[Wien] How to calculate U for 3d-fully filled
Dear creators! I have come across a difficulty in realization your program. Can you explain, how to calculate the parameter U for the case, when the d-subshell is completely full filled.(example Zn, Ag or 5d Hg, Tl, Pb) I am grateful to you in advance. Yours sincerely, the third year post-graduate student of Don State Technical University ___ 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] ghostBand error
Dear Prof.Blaha * I am running wien version 12 on a machine of type 8 cores with operating system Linux version 3.1.0-7.fc16.x86_64 , fortran compiler ifort and math libraries cc. * The purpose of my calculations is to get quantity structure and optic. * I am running this case (KTiOPO4.struct) using this input KTiOPO4 P LATTICE,NONEQUIV.ATOMS: 1633_Pna21 MODE OF CALC=RELA unit=ang 24.214960 12.101811 20.061341 90.00 90.00 90.00 ATOM -1: X=0.37807000 Y=0.7806 Z=0.6880 MULT= 4 ISPLIT= 8 ATOM -1:X= 0.62193000 Y=0.2194 Z=0.1880 ATOM -1:X= 0.12193000 Y=0.2806 Z=0.1880 ATOM -1:X= 0.87807000 Y=0.7194 Z=0.6880 K NPT= 781 R0=0.5000 RMT=1.8000 Z: 19.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -2: X=0.10526000 Y=0.6990 Z=0.9332 MULT= 4 ISPLIT= 8 ATOM -2:X= 0.89474000 Y=0.3010 Z=0.4332 ATOM -2:X= 0.39474000 Y=0.1990 Z=0.4332 ATOM -2:X= 0.60526000 Y=0.8010 Z=0.9332 K NPT= 781 R0=0.5000 RMT=1.8000 Z: 19.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -3: X=0.3729 Y=0.5001 Z=0.9960 MULT= 4 ISPLIT= 8 ATOM -3:X= 0.6271 Y=0.4999 Z=0.4960 ATOM -3:X= 0.1271 Y=0.0001 Z=0.4960 ATOM -3:X= 0.8729 Y=0. Z=0.9960 Ti NPT= 781 R0=0.5000 RMT=1.6300 Z: 22.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -4: X=0.24658000 Y=0.2695 Z=0.74836000 MULT= 4 ISPLIT= 8 ATOM -4:X= 0.75342000 Y=0.7305 Z=0.24836000 ATOM -4:X= 0.25342000 Y=0.7695 Z=0.24836000 ATOM -4:X= 0.74658000 Y=0.2305 Z=0.74836000 Ti NPT= 781 R0=0.5000 RMT=1.6300 Z: 22.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -5: X=0.49808000 Y=0.3363 Z=0.7397 MULT= 4 ISPLIT= 8 ATOM -5:X= 0.50192000 Y=0.6637 Z=0.2397 ATOM -5:X= 0.00192000 Y=0.8363 Z=0.2397 ATOM -5:X= 0.99808000 Y=0.1637 Z=0.7397 P NPT= 781 R0=0.0001 RMT=1.3200 Z: 15.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -6: X=0.18079000 Y=0.5020 Z=0.4872 MULT= 4 ISPLIT= 8 ATOM -6:X= 0.81921000 Y=0.4980 Z=0.9872 ATOM -6:X= 0.31921000 Y=0.0020 Z=0.9872 ATOM -6:X= 0.68079000 Y=0.9980 Z=0.4872 P NPT= 781 R0=0.0001 RMT=1.3200 Z: 15.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -7: X=0.2248 Y=0.9653 Z=0.3561 MULT= 4 ISPLIT= 8 ATOM -7:X= 0.7752 Y=0.0347 Z=0.8561 ATOM -7:X= 0.2752 Y=0.4653 Z=0.8561 ATOM -7:X= 0.7248 Y=0.5347 Z=0.3561 O NPT= 781 R0=0.0001 RMT=1.4600 Z: 8.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -8: X=0.2232 Y=0.0413 Z=0.6097 MULT= 4 ISPLIT= 8 ATOM -8:X= 0.7768 Y=0.9587 Z=0.1097 ATOM -8:X= 0.2768 Y=0.5413 Z=0.1097 ATOM -8:X= 0.7232 Y=0.4587 Z=0.6097 O NPT= 781 R0=0.0001 RMT=1.4600 Z: 8.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -9: X=0.4859 Y=0.4867 Z=0.8497 MULT= 4 ISPLIT= 8 ATOM -9:X= 0.5141 Y=0.5133 Z=0.3497 ATOM -9:X= 0.0141 Y=0.9867 Z=0.3497 ATOM -9:X= 0.9859 Y=0.0133 Z=0.8497 O NPT= 781 R0=0.0001 RMT=1.4600 Z: 8.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -10: X=0.5103 Y=0.4657 Z=0.6170 MULT= 4 ISPLIT= 8 ATOM -10:X= 0.4897 Y=0.5343 Z=0.1170 ATOM -10:X= 0.9897 Y=0.9657 Z=0.1170 ATOM -10:X= 0.0103 Y=0.0343 Z=0.6170 O NPT= 781 R0=0.0001 RMT=1.4600 Z: 8.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -11: X=0.4004 Y=0.1986 Z=0.7208
Re: [Wien] Berry PI
The ‘init.sh’ script is buggy as some other users reported. Since you already have numpy, I would suggest to edit ‘config.py’ and '.bashrc’ as described in the Manual Installation section: https://github.com/spichardo/BerryPI/wiki/Installation Also, it would be a good idea to update to a new version of BerryPI from GitHub (https://github.com/spichardo/BerryPI), which supports numpy 1.9.2 and parallel execution. Oleg On May 27, 2015, at 11:33, Parker, David S. parke...@ornl.gov wrote: Dear all: I am encountering a problem attempting to install BerryPI on a system using Ubuntu 14.04.2 LTS (GNU/Linux 3.13.0-53-generic x86_64). I am using Berry PI 1.1 and WIEN2K_14 but the problem shows up in trying to use init.sh to set up Numpy. I have installed python2.7 as /usr/bin/python2.7 and have numpy in the $HOME/.local directory but get the following series of error messages while running init.sh: SOURCE: './init.sh' DIR: '.' resolves to '/home/dp3/BerryPI-1.1' DIR: '/home/dp3/BerryPI-1.1' Python Version initially found: 2.7.6 WIEN2k detected /home/ngs/WIEN2k/w2w w2w detected Installation via wget available ## BerryPI directory found Continuing... Python 2.7 directory found Continuing... Traceback (most recent call last): File string, line 1, in module File /home/dp3/.local/lib/python2.7/site-packages/numpy/__init__.py, line 137, in module import add_newdocs File /home/dp3/.local/lib/python2.7/site-packages/numpy/add_newdocs.py, line 9, in module from numpy.lib import add_newdoc File /home/dp3/.local/lib/python2.7/site-packages/numpy/lib/__init__.py, line 4, in module from type_check import * File /home/dp3/.local/lib/python2.7/site-packages/numpy/lib/type_check.py, line 8, in module import numpy.core.numeric as _nx File /home/dp3/.local/lib/python2.7/site-packages/numpy/core/__init__.py, line 5, in module import multiarray ImportError: /home/dp3/.local/lib/python2.7/site-packages/numpy/core/multiarray.so: undefined symbol: PyUnicodeUCS2_AsASCIIString No NumPy directory found BerryPI will fail to run without NumPy Would you like to attempt to install NumPy? I am wondering if this is a Python-Numpy compatibility problem of some sort but don't know how to solve it. Any help is greatly appreciated. Thanks in advance, David Parker ___ 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/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Berry PI
Dear all: I am encountering a problem attempting to install BerryPI on a system using Ubuntu 14.04.2 LTS (GNU/Linux 3.13.0-53-generic x86_64). I am using Berry PI 1.1 and WIEN2K_14 but the problem shows up in trying to use init.sh to set up Numpy. I have installed python2.7 as /usr/bin/python2.7 and have numpy in the $HOME/.local directory but get the following series of error messages while running init.sh: SOURCE: './init.sh' DIR: '.' resolves to '/home/dp3/BerryPI-1.1' DIR: '/home/dp3/BerryPI-1.1' Python Version initially found: 2.7.6 WIEN2k detected /home/ngs/WIEN2k/w2w w2w detected Installation via wget available ## BerryPI directory found Continuing... Python 2.7 directory found Continuing... Traceback (most recent call last): File string, line 1, in module File /home/dp3/.local/lib/python2.7/site-packages/numpy/__init__.py, line 137, in module import add_newdocs File /home/dp3/.local/lib/python2.7/site-packages/numpy/add_newdocs.py, line 9, in module from numpy.lib import add_newdoc File /home/dp3/.local/lib/python2.7/site-packages/numpy/lib/__init__.py, line 4, in module from type_check import * File /home/dp3/.local/lib/python2.7/site-packages/numpy/lib/type_check.py, line 8, in module import numpy.core.numeric as _nx File /home/dp3/.local/lib/python2.7/site-packages/numpy/core/__init__.py, line 5, in module import multiarray ImportError: /home/dp3/.local/lib/python2.7/site-packages/numpy/core/multiarray.so: undefined symbol: PyUnicodeUCS2_AsASCIIString No NumPy directory found BerryPI will fail to run without NumPy Would you like to attempt to install NumPy? I am wondering if this is a Python-Numpy compatibility problem of some sort but don't know how to solve it. Any help is greatly appreciated. Thanks in advance, David Parker ___ 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] ghostBand error
The error says it is atom 5 (P) for an s-state at -8 Ry. The in1c file for the 5th atom reads: 0.304 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 10.30 0.000 CONT 1 1 -8.83 0.001 STOP 1 0 -0.73 0.002 CONT 1 00.30 0.000 CONT 1 From this it is fairly clear, that there should NOT be any s-like P state around -8 Ry (but there should be P-p states. -- In fact, from the scf2 file for atom 5 we can see that there are 1.06 s-electrons around -7.7 Ry, but 3.03 e at -8.2 Ry: :QTL005: 1.1288 3.1537 0.0657 0.0044 1.0513 1.0512 1.0513 0.0139 0.0100 0.0163 0.0087 0.0167 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 1.0558 -7.76003.0283 -8.18770.0131 -1.2592 0.0014 -1.3533 Q-s-hi E-s-hiQ-p-hi E-p-hiQ-d-hi E-d-hiQ-f-hi E-f-hi :EPH005: 0.0730 -0.43870.1255 -0.28560.0526 -0.1265 0.0030 -0.1041 Obviously, the appearance of these P-s states at -8 Ry is a ghostband and it comes, because you try to describe the P-s states with an extra LO in case.in1c. When you check case.scf1 (not provided), you will see that the actual expansion energies for these two s-like orbitals (regular APW and LO) are probably too close. --- Conclusion and solution: The P-s basis makes the problems. So remove from ALL you P-atoms the s-LO and change the in1c file to: 0.303 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 10.30 0.000 CONT 1 1 -8.83 0.001 STOP 1 0 -0.73 0.002 CONT 1 On 05/27/2015 03:35 PM, Marzieh Gh wrote: Dear Prof.Blaha * I am running wien version 12 on a machine of type 8 cores with operating system Linux version 3.1.0-7.fc16.x86_64 , fortran compiler ifort and math libraries cc. * The purpose of my calculations is to get quantity structure and optic. * I am running this case (KTiOPO4.struct) using this input KTiOPO4 P LATTICE,NONEQUIV.ATOMS: 1633_Pna21 MODE OF CALC=RELA unit=ang 24.214960 12.101811 20.061341 90.00 90.00 90.00 ATOM -1: X=0.37807000 Y=0.7806 Z=0.6880 MULT= 4 ISPLIT= 8 ATOM -1:X= 0.62193000 Y=0.2194 Z=0.1880 ATOM -1:X= 0.12193000 Y=0.2806 Z=0.1880 ATOM -1:X= 0.87807000 Y=0.7194 Z=0.6880 K NPT= 781 R0=0.5000 RMT=1.8000 Z: 19.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -2: X=0.10526000 Y=0.6990 Z=0.9332 MULT= 4 ISPLIT= 8 ATOM -2:X= 0.89474000 Y=0.3010 Z=0.4332 ATOM -2:X= 0.39474000 Y=0.1990 Z=0.4332 ATOM -2:X= 0.60526000 Y=0.8010 Z=0.9332 K NPT= 781 R0=0.5000 RMT=1.8000 Z: 19.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -3: X=0.3729 Y=0.5001 Z=0.9960 MULT= 4 ISPLIT= 8 ATOM -3:X= 0.6271 Y=0.4999 Z=0.4960 ATOM -3:X= 0.1271 Y=0.0001 Z=0.4960 ATOM -3:X= 0.8729 Y=0. Z=0.9960 Ti NPT= 781 R0=0.5000 RMT=1.6300 Z: 22.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -4: X=0.24658000 Y=0.2695 Z=0.74836000 MULT= 4 ISPLIT= 8 ATOM -4:X= 0.75342000 Y=0.7305 Z=0.24836000 ATOM -4:X= 0.25342000 Y=0.7695 Z=0.24836000 ATOM -4:X= 0.74658000 Y=0.2305 Z=0.74836000 Ti NPT= 781 R0=0.5000 RMT=1.6300 Z: 22.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -5: X=0.49808000 Y=0.3363 Z=0.7397 MULT= 4 ISPLIT= 8 ATOM -5:X= 0.50192000 Y=0.6637 Z=0.2397 ATOM -5:X= 0.00192000 Y=0.8363 Z=0.2397 ATOM -5:X= 0.99808000 Y=0.1637 Z=0.7397 P NPT= 781 R0=0.0001 RMT=1.3200 Z: 15.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -6: X=0.18079000 Y=0.5020 Z=0.4872 MULT= 4 ISPLIT= 8 ATOM -6:X= 0.81921000 Y=0.4980 Z=0.9872 ATOM -6:X= 0.31921000 Y=0.0020 Z=0.9872 ATOM -6:X= 0.68079000 Y=0.9980 Z=0.4872 P NPT= 781 R0=0.0001 RMT=1.3200 Z: 15.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -7: X=0.2248 Y=0.9653 Z=0.3561 MULT= 4 ISPLIT= 8 ATOM -7:X= 0.7752 Y=0.0347
