ABINIT Discussion Forums

hello everybody I ran rf1 lesson for LaCoO3 in rhombohedral phase and these are my results I don't know which are Lo and which are TO? thanks 46.067 84.397 143.045 152.072 151.161 125.892 201.417 178.200 174.951 303.609 299.699 264.055 323.236 318.019 304.935 412.377 355.282 338.717 492.908 488.499 ...

hello I ran fr1 lesson and the error in log is this please help me iterations are completed or convergence reached---- outwf : write wavefunction to file tmrf1_xo_DS3_1WF1 forrtl: No space left on device forrtl: severe (38): error during write, unit 2, file /root/ABINIT/Tutorial/Ro5/tmrf1_xo_DS3_1WF...

hello
I used an old version of ABINIT that has abinis instead of abinit
and also this error occurred after running for about 1 day not at first!

hello I ran rf1 lesson but in chapter 5 n error occurred and I don't know what must I do? an error was something like this abinis unknown abinis unknown abinis unknown abinis unknown abinis unknown and sometimes without any error in log stop the program please help me thanks

hello I ran rf1 lesson for LaCoO3 in cubic phase and I had an error about lowing memory my problem was solved because I wrote xcart instead of xred but now again I have this error in 3th program in rf1 lesson for LaCoO3 in rhombohedral phase and when I decrease the ecut for example both memory (memo...

hello I ran the 6th lesson of rf1 and after 4 days running an error occurs! The error is: hdr_check: WARNING - Restart of self-consistent calculation need translated wavefunctions. Indeed, critical differences between current calculation and restart file have been detected in: * the number, position...

hello everybody I want to know if it is better to run rf1 lessons in 1 folder and rename the first output file or run in different folders and copy the output files in folders? tmrf1_6.in tmrf1_6.out tmrf1_xi tmrf1_xo tmrf1_x ../../Psps_for_tests/57la.pspnc ../../Psps_for_tests/27co.pspnc ../../Psps...

hello I have the phonon frequencies for LaCoO3 but I don't know which of them are LO and TO? Phonon frequencies in cm-1 : - 4.823958E+01 4.823958E+01 4.964588E+01 2.410723E+02 2.410723E+02 - 2.420758E+02 2.576340E+02 2.576370E+02 2.576370E+02 4.151637E+02 - 4.167719E+02 4.167719E+02 5.579571E+02 5.5...

hello I calculated the ohonon frequencies for LaCoO3 and I displaced only 1 atom of 5 atoms in a cell I want to know according to my output is it enough to displace only 1 atom, or I must displace more? thanks 0.0 0.0 0.0 1/2 1/2 1/2 0.502 0.5 0.0 0.5 0.0 0.5 0.0 0.5 0.5 and the output: Phonon wavev...

hello
I really suprised when I ran my program one more time this morning with xred instead of xcart
and this time it recognized rhombohedral phase!!!!
I don't know what was wrong with my inputs last night, but this time it was correct.
thanks alot for your help

hello
I used both xcart and xred and the error for them is the same
Could you please help me for this important problem
thanks

hello this is my input file # Crystalline LaCoO3(rhombohedral) : computation of the total energy # #Specific to ground state calculation kptopt 1 tolvrs 1.0d-11 iscf 5 ####################################################################### #Common input variables #Definition of the unit cell acell 3...

hello I want to know for LaCoO3 in rhombohedral phase what the atomic positions are? I have them but when I ran the program it didn't recognize rhombohedral and showed triclinic!! I think maybe they aren't accurat plesae help me thanks xcart 0.2500 0.2500 0.2500 0.7500 0.7500 0.7500 0.0000 0.0000 0....

hello
thank you for your help
I use .pspnc pseudopotentials for my program, can you help me and say if it's right or no?
thanks alot

hello
in rhombohedral phsae LaCoO3 has 10 atoms in unit cell
thanks

hello I have an important question about memory I ran lesson 41 for LaCoO3 with this inputs # Crystalline LaCoO3(rhombohedral) : optimization of the lattice parameter # at fixed number of k points and broadening. #Definition of occupation numbers occopt 4 tsmear 0.05 #Definition of the unit cell ace...

hello I want to calculate the phonon for LaCoO3 but not in cubic structure, I want to calculate it in rhombohedral phase but i don't know how the input variables change? please help me thanks #Response-function calculation, with q=0 rfphon 1 # Will consider phonon-type perturbation rfatpol 1 2 # All...

hello I want to know how to increase the allocated memory for testing purposes? I need more memory and I had to decrease some of my input variables. the error is: Biggest array : f_fftgr(disk), with 1054.6895 MBytes. memana : allocated an array of 1054.690 Mbytes, for testing purposes. memana : ERRO...

hello I want to calculate phonon frequencies for LaCoO3 and in first step I ran first program of 5th lesson but even with 200 nstep energy didn't converge! I think maybe I want to change dimac but I don't know what must I do! please help me thanks my inputs are: # Crystalline LaCoO3 # #Specific to g...

hello I want to optimize the acell for LaCoO3 and my input variables are: Crystalline LaCoO3(cubic) : optimization of the lattice parameter # at fixed number of k points and broadening. #Definition of occupation numbers occopt 4 tsmear 0.05 #Definition of the unit cell acell 3*7.22 rprim 1.0 0.0 0.0...

hello I ran rf1 lesson for LaCoO3 my input variables are: # Crystalline LaCoO3(cubic) : computation of the total energy # #Specific to ground state calculation kptopt 1 tolvrs 1.0d-18 iscf 5 ####################################################################### #Common input variables #Definition o...