[Pw_forum] CuO bulk Error during compilation
Hi, Please be polite and sign your message with your name and affiliation. I see one problem that you have ntyp=2 when it should be 3 since you have 3 things in ATOMIC_SPECIES. Mike Sullivan Institute of High Performance Computing, Singapore michael at ihpc.a-star.edu.sg http://www.sullivan.sg/ On 02-Oct-2011, at 7:08 PM, ambesh dixit wrote: > Dear all, > > I tried to compile bulk CuO SCF calculation using following input file, > which i built. > > &CONTROL > calculation = 'scf' , > restart_mode = 'from_scratch' , > outdir = '/home/espresso/espresso-4.3.2/tmpCuO/' , > pseudo_dir = '/home/espresso/espresso-4.3.2/pseudo/' , > prefix = 'CuO' , > tstress = .true. , > tprnfor = .true. , > / > &SYSTEM >ibrav = 12, >celldm(1) = 5.137, >celldm(2) = 0.91356823, >celldm(3) = 0.66731555, >celldm(4) = -0.165839393, > nat = 8, > ntyp = 2, > ecutwfc = 35 , > ecutrho = 240.0 , > nbnd = 50, > occupations = 'smearing' , > degauss = 0.01 , > smearing = 'gaussian' , >nspin = 2 , >starting_magnetization(1) = 0.50, >starting_magnetization(2) = -0.50, > > / > &ELECTRONS > conv_thr = 1.0d-6 , > mixing_mode = 'plain' , > mixing_beta = 0.3 , > mixing_fixed_ns = 0, > / > ATOMIC_SPECIES > Cu163.546 Cu.pbe-paw_kj.UPF > Cu263.546 Cu.pbe-paw_kj.UPF > O1 15.99940 O.pbe-rrkjus.UPF > > ATOMIC_POSITIONS crystal > Cu1 0.25000 0.25000 0.0 > Cu2 0.75000 0.75000 0.0 > Cu2 0.75000 0.25000 0.5 > Cu1 0.25000 0.75000 0.5 > O10.0 0.41987 0.25000 > O10.0 0.58043 0.75000 > O10.5 0.91957 0.25000 > O10.5 0.08013 0.75000 > > K_POINTS automatic > 4 4 4 0 0 0 > > After running pw.x i got following error > > Warning: cardO1 15.9994 O.PBE-RRKJUS.UPF ignored > > > %% > from read_cards : error # 5 > species O1 in ATOMIC_POSITIONS is nonexistent > > %% > > stopping ... > > > I dont understand why, evenwhen i visualize using VESTA or xcrysden, there is > no problem in getting right monoclinic structure. Kindly suggest where is > problem. > > > > Thanks > > > "1991-2011 - Creating Growth, Enhancing Lives. Commemorating A*STAR's 20 Years of Science, Technology and Research in Singapore." IHPC Values :: Impact :: Honesty :: Performance :: Co-operation This email is confidential and may be privileged. If you are not the intended recipient, please delete it and notify us immediately. Please do not copy or use it for any purpose, or disclose its contents to any other person. Thank you.
[Pw_forum] CuO bulk Error during compilation
Since you defined there are 2 types of elements, but in ATOMIC_POSITIONS, you defined 3 kinds, i.e., Cu1, Cu2 and O1. You have at least 2 choices. 1, remove the number behind elements' symble and combined Cu1 and Cu2 as one element, Cu; 2, change the parameter ntyp from 2 to 3. -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea At 2011-10-02 19:08:53,"ambesh dixit" wrote: Dear all, I tried to compile bulk CuO SCF calculation using following input file, which i built. &CONTROL calculation = 'scf' , restart_mode = 'from_scratch' , outdir = '/home/espresso/espresso-4.3.2/tmpCuO/' , pseudo_dir = '/home/espresso/espresso-4.3.2/pseudo/' , prefix = 'CuO' , tstress = .true. , tprnfor = .true. , / &SYSTEM ibrav = 12, celldm(1) = 5.137, celldm(2) = 0.91356823, celldm(3) = 0.66731555, celldm(4) = -0.165839393, nat = 8, ntyp = 2, ecutwfc = 35 , ecutrho = 240.0 , nbnd = 50, occupations = 'smearing' , degauss = 0.01 , smearing = 'gaussian' , nspin = 2 , starting_magnetization(1) = 0.50, starting_magnetization(2) = -0.50, / &ELECTRONS conv_thr = 1.0d-6 , mixing_mode = 'plain' , mixing_beta = 0.3 , mixing_fixed_ns = 0, / ATOMIC_SPECIES Cu163.546 Cu.pbe-paw_kj.UPF Cu263.546 Cu.pbe-paw_kj.UPF O1 15.99940 O.pbe-rrkjus.UPF ATOMIC_POSITIONS crystal Cu1 0.25000 0.25000 0.0 Cu2 0.75000 0.75000 0.0 Cu2 0.75000 0.25000 0.5 Cu1 0.25000 0.75000 0.5 O10.0 0.41987 0.25000 O10.0 0.58043 0.75000 O10.5 0.91957 0.25000 O10.5 0.08013 0.75000 K_POINTS automatic 4 4 4 0 0 0 After running pw.x i got following error Warning: cardO1 15.9994 O.PBE-RRKJUS.UPF ignored %% from read_cards : error # 5 species O1 in ATOMIC_POSITIONS is nonexistent %% stopping ... I dont understand why, evenwhen i visualize using VESTA or xcrysden, there is no problem in getting right monoclinic structure. Kindly suggest where is problem. Thanks -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111002/2d4bf0dd/attachment.htm
[Pw_forum] CuO bulk Error during compilation
Dear all, I tried to compile bulk CuO SCF calculation using following input file, which i built. &CONTROL calculation = 'scf' , restart_mode = 'from_scratch' , outdir = '/home/espresso/espresso-4.3.2/tmpCuO/' , pseudo_dir = '/home/espresso/espresso-4.3.2/pseudo/' , prefix = 'CuO' , tstress = .true. , tprnfor = .true. , / &SYSTEM ibrav = 12, celldm(1) = 5.137, celldm(2) = 0.91356823, celldm(3) = 0.66731555, celldm(4) = -0.165839393, nat = 8, ntyp = 2, ecutwfc = 35 , ecutrho = 240.0 , nbnd = 50, occupations = 'smearing' , degauss = 0.01 , smearing = 'gaussian' , nspin = 2 , starting_magnetization(1) = 0.50, starting_magnetization(2) = -0.50, / &ELECTRONS conv_thr = 1.0d-6 , mixing_mode = 'plain' , mixing_beta = 0.3 , mixing_fixed_ns = 0, / ATOMIC_SPECIES Cu163.546 Cu.pbe-paw_kj.UPF Cu263.546 Cu.pbe-paw_kj.UPF O1 15.99940 O.pbe-rrkjus.UPF ATOMIC_POSITIONS crystal Cu1 0.25000 0.25000 0.0 Cu2 0.75000 0.75000 0.0 Cu2 0.75000 0.25000 0.5 Cu1 0.25000 0.75000 0.5 O10.0 0.41987 0.25000 O10.0 0.58043 0.75000 O10.5 0.91957 0.25000 O10.5 0.08013 0.75000 K_POINTS automatic 4 4 4 0 0 0 After running pw.x i got following error Warning: cardO1 15.9994 O.PBE-RRKJUS.UPF ignored %% from read_cards : error # 5 species O1 in ATOMIC_POSITIONS is nonexistent %% stopping ... I dont understand why, evenwhen i visualize using VESTA or xcrysden, there is no problem in getting right monoclinic structure. Kindly suggest where is problem. Thanks -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111002/46cf0120/attachment.htm
[Pw_forum] A Question about ILDOS on different planes
Dear All, Hi. I got obsessed with finding LDOS on parallel planes of a structure and I am trying to find a way to get some results. In the last attempt, I calculated ILDOS on the plane denoted by: e1(1) = 1, e1(2) = 0, e1(3) = 0, e2(1) = 0, e2(2) = 1, e2(3) = 0, e3(1) = 0, e3(2) = 0, e3(3) = 0, in the hope that I get the ILDOS on the plane at the bottom of the structure, and the other time with: e1(1) = 1, e1(2) = 0, e1(3) = 0, e2(1) = 0, e2(2) = 1, e2(3) = 0, e3(1) = 0, e3(2) = 0, e3(3) = 0.5, for getting ILDOS on the plane in the middle of the structure. However, to my surprise, the results are just the same for the same range of the energy. I was wondering whether the post possessing is working properly or I made a mistake. I really appreciate your help and suggestion. P. Shok PhD candidate at UMD. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111002/bc310c19/attachment-0001.htm
