[Wien] Error in First SCF cycle

2018-01-25 Thread mostefa djermouni
  Unknown   Unknown  Unknown libc-2.24.so   2B65F6AED2B1  __libc_start_main Unknown  Unknown lapw2c 004036AA  Unknown   Unknown  Unknown Thanks in advance. --- Dr. Mostefa DJERMOUNI Laboratoire

[Wien] Error after compilation

2018-01-22 Thread mostefa djermouni
/libmkl_lapack95_ilp64.a -Wl,--start-group $(MKLROOT)/lib/intel64/libmkl_intel_ilp64.a $(MKLROOT)/lib/intel64/libmkl_intel_thread.a $(MKLROOT)/lib/intel64/libmkl_core.a -Wl,--end-group -liomp5 -lpthread -lm -ldl Thanks in advance. --- Dr. Mostefa DJERMOUNI

[Wien] PbTiO3.struct (strained)

2014-11-28 Thread mostefa djermouni
Dear Oleg Rubel I need a structural fils (PbTiO3.struct) of Tutorial_3 in wien2k workshop (for equilibrium and strained tetragonal). thank you in advance. --- Mostefa DJERMOUNI Laboratoire de Physique Computationnelle des Matériaux -LPCM

[Wien] Spontanouse Polarization

2014-07-20 Thread mostefa djermouni
. --- Mostefa DJERMOUNI Modeling and Simulation in Materials Science Laboratory University of Sidi Bel-Abbes 22000 Sidi Bel-Abbes, Algeria Tel: +213 795 626 105 --- lambda0.berrypi Description

[Wien] Tr : Spontaneous polarization with Berry phase method

2013-11-05 Thread mostefa djermouni
spontaneous polarization ? whith LSDA+U and antiferromagnetic state (AFM-C) or LSDA and Non-Mgnetic state (NM).   Cordially  --- Mostefa DJERMOUNI Modeling and Simulation in Materials Science Laboratory University of Sidi Bel-Abbes 22000 Sidi Bel-Abbes

[Wien] (no subject)

2013-11-01 Thread mostefa djermouni
. --- Mostefa DJERMOUNI Modeling and Simulation in Materials Science Laboratory University of Sidi Bel-Abbes 22000 Sidi Bel-Abbes, Algeria Tel: +213 795 626 105 --- BiCoO3.struct Description

[Wien] Spontaneous polarization with Berry phase method

2013-11-01 Thread mostefa djermouni
. --- Mostefa DJERMOUNI Modeling and Simulation in Materials Science Laboratory University of Sidi Bel-Abbes 22000 Sidi Bel-Abbes, Algeria Tel: +213 795 626 105 --- BiCoO3.struct Description

[Wien] BerryPI error

2012-11-16 Thread mostefa djermouni
import OrderedDict as orderedDict ImportError: cannot import name OrderedDict Note: I have Python2.6 Thanks in advence? --- Mostefa DJERMOUNI Modeling and Simulation in Materials Science Laboratory University of Sidi Bel-Abbes 22000 Sidi Bel-Abbes

[Wien] case.inoabp

2012-11-03 Thread mostefa djermouni
--- Mostefa DJERMOUNI Modeling and Simulation in Materials Science Laboratory University of Sidi Bel-Abbes 22000 Sidi Bel-Abbes, Algeria Tel: +213 795 626 105 --- -- next part -- An HTML attachment

[Wien] Valence_Configuration_in_d-shell

2012-10-08 Thread mostefa djermouni
Dear Prof.?Stefaan Cottenier, Thank you so much Professor for your response, I appreciate it a lot. I will do my FSM-calculation without changing in case.inst (with default spin-polarized case)??? Best regards. ? --- Mostefa DJERMOUNI Modeling

[Wien] Valence_Configuration_in_d-shell

2012-10-01 Thread mostefa djermouni
)? If your answer is Co+3, How can I do this with 1 electron more? Best regards. ? --- Mostefa DJERMOUNI Modeling and Simulation in Materials Science Laboratory University of Sidi Bel-Abbes 22000 Sidi Bel-Abbes, Algeria Tel: +213 795 626 105

[Wien] Valence_Configuration_in_d-shell

2012-09-24 Thread mostefa djermouni
electron more? Best regards. ? --- Mostefa DJERMOUNI Modeling and Simulation in Materials Science Laboratory University of Sidi Bel-Abbes 22000 Sidi Bel-Abbes, Algeria Tel: +213 795 626 105

[Wien] LSTART Error

2012-09-21 Thread mostefa djermouni
for the inconvenience this may have caused. Best regards. ? --- Mostefa DJERMOUNI Modeling and Simulation in Materials Science Laboratory University of Sidi Bel-Abbes 22000 Sidi Bel-Abbes, Algeria Tel: +213 795 626 105

[Wien] LSTART Error

2012-09-18 Thread mostefa djermouni
for the inconvenience this may have caused. Best regards. ? --- Mostefa DJERMOUNI Modeling and Simulation in Materials Science Laboratory University of Sidi Bel-Abbes 22000 Sidi Bel-Abbes, Algeria Tel: +213 795 626 105

[Wien] LSTART Error

2012-09-16 Thread mostefa djermouni
After reading your response, I guess that I have work with 5+2(HS), 4+3(IS) and 3.5+3.5(LS). Looking forward to your response. Best regards. --- Mostefa DJERMOUNI Modeling and Simulation in Materials Science Laboratory University of Sidi Bel-Abbes

[Wien] Re : LSTART Error

2012-09-15 Thread mostefa djermouni
. --- Mostefa DJERMOUNI Modeling and Simulation in Materials Science Laboratory University of Sidi Bel-Abbes 22000 Sidi Bel-Abbes, Algeria Tel: +213 795 626 105 --- -- next part -- An HTML

[Wien] LSTART Error

2012-09-14 Thread mostefa djermouni
. --- Mostefa DJERMOUNI Modeling and Simulation in Materials Science Laboratory University of Sidi Bel-Abbes 22000 Sidi Bel-Abbes, Algeria Tel: +213 795 626 105 --- Dear Wien2k Users, I

[Wien] Divalent Configuration Error

2012-09-13 Thread mostefa djermouni
,-4,0.0 N 6,-1,1.0 N 6,-1,1.0 N O He 3 2,-1,1.0 N 2,-1,1.0 N 2, 1,1.0 N 2, 1,1.0 N 2,-2,2.0 N 2,-2,0.0 N END of input (instgen_lapw) What shall I do to fix this problem ? Thanks in advance --- Mostefa DJERMOUNI

[Wien] LSTART Error

2012-09-11 Thread mostefa djermouni
,-4,0.0 N 6,-1,1.0 N 6,-1,1.0 N O He 3 2,-1,1.0 N 2,-1,1.0 N 2, 1,1.0 N 2, 1,1.0 N 2,-2,2.0 N 2,-2,0.0 N END of input (instgen_lapw) What shall I do to fix this problem ? Thanks in advance --- Mostefa DJERMOUNI Modeling