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qdc19800214

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帖子: 743
在线: 150.8小时
虫号: 1345255
注册: 2011-07-14
性别: GG
专业: 凝聚态物性 II ：电子结构

[求助] pwscf计算超导温度Tc时最后一步时出现错误

我用pw计算超导温度最后一步时，出现了如下错误：

Image             PC             Routine          Line       Source
lambda.x          000000000049331D  Unknown             Unknown  Unknown
lambda.x          0000000000491E25  Unknown             Unknown  Unknown
lambda.x          00000000004420B0  Unknown             Unknown  Unknown
lambda.x          000000000040965F  Unknown             Unknown  Unknown
lambda.x          0000000000408E92  Unknown             Unknown  Unknown
lambda.x          00000000004243FC  Unknown             Unknown  Unknown
lambda.x          00000000004035B9  MAIN__                   60  lambda.f90
lambda.x          00000000004034FC  Unknown             Unknown  Unknown
libc.so.6       000000394421D994  Unknown             Unknown  Unknown
lambda.x          0000000000403409  Unknown             Unknown  Unknown
forrtl: severe (24): end-of-file during read, unit 5, file stdin
Image             PC             Routine          Line       Source
lambda.x          000000000049331D  Unknown             Unknown  Unknown
lambda.x          0000000000491E25  Unknown             Unknown  Unknown
lambda.x          00000000004420B0  Unknown             Unknown  Unknown
lambda.x          000000000040965F  Unknown             Unknown  Unknown
lambda.x          0000000000408E92  Unknown             Unknown  Unknown
lambda.x          00000000004243FC  Unknown             Unknown  Unknown
lambda.x          00000000004035B9  MAIN__                   60  lambda.f90
lambda.x          00000000004034FC  Unknown             Unknown  Unknown
libc.so.6       000000394421D994  Unknown             Unknown  Unknown
lambda.x          0000000000403409  Unknown             Unknown  Unknown
forrtl: severe (29): file not found, unit 4, file /lustre/data/diamond/qiu/PWSCF-examples/WorkFct_example/test/PWSCF/ep/elph/fort.4

请教高手，这是什么原因。怎么解决呀？

我的全部输入文件是这样的：

#!/bin/sh
#BSUB -q vasp
#BSUB -app vasp
#BSUB -a intelmpi
#BSUB -o %J.lsf.output
#BSUB -n 12
#BSUB -R "span[ptile=12]"

cat > wd.in << EOF
25  0.5  1
6
         0.0000000 0.0000000 0.0000000 0.2500000
         0.0000000 0.0000000  -0.1720034 0.2500000
         0.1471296  -0.0575124 0.0000000 0.5000000
         0.1471296  -0.0575124  -0.1720034 0.5000000
         0.0000000  -0.1150248 0.0000000 0.2500000
         0.0000000  -0.1150248  -0.1720034 0.2500000

elph. 0.000000. 0.000000. 0.000000
elph. 0.000000. 0.000000.-0.172003
elph. 0.000000.-0.115025. 0.000000
elph. 0.000000.-0.115025.-0.172003
elph. 0.147130.-0.057512. 0.000000
elph. 0.147130.-0.057512.-0.172003

0.13                   ! \mu the Coloumb coefficient in the modified
                     ! Allen-Dynes formula for T_c (via \omega_log)
EOF
mpirun -n 12 /data3/home/diamond/apps/espresso-4.2/bin/lambda.x < wd.in> wd.out

求高手指点！谢谢！！！

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qdc19800214

木虫 (正式写手)

应助: 0 (幼儿园)
金币: 5626.3
散金: 1019
红花: 3
帖子: 743
在线: 150.8小时
虫号: 1345255
注册: 2011-07-14
性别: GG
专业: 凝聚态物性 II ：电子结构

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2楼2016-03-24 14:25:44

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