HSE and spin-orbit coupling together are not working.
Posted: Thu Dec 23, 2010 12:43 pm
I am doing the band-structure calculation for Ge using HSE and spin-orbit coupling (SOC). With HSE or SOC (with PBE) alone, it's working and give correct band-structure. But when I try to do with HSE potential with SOC - on the job gets killed.
For HSE:
1step: I do normal DFT-SCF calculation with IALGO = 53
2step: I continue the job with the WAVECAR file obtained in the 1step.
FOR HSE+SOC:
1step: I did normal DFT-SCF calculation with IALGO = 53
System = Ge
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge : 1-file 2-atom 10-const
Electronic Relaxation 1
IALGO = 53
ENCUT = 450 eV
NELM = 60
NELMIN = 0
NELMDL = 6 # of ELM STEP m
EDIFF = 1E-05 stopping cretiria for ELM
MAGMOM = 2*1
LMAXMIX = 4
INIMIX = 0
AMIX = 0.2
BMIX = 0.0001
AMIX_MAG = 0.8
BMIX_MAG = 0.0001
MAXMIX = -12
Ionic Relaxation
EDIFFG = -5.E-03 stopping-criterion for IOM
NSW = 0 number of steps for IOM #
ISIF = 2
ISYM = 2
ISPIN = 2
IBRION = 1
DOS related values:
SIGMA = 0.05
ISMEAR = 2 broad. in eV, -4-tet -1-fermi 0 gaus
NBAND = 20
KPOINTS:
K Points : Autometic mesh
0 ! number of k-points = 0 ->automatic generation scheme
Monkhorst Pack
7 7 7 ! grid 10x10x10
0 0 0 ! shift (0,0,0 gamma point)
POSCAR:
cubic, Ge, lattice structure -diamond
5.6579 ! universal scaling factor
0.0 0.5 0.5 ! 1st Bravais lattice vector
0.5 0.0 0.5
0.5 0.5 0.0
2 !no. of atom per species
direct
0.00 0.00 0.00 T T T
0.25 0.25 0.25 T T T
2step: I submitted job after adding LSORBIT = .TRUE and SAXIS = 1 0 0
My INCAR file for the 2step is as follows:
System = Ge
Start parameter for this run:
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge : 1-file 2-atom 10-const
Electronic Relaxation 1
IALGO = 53
ENCUT = 450 eV
NELM = 60
NELMIN = 0
NELMDL = 6 # of ELM STEP m
EDIFF = 1E-05 stopping cretiria for ELM
LSORBIT = .TRUE.
SAXIS = 1 0 0
GGA_COMPAT=.FALSE.
LMAXMIX = 4
INIMIX = 0
AMIX = 0.2
BMIX = 0.0001
AMIX_MAG = 0.8
BMIX_MAG = 0.0001
MAXMIX = -12
Ionic Relaxation
EDIFFG = -5.E-03 stopping-criterion for IOM
NSW = 0 number of steps for IOM #
ISIF = 2
ISYM = 0
ISPIN = 2
IBRION = 1
LPLANE = .TRUE.
NPAR = 4
NSIM = 4
POTIM = 0.5 time-step for ion-motion
DOS related values:
SIGMA = 0.05
ISMEAR = 2 broad. in eV, -4-tet -1-fermi 0 gaus
NBAND = 20
=============================================
the output file is :
0: running on 4 nodes
0: distr: one band on 1 nodes, 4 groups
0: vasp.5.2.2 15Apr09 complex
0: POSCAR found : 1 types and 2 ions
0: LDA part: xc-table for Pade appr. of Perdew
0: POSCAR, INCAR and KPOINTS ok, starting setup
0: WARNING: small aliasing (wrap around) errors must be expected
0: FFT: planning ...( 1 )
0: reading WAVECAR
0: entering main loop
0: N E dE d eps ncg rms
ort
0: DAV: 1 0.520373003685E+02 0.52037E+02 -0.27392E+03 6860 0.645E+
02
0: DAV: 2 0.226903075336E+02 -0.29347E+02 -0.24843E+02 6860 0.192E+
02
0: DAV: 3 0.166910280355E+02 -0.59993E+01 -0.54796E+01 6860 0.137E+
02
0: DAV: 4 0.147062426222E+02 -0.19848E+01 -0.18918E+01 6860 0.115E+
02
0: DAV: 5 0.137809453126E+02 -0.92530E+00 -0.89691E+00 6860 0.107E+
02
0: DAV: 6 0.132166279802E+02 -0.56432E+00 -0.55214E+00 6860 0.102E+
02
0: N E dE rms(c)
rank 1 in job 1 c5pc4b_43490 caused collective abort of all ranks
exit status of rank 1: killed by signal 11
==========================
I tried with existing WAVECAR which I obtained in the 1step then also it gave me error:
ISTART = 1
ICHARG=2 and with 0 also
ERROR: while reading WAVECAR, plane wave coefficients changed 1882
0: 941
==========================
With this combination also job get canceled
ISTART = 0
ICHARG = 1
0: magnetization density read from file 1
0: entering main loop
0: N E dE d eps ncg rms
ort
0: DAV: 1 0.514686907602E+02 0.51469E+02 -0.27194E+03 6860 0.645E+
02
0: DAV: 2 0.225594555729E+02 -0.28909E+02 -0.24453E+02 6860 0.192E+
02
0: DAV: 3 0.165960050920E+02 -0.59635E+01 -0.54449E+01 6860 0.137E+
02
0: DAV: 4 0.144538163950E+02 -0.21422E+01 -0.20375E+01 6860 0.115E+
02
0: DAV: 5 0.133349717043E+02 -0.11188E+01 -0.10880E+01 6860 0.105E+
02
0: DAV: 6 0.126042415651E+02 -0.73073E+00 -0.71364E+00 6860 0.993E+
01
0: N E dE rms(c)
rank 2 in job 1 c5pc4b_38230 caused collective abort of all ranks
exit status of rank 2: killed by signal 9
rank 1 in job 1 c5pc4b_38230 caused collective abort of all ranks
exit status of rank 1: killed by signal 9
==================================
Is it due to IALGO = 53 which is not working for SOC calculation. I found in the manual that for HSE one can use only IALGO = 53 or 58.
If anyone can suggest or tell me what is the problem. I'm using VASP 5.2 parallel version.
Is there any mistakes in my input file? Any comments and suggestions are appreciated.
For HSE:
1step: I do normal DFT-SCF calculation with IALGO = 53
2step: I continue the job with the WAVECAR file obtained in the 1step.
FOR HSE+SOC:
1step: I did normal DFT-SCF calculation with IALGO = 53
System = Ge
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge : 1-file 2-atom 10-const
Electronic Relaxation 1
IALGO = 53
ENCUT = 450 eV
NELM = 60
NELMIN = 0
NELMDL = 6 # of ELM STEP m
EDIFF = 1E-05 stopping cretiria for ELM
MAGMOM = 2*1
LMAXMIX = 4
INIMIX = 0
AMIX = 0.2
BMIX = 0.0001
AMIX_MAG = 0.8
BMIX_MAG = 0.0001
MAXMIX = -12
Ionic Relaxation
EDIFFG = -5.E-03 stopping-criterion for IOM
NSW = 0 number of steps for IOM #
ISIF = 2
ISYM = 2
ISPIN = 2
IBRION = 1
DOS related values:
SIGMA = 0.05
ISMEAR = 2 broad. in eV, -4-tet -1-fermi 0 gaus
NBAND = 20
KPOINTS:
K Points : Autometic mesh
0 ! number of k-points = 0 ->automatic generation scheme
Monkhorst Pack
7 7 7 ! grid 10x10x10
0 0 0 ! shift (0,0,0 gamma point)
POSCAR:
cubic, Ge, lattice structure -diamond
5.6579 ! universal scaling factor
0.0 0.5 0.5 ! 1st Bravais lattice vector
0.5 0.0 0.5
0.5 0.5 0.0
2 !no. of atom per species
direct
0.00 0.00 0.00 T T T
0.25 0.25 0.25 T T T
2step: I submitted job after adding LSORBIT = .TRUE and SAXIS = 1 0 0
My INCAR file for the 2step is as follows:
System = Ge
Start parameter for this run:
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge : 1-file 2-atom 10-const
Electronic Relaxation 1
IALGO = 53
ENCUT = 450 eV
NELM = 60
NELMIN = 0
NELMDL = 6 # of ELM STEP m
EDIFF = 1E-05 stopping cretiria for ELM
LSORBIT = .TRUE.
SAXIS = 1 0 0
GGA_COMPAT=.FALSE.
LMAXMIX = 4
INIMIX = 0
AMIX = 0.2
BMIX = 0.0001
AMIX_MAG = 0.8
BMIX_MAG = 0.0001
MAXMIX = -12
Ionic Relaxation
EDIFFG = -5.E-03 stopping-criterion for IOM
NSW = 0 number of steps for IOM #
ISIF = 2
ISYM = 0
ISPIN = 2
IBRION = 1
LPLANE = .TRUE.
NPAR = 4
NSIM = 4
POTIM = 0.5 time-step for ion-motion
DOS related values:
SIGMA = 0.05
ISMEAR = 2 broad. in eV, -4-tet -1-fermi 0 gaus
NBAND = 20
=============================================
the output file is :
0: running on 4 nodes
0: distr: one band on 1 nodes, 4 groups
0: vasp.5.2.2 15Apr09 complex
0: POSCAR found : 1 types and 2 ions
0: LDA part: xc-table for Pade appr. of Perdew
0: POSCAR, INCAR and KPOINTS ok, starting setup
0: WARNING: small aliasing (wrap around) errors must be expected
0: FFT: planning ...( 1 )
0: reading WAVECAR
0: entering main loop
0: N E dE d eps ncg rms
ort
0: DAV: 1 0.520373003685E+02 0.52037E+02 -0.27392E+03 6860 0.645E+
02
0: DAV: 2 0.226903075336E+02 -0.29347E+02 -0.24843E+02 6860 0.192E+
02
0: DAV: 3 0.166910280355E+02 -0.59993E+01 -0.54796E+01 6860 0.137E+
02
0: DAV: 4 0.147062426222E+02 -0.19848E+01 -0.18918E+01 6860 0.115E+
02
0: DAV: 5 0.137809453126E+02 -0.92530E+00 -0.89691E+00 6860 0.107E+
02
0: DAV: 6 0.132166279802E+02 -0.56432E+00 -0.55214E+00 6860 0.102E+
02
0: N E dE rms(c)
rank 1 in job 1 c5pc4b_43490 caused collective abort of all ranks
exit status of rank 1: killed by signal 11
==========================
I tried with existing WAVECAR which I obtained in the 1step then also it gave me error:
ISTART = 1
ICHARG=2 and with 0 also
ERROR: while reading WAVECAR, plane wave coefficients changed 1882
0: 941
==========================
With this combination also job get canceled
ISTART = 0
ICHARG = 1
0: magnetization density read from file 1
0: entering main loop
0: N E dE d eps ncg rms
ort
0: DAV: 1 0.514686907602E+02 0.51469E+02 -0.27194E+03 6860 0.645E+
02
0: DAV: 2 0.225594555729E+02 -0.28909E+02 -0.24453E+02 6860 0.192E+
02
0: DAV: 3 0.165960050920E+02 -0.59635E+01 -0.54449E+01 6860 0.137E+
02
0: DAV: 4 0.144538163950E+02 -0.21422E+01 -0.20375E+01 6860 0.115E+
02
0: DAV: 5 0.133349717043E+02 -0.11188E+01 -0.10880E+01 6860 0.105E+
02
0: DAV: 6 0.126042415651E+02 -0.73073E+00 -0.71364E+00 6860 0.993E+
01
0: N E dE rms(c)
rank 2 in job 1 c5pc4b_38230 caused collective abort of all ranks
exit status of rank 2: killed by signal 9
rank 1 in job 1 c5pc4b_38230 caused collective abort of all ranks
exit status of rank 1: killed by signal 9
==================================
Is it due to IALGO = 53 which is not working for SOC calculation. I found in the manual that for HSE one can use only IALGO = 53 or 58.
If anyone can suggest or tell me what is the problem. I'm using VASP 5.2 parallel version.
Is there any mistakes in my input file? Any comments and suggestions are appreciated.