Problem in Scf convergence in different version of VASP
Posted: Tue Feb 28, 2023 6:23 pm
Hello Developers,
I am Sourav Rudra, PhD student from JNCASR, India. I am a beginner of VASP. Currently for one of my projects. I have used VASP. But I have found some issue with Scf convergence to my system. The system has 4f electrons. I have tried both VASP-6.3.2 and VASP-5.4.4 to converge my system with 40 cores and NCORE=4 in INCAR. The Scf is converged in version 5.4.4 but it is not converged for version 6.3.2. For version 6.3.2 some time it converges some time it not. I can not find any way to resolve it. I am not understand why the Scf is converged in Vasp 5.4.4 but not in 6.3.2. I have attached results of both version here as tar file. Please find the attachment here. Also At the time of bands calculation using the CHGCAR of converged Scf calculation I am getting to much of stress in bands OUTCAR file, But Scf OUTCAR showing stress of 0.3 kb but bands OUTCAR prints stress 12097 kb. I am not getting this point why the stress is too much high in bands calculation but Scf shows a small stress indicating relaxed structure. Also, with reducing SIGMA, the Scf is not converging in version 5.4.4 also. The system is converged for SIGMA=0.05 and ISMEAR=0 in version 5.4.4.
Please help me regarding this issue. I am looking forward for your answer.
Thanks with best regards,
Sourav Rudra
I am Sourav Rudra, PhD student from JNCASR, India. I am a beginner of VASP. Currently for one of my projects. I have used VASP. But I have found some issue with Scf convergence to my system. The system has 4f electrons. I have tried both VASP-6.3.2 and VASP-5.4.4 to converge my system with 40 cores and NCORE=4 in INCAR. The Scf is converged in version 5.4.4 but it is not converged for version 6.3.2. For version 6.3.2 some time it converges some time it not. I can not find any way to resolve it. I am not understand why the Scf is converged in Vasp 5.4.4 but not in 6.3.2. I have attached results of both version here as tar file. Please find the attachment here. Also At the time of bands calculation using the CHGCAR of converged Scf calculation I am getting to much of stress in bands OUTCAR file, But Scf OUTCAR showing stress of 0.3 kb but bands OUTCAR prints stress 12097 kb. I am not getting this point why the stress is too much high in bands calculation but Scf shows a small stress indicating relaxed structure. Also, with reducing SIGMA, the Scf is not converging in version 5.4.4 also. The system is converged for SIGMA=0.05 and ISMEAR=0 in version 5.4.4.
Please help me regarding this issue. I am looking forward for your answer.
Thanks with best regards,
Sourav Rudra