Responce calculations and PAW datasets
Posted: Wed Sep 15, 2010 7:19 pm
Hello, abinit users!
I am trying to do a responce calculation with PAW potentials. Converging density is quickly done but the problem occurs when i try to converge wavefunctions using iscf -3
It seems, that the system does not converge at all, as can be seen in output
Is it a general limitation of current abinit implementation or am i missing some option?
Second question is more general and regards doing responce calculations with wavefunctions loaded from _WFK file (.fhi pseudopotentials). Restarting produces get following warning:
allthough i set istwfk *1 during initial run. Is this warning rather harmless or does it have negative consequences regarding calculations? Is there a way to get rid of this warning? Till now i did RF calculations this way:
- convergence of density with kptopt 3 and shiftk 0 0 0 to produce _WFK input file (can i take advantage of symmetry in this run? should i converge wavefunctions with iscf -2 afterwards?)
- individual runs for each q-point with irdwfk 1 and kptopt 3
Third question is about number of grid points in responce calculation. I found that responce calculations for my system with ngkpt>12 cannot be done due to Out-of-Memory errors (a job with 96 processors on cray XT6m for q=0.5,0.5,0 of A15 structure):
Increasing number of processors did not really help. What can be done to reduce memory needs of this calculation?
Any help is appreciated,
Ruslan Zinetullin
I am trying to do a responce calculation with PAW potentials. Converging density is quickly done but the problem occurs when i try to converge wavefunctions using iscf -3
Code: Select all
# 2. converge responce to d/dk
iscf1 -3
kptopt1 2
rfphon1 0
rfelfd1 2
tolwfr1 1.0d-22
# 3. responce to Q=0
getddk2 2
kptopt2 2
rfelfd2 3
It seems, that the system does not converge at all, as can be seen in output
Code: Select all
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -45.736192492181 -4.574E+01 7.977E-01 0.000E+00
ETOT 2 -46.354527419797 -6.183E-01 5.299E-01 0.000E+00
ETOT 3 -46.401130927362 -4.660E-02 1.272E+00 0.000E+00
ETOT 4 -46.397162406766 3.969E-03 1.191E+00 0.000E+00
ETOT 5 -46.398055674238 -8.933E-04 1.497E+00 0.000E+00
ETOT 6 -46.347604885697 5.045E-02 2.263E+00 0.000E+00
ETOT 7 -46.358587559944 -1.098E-02 2.309E+00 0.000E+00
ETOT 8 -46.318810908718 3.978E-02 3.369E+00 0.000E+00
ETOT 9 -46.298235890568 2.058E-02 2.828E+00 0.000E+00
ETOT 10 -46.277683366679 2.055E-02 4.298E+00 0.000E+00
ETOT 11 -46.275402375590 2.281E-03 3.143E+00 0.000E+00
ETOT 12 -46.220355643065 5.505E-02 5.058E+00 0.000E+00
ETOT 13 -46.238456591518 -1.810E-02 3.807E+00 0.000E+00
ETOT 14 -46.206598389753 3.186E-02 5.678E+00 0.000E+00
ETOT 15 -46.186604453668 1.999E-02 4.359E+00 0.000E+00
ETOT 16 -46.172633619957 1.397E-02 6.182E+00 0.000E+00
ETOT 17 -46.177863714078 -5.230E-03 4.804E+00 0.000E+00
ETOT 18 -46.132110261736 4.575E-02 6.591E+00 0.000E+00
ETOT 19 -46.153101989510 -2.099E-02 5.201E+00 0.000E+00
ETOT 20 -46.121826117739 3.128E-02 6.923E+00 0.000E+00
ETOT 21 -46.114789289932 7.037E-03 5.609E+00 0.000E+00
ETOT 22 -46.107450928316 7.338E-03 7.191E+00 0.000E+00
ETOT 23 -46.114623621245 -7.173E-03 5.963E+00 0.000E+00
ETOT 24 -46.070461895234 4.416E-02 7.408E+00 0.000E+00
ETOT 25 -46.097296090667 -2.683E-02 6.266E+00 0.000E+00
ETOT 26 -46.077519928066 1.978E-02 7.584E+00 0.000E+00
ETOT 27 -46.069253403734 8.267E-03 6.523E+00 0.000E+00
ETOT 28 -46.062380503081 6.873E-03 7.727E+00 0.000E+00
ETOT 29 -46.076245680092 -1.387E-02 6.738E+00 0.000E+00
....
Is it a general limitation of current abinit implementation or am i missing some option?
Second question is more general and regards doing responce calculations with wavefunctions loaded from _WFK file (.fhi pseudopotentials). Restarting produces get following warning:
-P-0000 hdr_check: WARNING -
-P-0000 Restart of self-consistent calculation need translated wavefunctions.
-P-0000 Indeed, critical differences between current calculation and
-P-0000 restart file have been detected in:
-P-0000 * the number, position, or weight of k-points
-P-0000 * the format of wavefunctions (istwfk)
allthough i set istwfk *1 during initial run. Is this warning rather harmless or does it have negative consequences regarding calculations? Is there a way to get rid of this warning? Till now i did RF calculations this way:
- convergence of density with kptopt 3 and shiftk 0 0 0 to produce _WFK input file (can i take advantage of symmetry in this run? should i converge wavefunctions with iscf -2 afterwards?)
- individual runs for each q-point with irdwfk 1 and kptopt 3
Third question is about number of grid points in responce calculation. I found that responce calculations for my system with ngkpt>12 cannot be done due to Out-of-Memory errors (a job with 96 processors on cray XT6m for q=0.5,0.5,0 of A15 structure):
Code: Select all
newkpt: loop on k-points done in parallel
aborting job:
Fatal error in MPIDI_CRAY_SMPClus_Allreduce: Other MPI error, error stack:
MPIDI_CRAY_SMPClus_Allreduce(209): MPIDI_CRAY_SMPClus_Allreduce(sendbuf=0x2aaaf52db010, recvbuf=0x2aaafef1c010, count=20480000, type=MPI_DOUBLE_PRECISION, op=MPI_SUM, comm=MPI_COMM_WORLD) failed
MPIR_Allreduce(193)..............: Unable to allocate 163840000 bytes of memory for temporary buffer (probably out of memory)
[NID 00171] 2010-08-19 14:46:56 Apid 19696: initiated application termination
Application 19696 exit codes: 1
Application 19696 exit signals: Killed
Application 19696 resources: utime 0, stime 0
Increasing number of processors did not really help. What can be done to reduce memory needs of this calculation?
Any help is appreciated,
Ruslan Zinetullin