[Pw_forum] Plotting band structure
Dear Everyone, I have a question: I want to plot the bandstructure via graphical software like Origin, however, when I export all the data , and import them into origin, I found out that I cannot adjust the range. I got all the bands in [-20,20], I am hoping anyone could give me an advice on how to replot the bandstructure in a good range also how to put letter W X R T in horizantal axis? Thank you in advance Best regards.Envoyé depuis Yahoo Mail pour Android___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] VC-relax collapsing unit cell
Not sure this is the (only) problem, but 35 Ry for norm-conserving Iron with semicore states is way too small. 200-300 Ry is a more appropriate cutoff. Paolo On Sat, Nov 19, 2016 at 12:25 AM, John Bilgerman wrote: > Hi, > > I've been banging my head against this and cannot find what is likely a > silly mistake despite many tests and lots of reading. > > I'm trying to optimize the (known) structure of NaFePO4 as a test. I'm > starting from the experimental crystal structure, so the drastic collapse > of the unit cell to < 1/2 suggests an issue. > > I know the common problem is inputing the structure wrong, but I've done > my best (and sanity-checked the input/output files with Xcrysden). > > I'm new to QE, any help would be appreciated. > > Input file: > &CONTROL > calculation = 'vc-relax' , > restart_mode = 'from_scratch' , > outdir = './' , > wfcdir = './scratch' , > pseudo_dir = './pseudo' , > disk_io = 'default' , >verbosity = 'high' , > / > &SYSTEM >ibrav = 8, > space_group = 62 , >A = 9.001 , >B = 6.874 , >C = 5.052 , >cosAB = 0 , >cosAC = 0 , >cosBC = 0 , > nat = 6, > ntyp = 4, > ecutwfc = 35 , > ecutrho = 140 , > occupations = 'smearing' , > degauss = 0.02 , > smearing = 'gaussian' , >nspin = 2 , >starting_magnetization(1) = 0.7, >starting_magnetization(2) = 0, >starting_magnetization(3) = 0, >starting_magnetization(4) = 0, > noncolin = .false. , > / > &ELECTRONS > diagonalization = 'david' , > / > &IONS > / > &CELL > / > ATOMIC_SPECIES >Fe 55.0 Fe.pbe-sp-hgh.upf > P 30.0 P.pbe-hgh.upf >Na 22.0 Na.pbe-sp-hgh.upf > O 16.0 O.pbe-hgh.upf > ATOMIC_POSITIONS crystal_sg > Fe 4a > P 4c 0.17585 0.46447 > Na 4c 0.34999 0.9702 > O 8d 0.1212 0.0682 0.3177 > O 8d 0.3486 0.25 0.4561 > O 8d 0.1154 0.25 0.7507 > K_POINTS automatic > 2 3 4 1 1 1 > > > The relevant parts of the CIF file for the structure are: > ... > _cell_length_a 9.001(8) > _cell_length_b 6.874(3) > _cell_length_c 5.052(4) > _cell_angle_alpha 90. > _cell_angle_beta 90. > _cell_angle_gamma 90. > _cell_volume 312.58 > _cell_formula_units_Z 4 > _symmetry_space_group_name_H-M 'P n m a' > _symmetry_Int_Tables_number 62 > ... > Fe1 Fe2+ 4 a 0 0 0 . 1. 0 > P1 P5+ 4 c 0.17585(4) 0.25 0.46447(8) . 1. 0 > Na1 Na1+ 4 c 0.34999(9) 0.25 0.9702(2) . 1. 0 > O1 O2- 8 d 0.1212(1) 0.0682(1) 0.3177(2) . 1. 0 > O2 O2- 4 c 0.3486(1) 0.25 0.4561(2) . 1. 0 > O3 O2- 4 c 0.1154(1) 0.25 0.7507(2) . 1. 0 > ... > > John > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] VC-relax collapsing unit cell
I dont know if this is the problem but the last two oxygens are 4c not 8d stefano (sent from my phone) > On 19 Nov 2016, at 00:25, John Bilgerman wrote: > > Hi, > > I've been banging my head against this and cannot find what is likely a silly > mistake despite many tests and lots of reading. > > I'm trying to optimize the (known) structure of NaFePO4 as a test. I'm > starting from the experimental crystal structure, so the drastic collapse of > the unit cell to < 1/2 suggests an issue. > > I know the common problem is inputing the structure wrong, but I've done my > best (and sanity-checked the input/output files with Xcrysden). > > I'm new to QE, any help would be appreciated. > > Input file: > &CONTROL > calculation = 'vc-relax' , > restart_mode = 'from_scratch' , > outdir = './' , > wfcdir = './scratch' , > pseudo_dir = './pseudo' , > disk_io = 'default' , >verbosity = 'high' , > / > &SYSTEM >ibrav = 8, > space_group = 62 , >A = 9.001 , >B = 6.874 , >C = 5.052 , >cosAB = 0 , >cosAC = 0 , >cosBC = 0 , > nat = 6, > ntyp = 4, > ecutwfc = 35 , > ecutrho = 140 , > occupations = 'smearing' , > degauss = 0.02 , > smearing = 'gaussian' , >nspin = 2 , >starting_magnetization(1) = 0.7, >starting_magnetization(2) = 0, >starting_magnetization(3) = 0, >starting_magnetization(4) = 0, > noncolin = .false. , > / > &ELECTRONS > diagonalization = 'david' , > / > &IONS > / > &CELL > / > ATOMIC_SPECIES >Fe 55.0 Fe.pbe-sp-hgh.upf > P 30.0 P.pbe-hgh.upf >Na 22.0 Na.pbe-sp-hgh.upf > O 16.0 O.pbe-hgh.upf > ATOMIC_POSITIONS crystal_sg > Fe 4a > P 4c 0.17585 0.46447 > Na 4c 0.34999 0.9702 > O 8d 0.1212 0.0682 0.3177 > O 8d 0.3486 0.25 0.4561 > O 8d 0.1154 0.25 0.7507 > K_POINTS automatic > 2 3 4 1 1 1 > > > The relevant parts of the CIF file for the structure are: > ... > _cell_length_a 9.001(8) > _cell_length_b 6.874(3) > _cell_length_c 5.052(4) > _cell_angle_alpha 90. > _cell_angle_beta 90. > _cell_angle_gamma 90. > _cell_volume 312.58 > _cell_formula_units_Z 4 > _symmetry_space_group_name_H-M 'P n m a' > _symmetry_Int_Tables_number 62 > ... > Fe1 Fe2+ 4 a 0 0 0 . 1. 0 > P1 P5+ 4 c 0.17585(4) 0.25 0.46447(8) . 1. 0 > Na1 Na1+ 4 c 0.34999(9) 0.25 0.9702(2) . 1. 0 > O1 O2- 8 d 0.1212(1) 0.0682(1) 0.3177(2) . 1. 0 > O2 O2- 4 c 0.3486(1) 0.25 0.4561(2) . 1. 0 > O3 O2- 4 c 0.1154(1) 0.25 0.7507(2) . 1. 0 > ... > > John > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] plotting Band structure in Origin
Dear Everyone, I have a question: I want to plot the bandstructure via graphical software like Origin, however, when I export all the data , and import them into origin, I found out that I cannot adjust the range. I got all the bands in [-20,20], I am hoping anyone could give me an advice on how to replot the bandstructure in a good range also how to put letter W X R T in horizantal axis? Thank you in advance Best regards.___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] VC-relax collapsing unit cell
Hi, I've been banging my head against this and cannot find what is likely a silly mistake despite many tests and lots of reading. I'm trying to optimize the (known) structure of NaFePO4 as a test. I'm starting from the experimental crystal structure, so the drastic collapse of the unit cell to < 1/2 suggests an issue. I know the common problem is inputing the structure wrong, but I've done my best (and sanity-checked the input/output files with Xcrysden). I'm new to QE, any help would be appreciated. Input file: &CONTROL calculation = 'vc-relax' , restart_mode = 'from_scratch' , outdir = './' , wfcdir = './scratch' , pseudo_dir = './pseudo' , disk_io = 'default' , verbosity = 'high' , / &SYSTEM ibrav = 8, space_group = 62 , A = 9.001 , B = 6.874 , C = 5.052 , cosAB = 0 , cosAC = 0 , cosBC = 0 , nat = 6, ntyp = 4, ecutwfc = 35 , ecutrho = 140 , occupations = 'smearing' , degauss = 0.02 , smearing = 'gaussian' , nspin = 2 , starting_magnetization(1) = 0.7, starting_magnetization(2) = 0, starting_magnetization(3) = 0, starting_magnetization(4) = 0, noncolin = .false. , / &ELECTRONS diagonalization = 'david' , / &IONS / &CELL / ATOMIC_SPECIES Fe 55.0 Fe.pbe-sp-hgh.upf P 30.0 P.pbe-hgh.upf Na 22.0 Na.pbe-sp-hgh.upf O 16.0 O.pbe-hgh.upf ATOMIC_POSITIONS crystal_sg Fe 4a P 4c 0.17585 0.46447 Na 4c 0.34999 0.9702 O 8d 0.1212 0.0682 0.3177 O 8d 0.3486 0.25 0.4561 O 8d 0.1154 0.25 0.7507 K_POINTS automatic 2 3 4 1 1 1 The relevant parts of the CIF file for the structure are: ... _cell_length_a 9.001(8) _cell_length_b 6.874(3) _cell_length_c 5.052(4) _cell_angle_alpha 90. _cell_angle_beta 90. _cell_angle_gamma 90. _cell_volume 312.58 _cell_formula_units_Z 4 _symmetry_space_group_name_H-M 'P n m a' _symmetry_Int_Tables_number 62 ... Fe1 Fe2+ 4 a 0 0 0 . 1. 0 P1 P5+ 4 c 0.17585(4) 0.25 0.46447(8) . 1. 0 Na1 Na1+ 4 c 0.34999(9) 0.25 0.9702(2) . 1. 0 O1 O2- 8 d 0.1212(1) 0.0682(1) 0.3177(2) . 1. 0 O2 O2- 4 c 0.3486(1) 0.25 0.4561(2) . 1. 0 O3 O2- 4 c 0.1154(1) 0.25 0.7507(2) . 1. 0 ... John ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] MF
Dear experts, Does setting lspinorb=true noncolin=true fixed_magnetization constraint_magnetization apply a magnetic field to the system under study? *--* *Regards,* *Ashkan Shekaari* *Plasma Physics Research Center* *Science and Research Branch* *I A U, 14778-93855 Tehran, Iran.* ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Phonon Restarting From Killed Job
Hello, I've tried to hunt through the forums for an answer, and tried the few suggestions that were there (removing restart* files, etC), but nothing is working - if there is a forum entry I missed please let me know! I am running phonon calculations across an n*n*n grid. After the first few q-points have been successfully calculated, the job was killed (not using the max_seconds command). On restarting, I get the iotk_scan_tag error, which has been chalked up previously to a gfortran error. However, if the calculation does make it to the max_seconds, there is no problem in restarting. Is there any other way to make the code recognise at least the q-points that have already been calculated? At present I must restart the entire calculation. Very many thanks for any assistance, Best wishes, Adam -- University of Edinbrugh The University of Edinburgh is a charitable body, registered in Scotland, with registration number SC005336. ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
