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Error comes for Spin-Orbit calculation

Posted: Wed Jun 30, 2010 7:01 pm
by Arti
Hello,
I have compiled VASP 5.2 with pgf90 compiler on 64 bit machine. I compiled it both for SO calculation. It gets compiled properly. I is working properly for no SO calculation. But when I run S-O calculation for any system It shows the following error:

vasp.5.2.2 15Apr09 complex
POSCAR found : 1 types and 2 ions
LDA part: xc-table for Pade appr. of Perdew
PGFIO-F-235/formatted write/unit=8/edit descriptor does not match item type.
File name = OUTCAR formatted, sequential access record = 1669
In source file relativistic.f, at line number 487

Does anyone has any idea how to tackle with this problem.
Thanks in advance.

Error comes for Spin-Orbit calculation

Posted: Thu Jul 01, 2010 7:26 am
by admin
sorry, I cannot reproduce this error on our machines, so it must be compiler-dependent.
Please check if it helps to replace the lines following 566 in relativistic.F:
WRITE(IU6,10) ALPHA, BETA,COS(BETA)*COS(ALPHA),-SIN(ALPHA),SIN(BETA)*COS(ALPHA), & COS(BETA)*SIN(ALPHA),COS(ALPHA),SIN(BETA)*SIN(ALPHA), & -SIN(BETA),0,COS(BETA), & COS(BETA)*COS(ALPHA),COS(BETA)*SIN(ALPHA),-SIN(BETA), & -SIN(ALPHA),COS(ALPHA),0, & SIN(BETA)*COS(ALPHA),SIN(BETA)*SIN(ALPHA),COS(BETA)
by
WRITE(IU6,10) ALPHA, BETA,COS(BETA)*COS(ALPHA),-SIN(ALPHA),SIN(BET
A)*COS(ALPHA), &
COS(BETA)*SIN(ALPHA),COS(ALPHA),SIN(BETA)*SIN(ALPHA), &
-SIN(BETA),0.0D0,COS(BETA), &
COS(BETA)*COS(ALPHA),COS(BETA)*SIN(ALPHA),-SIN(BETA), &
-SIN(ALPHA),COS(ALPHA),0.0D0, &
SIN(BETA)*COS(ALPHA),SIN(BETA)*SIN(ALPHA),COS(BETA)

(i.e, replace the 0 by 0.0D0), maybe the Portland compiler is more strict than the Intel compiler does not automatically convert the integer numbers o by real numbers 0.0 In any case, these 2 numbers should be real numbers to match the FORMAT statement