni1. Then I ran the command for sgroup and copied from NiO_ldapu.struct_sgroup to my NiO_ldapu.struct. and this contains NiO F LATTICE,NONEQUIV.ATOMS: 5 225 Fm-3m MODE OF CALC=RELA unit=ang 29.959730 29.959730 29.959730 90.00 90.00 90.00 ATOM 1: X=0. Y=0. Z=0. MULT= 1 ISPLIT= 8 Ni1 NPT= 781 R0=0.5000 RMT=2. Z: 28. LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 2: X=0.5000 Y=0. Z=0. MULT= 1 ISPLIT= 8 After these steps, I initiated the calculation with all default values present in the w2web but got the error as, *next is setrmt **next is nn * At line 202 of file nn.f (unit = 20, file = 'NiO_ldapu.struct') Fortran runtime error: Bad value during integer read specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax (about 1.d-5, 20)] DSTMAX: 33.25530030002 iix,iiy,iiz 3 3 5 89.8791894 89.8791894149.798651 0.001u 0.000s 0:00.00 0.0% 0+0k 0+16io 0pf+0w error: command /home/dft/WIEN2k-main/WIEN2k_14.2/nn nn.def failed*n stop error n * Another question When I am using case.indm file for calculating case.dmatup for CoO(struct file from example), I am getting error and nothing is creted in the case.dmatup or -dn files So I would like to request the experts to suggest me the steps so that I can fix this problem. Any reply will be greately appreciated, Sincerely, Abhilash Patra Research Scholar(Ph.D.) School of Physical sciences NISER,BBSR ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Derivatives of density
Dear Wien2k users, I want to know which subroutine calculates gradient and Laplacian of the density or from where an exchange-correlation functional gets 'grho' and 'g2rho'. A quick reply will be very helpful. Sincerely, Abhilash Patra Research Scholar School of Physical Sciences NISER,BBSR ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
