[Wien] antiferromagnetic problem
Respected Peter Blaha Sir, Can you solve my problem about the anti ferromagnetic Cr2S3. Since Cr2S3 is a semiconductor but after calculation band showing metallic .i have already change fliping of electron in Cr2S3.inst. but after many types of variation of flipping of electron in Cr2S3.inst each times showing metallic.However in the LCAO calculation Cr2S3 shows semiconductor. My second problem is runafm_lapw command not found in the terminal. i am using for scf calculation is runsp_lapw . i am showing struct file of Cr2S3. Cr2S3 R LATTICE,NONEQUIV.ATOMS: 4148_R-3 MODE OF CALC=RELA unit=ang 11.136538 11.136538 31.333561 90.00 90.00120.00 ATOM -1: X=0. Y=0. Z=0. MULT= 1 ISPLIT= 4 Cr1NPT= 781 R0=0.5000 RMT=2.3900 Z: 24.0 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=0.5000 Z=0.5000 MULT= 1 ISPLIT= 4 Cr2NPT= 781 R0=0.5000 RMT=2.3900 Z: 24.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -3: X=0.3290 Y=0.3290 Z=0.3290 MULT= 2 ISPLIT= 4 -3: X=0.6710 Y=0.6710 Z=0.6710 Cr3NPT= 781 R0=0.5000 RMT=2.3900 Z: 24.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -4: X=0.3519 Y=0.9850 Z=0.2495 MULT= 6 ISPLIT= 8 -4: X=0.6481 Y=0.0150 Z=0.7505 -4: X=0.9850 Y=0.2495 Z=0.3519 -4: X=0.0150 Y=0.7505 Z=0.6481 -4: X=0.2495 Y=0.3519 Z=0.9850 -4: X=0.7505 Y=0.6481 Z=0.0150 S 4NPT= 781 R0=0.0001 RMT=1.8200 Z: 16.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 6 NUMBER OF SYMMETRY OPERATIONS -1 0 0 0. 0-1 0 0. 0 0-1 0. 1 0 0-1 0. -1 0 0 0. 0-1 0 0. 2 0-1 0 0. 0 0-1 0. -1 0 0 0. 3 0 1 0 0. 0 0 1 0. 1 0 0 0. 4 0 0 1 0. 1 0 0 0. 0 1 0 0. 5 1 0 0 0. 0 1 0 0. 0 0 1 0. 6 Pankaj Srivastava Research Scholar Deptt. of Physics Feroze Gandhi College Rae Bareli-229001 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110403/0167ba3f/attachment.htm
[Wien] increase NGAU
Dear Wien2k users, i am using Wien2k_10.1 and at the moment i am performing calculations concerning Bader's AIM. As i have the impression, that the charge density calculated could be better, i increased the default LM-list up to LMMAX=8. I obtain an error message: Error in LAPW1 'ATPAR' - more than NGAU gaunts 'ATPAR' - NGAU, L0, LP, LL,M, MP, MM 'ATPAR' - 2350,4,4,4, -1,3, -4, telling me to increase NGAU in param.inc and to recompile afterwards. My problem is now, that i do not know to which value i should increase NGAU? Could you instruct me how to calculate this? And where do i find the value of 'ATPAR'? I would appreciate any help on this topic, thanks a lot, Lisa Siggelkow Department Chemie TU M?nchen
[Wien] Hi
When you do parallel calculations, the vector files are called case.vector_1, ..2, ... Thus also for the DOS you have to specify x lapw2 -qtl -p This will run only ONE lapw2-job, but use the parallel vectors. Am 03.04.2011 10:42, schrieb Rajagopalan Mathrubutham: Dear Dr Blaha, Greeting from Rajagopalan Chennai I have a quad core system with 16 GB RAM I am able to run the parallel job in the system When I am trying to plot DOS I face some problem namely the case.vector file is missing If I run with out parallesation I am able to plot Kindly tell me how to solve this problem Regards and greetings Rajagopalan Dr.M.Rajagopalan Emeritus Scientist ( CSIR ) Crystal Growth Centre Anna University Chennai 600 025, India Phone + 091- 44- 22213023 (R) + 091 -44- 22359208 (O) Cell 9790714283 ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at -
[Wien] increase NGAU
In principle you have to test it and increase it eventually a couple of times. However, I'm a bit surprised that the problem happens for L=4 ??? Am 03.04.2011 11:50, schrieb Lisa.Siggelkow at lrz.tu-muenchen.de: Dear Wien2k users, i am using Wien2k_10.1 and at the moment i am performing calculations concerning Bader's AIM. As i have the impression, that the charge density calculated could be better, i increased the default LM-list up to LMMAX=8. I obtain an error message: Error in LAPW1 'ATPAR' - more than NGAU gaunts 'ATPAR' - NGAU, L0, LP, LL,M, MP, MM 'ATPAR' - 2350,4,4,4, -1,3, -4, telling me to increase NGAU in param.inc and to recompile afterwards. My problem is now, that i do not know to which value i should increase NGAU? Could you instruct me how to calculate this? And where do i find the value of 'ATPAR'? I would appreciate any help on this topic, thanks a lot, Lisa Siggelkow Department Chemie TU M?nchen ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at -
[Wien] antiferromagnetic problem
You have to attach a struct file, not just copy the text, because it gets completely scrambled. Anyway, it can't be correct. An anti ferromagnet must have identical Cr atoms, only the spin is different. But you have 3 different Cr atoms ? Am 03.04.2011 10:13, schrieb pankaj srivastava: Respected Peter Blaha Sir, Can you solve my problem about the anti ferromagnetic Cr2S3. Since Cr2S3 is a semiconductor but after calculation band showing metallic .i have already change fliping of electron in Cr2S3.inst. but after many types of variation of flipping of electron in Cr2S3.inst each times showing metallic.However in the LCAO calculation Cr2S3 shows semiconductor. My second problem is runafm_lapw command not found in the terminal. i am using for scf calculation is runsp_lapw . i am showing struct file of Cr2S3. Cr2S3 R LATTICE,NONEQUIV.ATOMS: 4148_R-3 MODE OF CALC=RELA unit=ang 11.136538 11.136538 31.333561 90.00 90.00120.00 ATOM -1: X=0. Y=0. Z=0. MULT= 1 ISPLIT= 4 Cr1 NPT= 781 R0=0.5000 RMT= 2.3900 Z: 24.0 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=0.5000 Z=0.5000 MULT= 1 ISPLIT= 4 Cr2 NPT= 781 R0=0.5000 RMT= 2.3900 Z: 24.0 LOCAL ROT MATRIX: 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -3: X=0.3290 Y=0.3290 Z=0.3290 MULT= 2 ISPLIT= 4 -3: X=0.6710 Y=0.6710 Z=0.6710 Cr3 NPT= 781 R0=0.5000 RMT= 2.3900 Z: 24.0 LOCAL ROT MATRIX: 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -4: X=0.3519 Y=0.9850 Z=0.2495 MULT= 6 ISPLIT= 8 -4: X=0.6481 Y=0.0150 Z=0.7505 -4: X=0.9850 Y=0.2495 Z=0.3519 -4: X=0.0150 Y=0.7505 Z=0.6481 -4: X=0.2495 Y=0.3519 Z=0.9850 -4: X=0.7505 Y=0.6481 Z=0.0150 S 4 NPT= 781 R0=0.0001 RMT= 1.8200 Z: 16.0 LOCAL ROT MATRIX: 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 6 NUMBER OF SYMMETRY OPERATIONS -1 0 0 0. 0-1 0 0. 0 0-1 0. 1 0 0-1 0. -1 0 0 0. 0-1 0 0. 2 0-1 0 0. 0 0-1 0. -1 0 0 0. 3 0 1 0 0. 0 0 1 0. 1 0 0 0. 4 0 0 1 0. 1 0 0 0. 0 1 0 0. 5 1 0 0 0. 0 1 0 0. 0 0 1 0. 6 Pankaj Srivastava Research Scholar Deptt. of Physics Feroze Gandhi College Rae Bareli-229001 http://sigads.rediff.com/RealMedia/ads/click_nx.ads/www.rediffmail.com/signatureline.htm at Middle? ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at -
